Receptor
PDB id Resolution Class Description Source Keywords
1QMZ 2.2 Å EC: 2.7.11.22 PHOSPHORYLATED CDK2-CYCLYIN A-SUBSTRATE PEPTIDE COMPLEX HOMO SAPIENS CELL CYCLE COMPLEX (PROTEIN KINASE/CYCLIN) CYCLIN CDK PHOSPHORYLATION SUBSTRATE COMPLEX
Ref.: THE STRUCTURAL BASIS FOR SPECIFICITY OF SUBSTRATE AND RECRUITMENT PEPTIDES FOR CYCLIN-DEPENDENT KINASES NAT.CELL BIOL. V. 1 438 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATP A:381;
C:381;
 Valid;
Valid;
 none;
none;
 submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
HIS HIS ALA SER PRO ARG LYS E:2;
F:2;
 Valid;
Valid;
 none;
none;
 submit data
818.962 n/a O=C(N...
MG A:383;
C:383;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BPM 2.4 Å EC: 2.7.11.22 STRUCTURE OF CDK2-CYCLIN A WITH PHA-630529 HOMO SAPIENS PROTEIN KINASE TRANSFERASE SERINE/THREONINE-PROTEIN KINASEPHOSPHORYLATION CELL DIVISION CYCLIN
Ref.: 3-AMINOPYRAZOLE INHIBITORS OF CDK2-CYCLIN A AS ANTI AGENTS. 2. LEAD OPTIMIZATION J.MED.CHEM. V. 48 2944 2005
Members (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4CFN ic50 = 49 uM JYM C13 H16 F3 N5 O C1CCC(CC1)....
2 3BHU ic50 = 0.003 uM MHR C14 H15 N5 O CCCOc1ccnc....
3 1E9H ic50 = 35 nM INR C16 H10 N2 O5 S c1ccc2c(c1....
4 4EOL - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
5 1OIU ic50 = 0.21 uM N76 C18 H22 N6 O3 S c1cc(cc(c1....
6 3BHV ic50 = 0.08 uM VAR C14 H11 N7 O c1cnc(n2c1....
7 4EOQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 2G9X ic50 = 45 nM NU5 C23 H32 N6 O4 S c1cc(ccc1N....
9 3MY5 ic50 = 65 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
10 1P5E - TBS C6 H Br4 N3 c12c(c(c(c....
11 2IW6 ic50 = 0.14 uM QQ2 C24 H27 Cl N6 O2 Cc1ccc(c(c....
12 1OKV ic50 = 0.68 uM ARG ARG LEU ILE PHE NH2 n/a n/a
13 1H1R ic50 = 2.3 uM 6CP C18 H20 Cl N5 O c1cc(cc(c1....
14 1OKW ic50 = 5.6 uM ACE ARG ARG LEU ASN FCL NH2 n/a n/a
15 1OI9 ic50 = 69 nM N20 C18 H21 N5 O2 c1cc(ccc1N....
16 4EON - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
17 4EOJ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
18 2UZE ic50 = 47 uM C95 C15 H10 N2 O4 S [H]/N=C/1N....
19 1PKD - UCN C28 H26 N4 O4 C[C@@]12[C....
20 4CFV ic50 = 23.5 uM 75X C19 H23 N5 O2 Cc1c(cccc1....
21 6GUC Kd = 25 nM SU9 C13 H11 N3 O2 COc1ccc2c(....
22 3BHT ic50 = 0.011 uM MFR C12 H11 N5 O COc1ccnc2c....
23 2IW8 ic50 = 103 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
24 4BCO Ki = 0.131 uM T6Q C23 H26 N8 O S Cc1c(sc(n1....
25 2UUE ic50 = 1.3 uM ARG LEU ILE PFF NH2 GVC n/a n/a
26 1FIN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 4EOI - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
28 4II5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 1VYW ic50 = 37 nM 292 C18 H17 N3 O c1ccc2cc(c....
30 2UZL ic50 = 0.61 uM C94 C15 H10 F3 N3 O4 S2 [H]/N=C/1N....
31 1H24 Kd = 0.5 uM PRO VAL LYS ARG ARG LEU ASP LEU GLU n/a n/a
32 1H1Q ic50 = 1 uM 2A6 C18 H21 N5 O c1ccc(cc1)....
33 3DDQ ic50 = 0.21 uM RRC C19 H26 N6 O CC[C@H](CO....
34 2WEV ic50 = 30 uM ACE ARG ARG B3L MEA NH2 n/a n/a
35 1OIY ic50 = 64 nM N41 C19 H22 N6 O2 c1cc(ccc1C....
36 4I3Z Kd = 51.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 4EOP - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
38 6GVA ic50 = 5 nM FCQ C22 H25 N7 S CC(C)c1c2c....
39 2C5O ic50 = 6.5 uM CK2 C9 H10 N4 S Cc1c(sc(n1....
40 2WIH ic50 = 0.045 uM P48 C25 H32 N8 O CC1(Cc2cnc....
41 2IW9 ic50 = 8.9 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
42 4EOO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
43 2BPM ic50 = 2 nM 529 C18 H19 N5 O2 C[C@@H](c1....
44 1H1S Ki = 6 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
45 2C5N ic50 = 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
46 4BCP Ki = 568 nM T3C C21 H24 N8 S Cc1c(sc(n1....
47 3F5X ic50 = 1040 nM EZV C25 H25 N7 CN1CCN(CC1....
48 3QHR - PRO LYS THR PRO LYS LYS ALA LYS LYS LEU n/a n/a
49 4BCK Ki = 0.004 uM T3E C16 H15 N7 O2 S2 Cc1c(sc(n1....
50 1H1P Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
51 4EOR Ki = 500 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
52 1QMZ - HIS HIS ALA SER PRO ARG LYS n/a n/a
53 4EOM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
54 2CJM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
55 3QHW - PRO LYS THR PRO LYS LYS ALA LYS LYS LEU n/a n/a
56 3TNW - F18 C9 H10 N6 O c1cc(ccc1/....
57 4CFW ic50 = 0.51 uM SQ9 C19 H24 N6 O3 S Cc1c(cccc1....
70% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4CFN ic50 = 49 uM JYM C13 H16 F3 N5 O C1CCC(CC1)....
2 3BHU ic50 = 0.003 uM MHR C14 H15 N5 O CCCOc1ccnc....
3 1E9H ic50 = 35 nM INR C16 H10 N2 O5 S c1ccc2c(c1....
4 4EOL - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
5 1OIU ic50 = 0.21 uM N76 C18 H22 N6 O3 S c1cc(cc(c1....
6 3BHV ic50 = 0.08 uM VAR C14 H11 N7 O c1cnc(n2c1....
7 4EOQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 2G9X ic50 = 45 nM NU5 C23 H32 N6 O4 S c1cc(ccc1N....
9 3MY5 ic50 = 65 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
10 1P5E - TBS C6 H Br4 N3 c12c(c(c(c....
11 2IW6 ic50 = 0.14 uM QQ2 C24 H27 Cl N6 O2 Cc1ccc(c(c....
12 1OKV ic50 = 0.68 uM ARG ARG LEU ILE PHE NH2 n/a n/a
13 1H1R ic50 = 2.3 uM 6CP C18 H20 Cl N5 O c1cc(cc(c1....
14 1OKW ic50 = 5.6 uM ACE ARG ARG LEU ASN FCL NH2 n/a n/a
15 1OI9 ic50 = 69 nM N20 C18 H21 N5 O2 c1cc(ccc1N....
16 4EON - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
17 4EOJ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
18 2UZE ic50 = 47 uM C95 C15 H10 N2 O4 S [H]/N=C/1N....
19 1PKD - UCN C28 H26 N4 O4 C[C@@]12[C....
20 4CFV ic50 = 23.5 uM 75X C19 H23 N5 O2 Cc1c(cccc1....
21 6GUC Kd = 25 nM SU9 C13 H11 N3 O2 COc1ccc2c(....
22 3BHT ic50 = 0.011 uM MFR C12 H11 N5 O COc1ccnc2c....
23 2IW8 ic50 = 103 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
24 4BCO Ki = 0.131 uM T6Q C23 H26 N8 O S Cc1c(sc(n1....
25 2UUE ic50 = 1.3 uM ARG LEU ILE PFF NH2 GVC n/a n/a
26 1FIN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 4EOI - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
28 4II5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 1VYW ic50 = 37 nM 292 C18 H17 N3 O c1ccc2cc(c....
30 2UZL ic50 = 0.61 uM C94 C15 H10 F3 N3 O4 S2 [H]/N=C/1N....
31 1H24 Kd = 0.5 uM PRO VAL LYS ARG ARG LEU ASP LEU GLU n/a n/a
32 1H1Q ic50 = 1 uM 2A6 C18 H21 N5 O c1ccc(cc1)....
33 3DDQ ic50 = 0.21 uM RRC C19 H26 N6 O CC[C@H](CO....
34 2WEV ic50 = 30 uM ACE ARG ARG B3L MEA NH2 n/a n/a
35 1OIY ic50 = 64 nM N41 C19 H22 N6 O2 c1cc(ccc1C....
36 4I3Z Kd = 51.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 4EOP - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
38 6GVA ic50 = 5 nM FCQ C22 H25 N7 S CC(C)c1c2c....
39 2C5O ic50 = 6.5 uM CK2 C9 H10 N4 S Cc1c(sc(n1....
40 2WIH ic50 = 0.045 uM P48 C25 H32 N8 O CC1(Cc2cnc....
41 2IW9 ic50 = 8.9 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
42 4EOO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
43 2BPM ic50 = 2 nM 529 C18 H19 N5 O2 C[C@@H](c1....
44 1H1S Ki = 6 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
45 2C5N ic50 = 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
46 4BCP Ki = 568 nM T3C C21 H24 N8 S Cc1c(sc(n1....
47 3F5X ic50 = 1040 nM EZV C25 H25 N7 CN1CCN(CC1....
48 3QHR - PRO LYS THR PRO LYS LYS ALA LYS LYS LEU n/a n/a
49 4BCK Ki = 0.004 uM T3E C16 H15 N7 O2 S2 Cc1c(sc(n1....
50 1H1P Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
51 4EOR Ki = 500 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
52 1QMZ - HIS HIS ALA SER PRO ARG LYS n/a n/a
53 4EOM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
54 2CJM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
55 3QHW - PRO LYS THR PRO LYS LYS ALA LYS LYS LEU n/a n/a
56 3TNW - F18 C9 H10 N6 O c1cc(ccc1/....
57 4CFW ic50 = 0.51 uM SQ9 C19 H24 N6 O3 S Cc1c(cccc1....
50% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4CFN ic50 = 49 uM JYM C13 H16 F3 N5 O C1CCC(CC1)....
2 3BHU ic50 = 0.003 uM MHR C14 H15 N5 O CCCOc1ccnc....
3 1E9H ic50 = 35 nM INR C16 H10 N2 O5 S c1ccc2c(c1....
4 4EOL - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
5 1OIU ic50 = 0.21 uM N76 C18 H22 N6 O3 S c1cc(cc(c1....
6 3BHV ic50 = 0.08 uM VAR C14 H11 N7 O c1cnc(n2c1....
7 4EOQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 2G9X ic50 = 45 nM NU5 C23 H32 N6 O4 S c1cc(ccc1N....
9 3MY5 ic50 = 65 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
10 1P5E - TBS C6 H Br4 N3 c12c(c(c(c....
11 2IW6 ic50 = 0.14 uM QQ2 C24 H27 Cl N6 O2 Cc1ccc(c(c....
12 1OKV ic50 = 0.68 uM ARG ARG LEU ILE PHE NH2 n/a n/a
13 1H1R ic50 = 2.3 uM 6CP C18 H20 Cl N5 O c1cc(cc(c1....
14 1OKW ic50 = 5.6 uM ACE ARG ARG LEU ASN FCL NH2 n/a n/a
15 1OI9 ic50 = 69 nM N20 C18 H21 N5 O2 c1cc(ccc1N....
16 4EON - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
17 4EOJ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
18 2UZE ic50 = 47 uM C95 C15 H10 N2 O4 S [H]/N=C/1N....
19 1PKD - UCN C28 H26 N4 O4 C[C@@]12[C....
20 4CFV ic50 = 23.5 uM 75X C19 H23 N5 O2 Cc1c(cccc1....
21 6GUC Kd = 25 nM SU9 C13 H11 N3 O2 COc1ccc2c(....
22 3BHT ic50 = 0.011 uM MFR C12 H11 N5 O COc1ccnc2c....
23 2IW8 ic50 = 103 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
24 4BCO Ki = 0.131 uM T6Q C23 H26 N8 O S Cc1c(sc(n1....
25 2UUE ic50 = 1.3 uM ARG LEU ILE PFF NH2 GVC n/a n/a
26 1FIN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 4EOI - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
28 4II5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 1VYW ic50 = 37 nM 292 C18 H17 N3 O c1ccc2cc(c....
30 2UZL ic50 = 0.61 uM C94 C15 H10 F3 N3 O4 S2 [H]/N=C/1N....
31 1H24 Kd = 0.5 uM PRO VAL LYS ARG ARG LEU ASP LEU GLU n/a n/a
32 1H1Q ic50 = 1 uM 2A6 C18 H21 N5 O c1ccc(cc1)....
33 3DDQ ic50 = 0.21 uM RRC C19 H26 N6 O CC[C@H](CO....
34 2WEV ic50 = 30 uM ACE ARG ARG B3L MEA NH2 n/a n/a
35 1OIY ic50 = 64 nM N41 C19 H22 N6 O2 c1cc(ccc1C....
36 4I3Z Kd = 51.3 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 4EOP - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
38 6GVA ic50 = 5 nM FCQ C22 H25 N7 S CC(C)c1c2c....
39 2C5O ic50 = 6.5 uM CK2 C9 H10 N4 S Cc1c(sc(n1....
40 2WIH ic50 = 0.045 uM P48 C25 H32 N8 O CC1(Cc2cnc....
41 2IW9 ic50 = 8.9 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
42 4EOO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
43 2BPM ic50 = 2 nM 529 C18 H19 N5 O2 C[C@@H](c1....
44 1H1S Ki = 6 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
45 2C5N ic50 = 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
46 4BCP Ki = 568 nM T3C C21 H24 N8 S Cc1c(sc(n1....
47 3F5X ic50 = 1040 nM EZV C25 H25 N7 CN1CCN(CC1....
48 3QHR - PRO LYS THR PRO LYS LYS ALA LYS LYS LEU n/a n/a
49 4BCK Ki = 0.004 uM T3E C16 H15 N7 O2 S2 Cc1c(sc(n1....
50 1H1P Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
51 4EOR Ki = 500 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
52 1QMZ - HIS HIS ALA SER PRO ARG LYS n/a n/a
53 4EOM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
54 2CJM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
55 3QHW - PRO LYS THR PRO LYS LYS ALA LYS LYS LEU n/a n/a
56 3TNW - F18 C9 H10 N6 O c1cc(ccc1/....
57 4CFW ic50 = 0.51 uM SQ9 C19 H24 N6 O3 S Cc1c(cccc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ATP; Similar ligands found: 489
No: Ligand ECFP6 Tc MDL keys Tc
1 ATP 1 1
2 HEJ 1 1
3 AQP 0.985507 1
4 5FA 0.985507 1
5 AP5 0.927536 0.971831
6 B4P 0.927536 0.971831
7 BA3 0.913043 0.971831
8 ADP 0.9 1
9 A2D 0.884058 0.971831
10 AGS 0.84 0.945946
11 6YZ 0.833333 0.972222
12 AT4 0.810811 0.958904
13 AN2 0.810811 0.985915
14 25L 0.809524 0.985915
15 APR 0.802632 0.971831
16 AR6 0.802632 0.971831
17 M33 0.8 0.958333
18 ACQ 0.794872 0.972222
19 TAT 0.794872 0.958904
20 T99 0.794872 0.958904
21 AD9 0.792208 0.972222
22 ACP 0.789474 0.972222
23 A 0.788732 0.971429
24 AMP 0.788732 0.971429
25 ANP 0.772152 0.972222
26 HQG 0.756098 0.985915
27 CA0 0.753247 0.945205
28 ADX 0.753247 0.873418
29 A22 0.746988 0.985915
30 50T 0.74359 0.958333
31 KG4 0.74359 0.945205
32 PRX 0.734177 0.893333
33 APC 0.734177 0.958904
34 ABM 0.733333 0.917808
35 45A 0.733333 0.917808
36 ATF 0.731707 0.958904
37 7D4 0.730769 0.905405
38 ITT 0.730769 0.943662
39 AMP MG 0.72973 0.929577
40 ADQ 0.729412 0.945205
41 A3R 0.729412 0.907895
42 AP2 0.714286 0.958904
43 A12 0.714286 0.958904
44 A1R 0.709302 0.907895
45 SRA 0.706667 0.918919
46 JNT 0.701149 0.945205
47 5AL 0.698795 0.931507
48 8LE 0.698795 0.894737
49 ADP MG 0.696203 0.943662
50 ADP BEF 0.696203 0.943662
51 JSQ 0.695122 0.945946
52 HFD 0.695122 0.945946
53 9X8 0.693182 0.92
54 OAD 0.693182 0.945205
55 AU1 0.6875 0.972222
56 APC MG 0.682927 0.917808
57 8LH 0.682353 0.906667
58 SRP 0.682353 0.906667
59 G5P 0.680851 0.921053
60 25A 0.678161 0.971831
61 OZV 0.678161 0.971831
62 3OD 0.677778 0.945205
63 4AD 0.670455 0.92
64 G3A 0.670213 0.921053
65 8LQ 0.666667 0.906667
66 QA7 0.666667 0.894737
67 00A 0.662921 0.883117
68 ADP PO3 0.662651 0.943662
69 RBY 0.662651 0.932432
70 ADV 0.662651 0.932432
71 ATP MG 0.662651 0.943662
72 BIS 0.659341 0.933333
73 5SV 0.659091 0.848101
74 OOB 0.659091 0.931507
75 8QN 0.659091 0.931507
76 GTA 0.65625 0.886076
77 KMQ 0.655914 0.932432
78 BEF ADP 0.654762 0.917808
79 UP5 0.653061 0.92
80 AMO 0.651685 0.932432
81 PAJ 0.651685 0.884615
82 VO4 ADP 0.651163 0.945205
83 2A5 0.650602 0.918919
84 MAP 0.647727 0.945946
85 3AT 0.647059 0.971831
86 AHX 0.644444 0.896104
87 DLL 0.644444 0.931507
88 ATR 0.642857 0.971429
89 PAP 0.642857 0.985714
90 PTJ 0.641304 0.896104
91 V2G 0.639535 0.896104
92 7D3 0.6375 0.905405
93 3UK 0.637363 0.918919
94 SON 0.634146 0.932432
95 A4P 0.633663 0.843373
96 ANP MG 0.632184 0.931507
97 ALF ADP 0.632184 0.87013
98 LAD 0.630435 0.860759
99 PR8 0.630435 0.85
100 B5V 0.630435 0.906667
101 WAQ 0.630435 0.883117
102 AFH 0.628866 0.884615
103 LMS 0.628205 0.82716
104 DTP 0.627907 0.905405
105 GAP 0.627907 0.893333
106 TXA 0.623656 0.932432
107 ME8 0.623656 0.839506
108 NB8 0.623656 0.896104
109 1ZZ 0.623656 0.839506
110 FYA 0.623656 0.905405
111 DQV 0.622449 0.958333
112 T5A 0.621359 0.841463
113 XYA 0.619718 0.84507
114 RAB 0.619718 0.84507
115 ADN 0.619718 0.84507
116 DAL AMP 0.611111 0.905405
117 9SN 0.610526 0.871795
118 48N 0.61 0.896104
119 AP0 0.607843 0.896104
120 9ZD 0.604396 0.907895
121 9ZA 0.604396 0.907895
122 B5M 0.604167 0.894737
123 B5Y 0.604167 0.894737
124 FA5 0.604167 0.906667
125 NAX 0.60396 0.873418
126 DND 0.60396 0.932432
127 NAI 0.60396 0.907895
128 6V0 0.60396 0.896104
129 TXD 0.60396 0.907895
130 ADP BMA 0.602151 0.918919
131 A2R 0.6 0.985915
132 OMR 0.598039 0.851852
133 TXE 0.598039 0.907895
134 XAH 0.597938 0.839506
135 7DT 0.593023 0.985714
136 AOC 0.592593 0.821918
137 L3W 0.592233 0.932432
138 4UV 0.591837 0.894737
139 DDS 0.590909 0.878378
140 139 0.590476 0.873418
141 CNA 0.584906 0.932432
142 6AD 0.58427 0.909091
143 5AS 0.583333 0.77907
144 5N5 0.581081 0.819444
145 GA7 0.58 0.906667
146 4UU 0.58 0.894737
147 4TC 0.576923 0.896104
148 ADJ 0.575472 0.851852
149 5CD 0.573333 0.805556
150 A4D 0.573333 0.819444
151 RGT 0.571429 0.958904
152 A3P 0.571429 0.971429
153 7D5 0.56962 0.878378
154 LAQ 0.568627 0.839506
155 NO7 0.565217 0.932432
156 F2R 0.564815 0.864198
157 80F 0.563636 0.841463
158 CUU 0.563218 0.971831
159 YLP 0.563107 0.819277
160 UPA 0.561905 0.907895
161 AV2 0.56044 0.917808
162 COD 0.559633 0.811765
163 4UW 0.557692 0.860759
164 JB6 0.556701 0.883117
165 3AM 0.555556 0.929577
166 ATP A 0.555556 0.930556
167 ATP A A A 0.555556 0.930556
168 A2P 0.552941 0.957143
169 TYM 0.552381 0.906667
170 NA7 0.552083 0.958904
171 EP4 0.551282 0.753247
172 MYR AMP 0.55102 0.817073
173 PPS 0.549451 0.873418
174 YLB 0.54717 0.819277
175 YLC 0.54717 0.839506
176 DAT 0.545455 0.905405
177 NAD 0.545455 0.931507
178 H1Q 0.545455 0.90411
179 G5A 0.544444 0.77907
180 DTA 0.544304 0.786667
181 M2T 0.544304 0.734177
182 3DH 0.54321 0.773333
183 128 0.542857 0.776471
184 AHZ 0.538462 0.817073
185 SSA 0.537634 0.8
186 GTP 0.537634 0.92
187 MTA 0.5375 0.773333
188 IOT 0.537037 0.831325
189 A3D 0.535714 0.918919
190 AR6 AR6 0.533981 0.917808
191 ARG AMP 0.533981 0.829268
192 7MD 0.533981 0.8625
193 YLA 0.53211 0.819277
194 IMO 0.529412 0.929577
195 AMP DBH 0.529412 0.893333
196 TAD 0.528846 0.884615
197 AYB 0.527273 0.809524
198 HDV 0.526882 0.893333
199 A5A 0.526882 0.807229
200 TSB 0.526316 0.819277
201 EAD 0.525424 0.873418
202 2AM 0.52439 0.943662
203 6RE 0.52381 0.759494
204 6MZ 0.523256 0.930556
205 7DD 0.522727 0.985714
206 CZF 0.521739 0.931507
207 V3L 0.521739 0.971831
208 AVV 0.520833 0.896104
209 BTX 0.517857 0.841463
210 NAE 0.517241 0.894737
211 QBQ 0.516129 0.906667
212 52H 0.515789 0.77907
213 VMS 0.515789 0.788235
214 54H 0.515789 0.788235
215 NSS 0.515464 0.8
216 BT5 0.513274 0.831325
217 NAQ 0.512821 0.871795
218 ZAS 0.511905 0.766234
219 A3N 0.511628 0.786667
220 J7C 0.511628 0.769231
221 5X8 0.511111 0.763158
222 5CA 0.510417 0.8
223 53H 0.510417 0.77907
224 8X1 0.510417 0.752809
225 NVA LMS 0.510204 0.752809
226 ARU 0.510204 0.860759
227 ALF ADP 3PG 0.509259 0.8375
228 AF3 ADP 3PG 0.509259 0.8375
229 38V 0.508475 0.886076
230 ZID 0.508475 0.918919
231 P1H 0.508197 0.851852
232 OVE 0.505882 0.905405
233 S4M 0.505747 0.666667
234 LEU LMS 0.50505 0.730337
235 LPA AMP 0.504673 0.817073
236 NAD TDB 0.504587 0.917808
237 7MC 0.504587 0.841463
238 NAD IBO 0.504587 0.917808
239 D4F 0.504274 0.839506
240 P5A 0.5 0.744444
241 DZD 0.5 0.884615
242 DSZ 0.5 0.8
243 MAO 0.5 0.759036
244 DSH 0.5 0.725
245 LSS 0.5 0.761364
246 FB0 0.5 0.804598
247 NDE 0.495935 0.932432
248 N0B 0.495798 0.819277
249 M24 0.495726 0.85
250 YLY 0.495726 0.809524
251 NJP 0.495575 0.945946
252 9K8 0.49505 0.714286
253 MGP 0.494737 0.884615
254 6C6 0.494624 0.881579
255 O02 0.494624 0.921053
256 NWW 0.493671 0.760563
257 NAJ PZO 0.491379 0.848101
258 0WD 0.491228 0.921053
259 6G0 0.489583 0.884615
260 GJV 0.488636 0.75
261 6FA 0.488189 0.841463
262 5AD 0.486842 0.746479
263 KAA 0.485149 0.752809
264 GSU 0.485149 0.77907
265 71V 0.483146 0.907895
266 NEC 0.482759 0.746667
267 A3G 0.482759 0.8
268 ODP 0.482456 0.909091
269 K3K 0.480769 0.802632
270 FAS 0.48062 0.851852
271 FAD 0.48062 0.851852
272 7D7 0.480519 0.743243
273 FDA 0.480315 0.833333
274 N6P 0.48 0.915493
275 2SA 0.479167 0.932432
276 GP3 0.478723 0.921053
277 AMP NAD 0.478261 0.905405
278 SFG 0.478261 0.75
279 4TA 0.478261 0.807229
280 NDP 0.477876 0.921053
281 NPW 0.477876 0.886076
282 LQJ 0.47619 0.917808
283 NDC 0.47619 0.871795
284 YSA 0.47619 0.77907
285 NAJ PYZ 0.475 0.807229
286 MGO 0.474227 0.860759
287 NZQ 0.473684 0.909091
288 TXP 0.473684 0.921053
289 6IA 0.473684 0.8375
290 GDP 0.473684 0.92
291 A7D 0.472527 0.776316
292 J4G 0.470588 0.92
293 SFD 0.469231 0.734043
294 SA8 0.468085 0.707317
295 A5D 0.468085 0.786667
296 ZDA 0.468085 0.864865
297 12D 0.46789 0.785714
298 PGS 0.467391 0.883117
299 MHZ 0.467391 0.697674
300 8PZ 0.466667 0.8
301 62F 0.466165 0.8625
302 D5M 0.465909 0.878378
303 DA 0.465909 0.878378
304 GGZ 0.464646 0.825
305 SAH 0.463158 0.74359
306 SAI 0.463158 0.734177
307 FAY 0.462687 0.8625
308 Y3J 0.4625 0.726027
309 B1U 0.462264 0.736264
310 PO4 PO4 A A A A PO4 0.460784 0.902778
311 AAM 0.460674 0.971429
312 RFL 0.459259 0.821429
313 SMM 0.459184 0.686047
314 HF7 0.459184 0.893333
315 C2R 0.458824 0.90411
316 AMZ 0.458824 0.916667
317 SAM 0.458333 0.690476
318 K3E 0.457944 0.792208
319 A3S 0.456522 0.810811
320 FNK 0.455224 0.804598
321 7C5 0.453704 0.818182
322 AAT 0.453608 0.707317
323 EEM 0.453608 0.690476
324 NWQ 0.453488 0.739726
325 XNP 0.452991 0.873418
326 PRT 0.45283 0.931507
327 K2R 0.451923 0.88
328 AIR 0.451219 0.901408
329 62X 0.45098 0.666667
330 KOY 0.45045 0.802632
331 GSP 0.45 0.873418
332 ETB 0.45 0.833333
333 DCA 0.45 0.823529
334 N5O 0.449438 0.763158
335 NIA 0.448276 0.822785
336 A3T 0.446809 0.821918
337 K15 0.446602 0.682353
338 PUA 0.446281 0.884615
339 QXP 0.445545 0.785714
340 6K6 0.445545 0.930556
341 GEK 0.445545 0.7375
342 4YB 0.445455 0.761364
343 V47 0.444444 0.783784
344 S7M 0.444444 0.690476
345 DG1 0.443548 0.921053
346 1DG 0.443548 0.921053
347 Z5A 0.443548 0.77907
348 COA 0.442623 0.823529
349 0T1 0.442623 0.823529
350 WSA 0.442478 0.788235
351 8BR 0.43956 0.906667
352 N5A 0.43956 0.736842
353 DZ4 0.438776 0.881579
354 8Q2 0.438596 0.772727
355 101 0.438202 0.878378
356 IDP 0.4375 0.918919
357 NVA 2AD 0.4375 0.759494
358 9JJ 0.435714 0.8625
359 KY2 0.435644 0.731707
360 NAP 0.435484 0.945205
361 K2W 0.435185 0.740741
362 APU 0.434783 0.894737
363 7RP 0.433333 0.928571
364 QXG 0.432692 0.776471
365 A6D 0.432692 0.722892
366 TAP 0.432 0.907895
367 AMX 0.432 0.833333
368 COS 0.432 0.804598
369 CAO 0.432 0.795455
370 J7V 0.432 0.833333
371 30N 0.432 0.752688
372 V1N 0.431193 0.917808
373 KL2 0.430233 0.837838
374 K38 0.429907 0.779221
375 649 0.429825 0.744444
376 P5F 0.429577 0.823529
377 NA0 0.428571 0.932432
378 7RA 0.428571 0.957747
379 SCO 0.428571 0.823529
380 R2V 0.428571 0.785714
381 CMX 0.428571 0.823529
382 0UM 0.427184 0.698795
383 KYB 0.427184 0.731707
384 GAV 0.427184 0.884615
385 1RB 0.426966 0.885714
386 QQY 0.426966 0.815789
387 ACK 0.426966 0.861111
388 GCP 0.425743 0.896104
389 G1R 0.425743 0.907895
390 ACO 0.425197 0.795455
391 FCX 0.425197 0.795455
392 FAM 0.425197 0.804598
393 OZP 0.424779 0.728395
394 O05 0.424528 0.843373
395 GNH 0.424242 0.907895
396 F2N 0.423611 0.813953
397 K2H 0.423077 0.75641
398 GKE 0.422018 0.884615
399 GDC 0.422018 0.884615
400 K3H 0.422018 0.75
401 GDD 0.422018 0.884615
402 KYE 0.422018 0.714286
403 HAX 0.421875 0.804598
404 3AD 0.421687 0.805556
405 9GM 0.421569 0.896104
406 GNP 0.421569 0.896104
407 FA9 0.42069 0.864198
408 TM1 0.420561 0.77381
409 KY5 0.420561 0.725
410 KB1 0.420561 0.698795
411 9BG 0.420168 0.896104
412 H6Y 0.42 0.945205
413 2MC 0.419847 0.769231
414 KXW 0.419643 0.707317
415 FYN 0.418605 0.823529
416 3KK 0.418605 0.804598
417 S8M 0.417476 0.759494
418 7L1 0.417323 0.795455
419 26A 0.416667 0.763158
420 2VA 0.416667 0.8
421 NHD 0.416667 0.905405
422 HZ2 0.415929 0.731707
423 QQX 0.41573 0.805195
424 CA6 0.415385 0.729167
425 OXK 0.415385 0.804598
426 MCD 0.415385 0.804598
427 SOP 0.415385 0.804598
428 COK 0.415385 0.804598
429 YZS 0.415385 0.729167
430 KGP 0.415385 0.729167
431 KY8 0.415094 0.728395
432 K2K 0.415094 0.7375
433 FAJ 0.414966 0.831325
434 NX8 0.414141 0.716049
435 Q34 0.413793 0.674419
436 YE1 0.413534 0.813953
437 RMB 0.413043 0.873239
438 FAI 0.413043 0.916667
439 AS 0.413043 0.833333
440 CO6 0.412214 0.804598
441 1VU 0.412214 0.795455
442 NMX 0.412214 0.76087
443 CMC 0.412214 0.804598
444 SXZ 0.411215 0.710843
445 ANZ 0.410714 0.8
446 SCA 0.410448 0.804598
447 SCD 0.409091 0.823529
448 CAJ 0.409091 0.804598
449 NAD BBN 0.408759 0.841463
450 HY8 0.408696 0.731707
451 EO7 0.408602 0.788235
452 D3Y 0.407767 0.789474
453 CC5 0.407407 0.816901
454 KGA 0.407407 0.744681
455 KH3 0.40708 0.674419
456 PLP AAD 0.406504 0.733333
457 SLU 0.406504 0.770115
458 G 0.40625 0.906667
459 5GP 0.40625 0.906667
460 MLC 0.406015 0.804598
461 KGJ 0.406015 0.752688
462 1HE 0.406015 0.786517
463 3HC 0.406015 0.813953
464 A1S 0.406015 0.804598
465 IVC 0.406015 0.813953
466 BCO 0.406015 0.804598
467 GTG 0.405405 0.886076
468 NMN AMP PO4 0.404959 0.87013
469 Q2P 0.404959 0.674419
470 3D1 0.404762 0.773333
471 3L1 0.404762 0.773333
472 2BA 0.404255 0.915493
473 CMP 0.404255 0.901408
474 VRT 0.40404 0.769231
475 SO8 0.40404 0.789474
476 MCA 0.402985 0.795455
477 COO 0.402985 0.804598
478 CAA 0.402985 0.813953
479 SO5 0.402985 0.721649
480 LCV 0.402985 0.721649
481 NAD CJ3 0.402878 0.811765
482 3NZ 0.401869 0.782051
483 G2R 0.401869 0.884615
484 YXS 0.4 0.729167
485 2CP 0.4 0.795455
486 2FA 0.4 0.813333
487 YXR 0.4 0.729167
488 ZZB 0.4 0.77381
489 MC4 0.4 0.76087
Ligand no: 2; Ligand: HIS HIS ALA SER PRO ARG LYS; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 HIS HIS ALA SER PRO ARG LYS 1 1
2 LYS ARG ARG ARG HIS PRO SER 0.623188 0.9375
3 LYS ARG ARG ARG HIS PRO SER GLY 0.605634 0.924242
4 LYS VAL ALA PRO PRO ILE PRO HIS ARG 0.573248 0.826087
5 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.567073 0.826667
6 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.558442 0.852941
7 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.55814 0.815789
8 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.524138 0.757576
9 SER HIS SEP SER PRO ALA SER LEU 0.522876 0.783784
10 SER HIS SEP SER PRO ALA SER LEU GLN 0.521739 0.773333
11 SER HIS PRO ARG PRO ILE ARG VAL 0.519481 0.885714
12 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.5125 0.828571
13 SER PRO LYS ARG ILE ALA 0.510791 0.878788
14 ALA ARG SER HIS SEP TYR PRO ALA 0.509091 0.828947
15 ILE SER PRO ARG THR LEU ASP ALA TRP 0.5 0.837838
16 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.49375 0.753623
17 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.49359 0.75
18 GLY HIS ARG PRO 0.492647 0.876923
19 SER ARG ASP HIS SER ARG THR PRO MET 0.491018 0.837838
20 GLY ALA ARG ALA HIS SER SER 0.489209 0.782609
21 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.487179 0.75
22 5JP PRO LYS ARG ILE ALA 0.486111 0.852941
23 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.48125 0.768116
24 TYR PRO LYS ARG ILE ALA 0.480519 0.802817
25 ARG LEU TYR HIS SEP LEU PRO ALA 0.47929 0.818182
26 LYS PRO HIS SER ASP 0.479167 0.835821
27 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.472222 0.735294
28 HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP 0.470588 0.756757
29 ARG PRO LYS ARG ILE ALA 0.469388 0.794118
30 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.468571 0.753425
31 ARG ALA HIS SEP SER PRO ALA SER LEU GLN 0.468354 0.773333
32 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.466667 0.768116
33 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.465753 0.848485
34 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.464516 0.835616
35 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.461988 0.763889
36 GLY HIS ARG PRO NH2 0.460432 0.875
37 ARG SER ALA SEP GLU PRO SER LEU 0.459627 0.763158
38 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.458333 0.842857
39 SER SER CYS PRO LEU SER LYS 0.457746 0.753623
40 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.457516 0.838235
41 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.454545 0.797101
42 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.454023 0.855072
43 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.453416 0.753623
44 LEU ASP PRO ARG 0.453237 0.794118
45 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.453039 0.819444
46 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.451429 0.746479
47 ARG VAL ALA SER PRO THR SER GLY VAL 0.45098 0.814286
48 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.449102 0.797101
49 LYS PRO VAL LEU ARG THR ALA 0.448052 0.826087
50 ARG ARG ARG GLU ARG SER PRO THR ARG 0.448052 0.852941
51 PHE SER HIS PRO GLN ASN THR 0.447205 0.84058
52 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.447205 0.885714
53 DMG PRO ARG ARG ARG SER ARG LYS PRO 0.446809 0.816901
54 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.445255 0.779412
55 ARG SEP PRO VAL PHE SER 0.444444 0.794521
56 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.44375 0.746479
57 ARG HIS LYS ALY LEU MET PHE LYS 0.441718 0.708333
58 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.440252 0.785714
59 ARG PRO PRO LYS PRO ARG PRO ARG 0.438356 0.8125
60 TYR TYR SER ILE ALA PRO HIS SER ILE 0.436364 0.783784
61 THR PRO ARG ARG SER MLZ SER ALA 0.435374 0.805556
62 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.435065 0.75
63 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.435028 0.84507
64 LEU SER SER PRO VAL THR LYS SER PHE 0.434783 0.757143
65 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.434066 0.867647
66 ARG ARG ALA SEP ALA PRO LEU PRO 0.433962 0.783784
67 ALA HIS ALA LYS ALA 0.432836 0.703125
68 GLU ARG THR ILE PRO ILE THR ARG GLU 0.430464 0.826087
69 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.43038 0.704225
70 ASP ALA GLU PHE ARG HIS ASP SER 0.429487 0.787879
71 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.427673 0.767123
72 DPN PRO DAR DTH NH2 0.427586 0.863636
73 MET TRP ARG PRO TRP 0.426829 0.802817
74 DPN PRO DAR CYS NH2 0.426573 0.787879
75 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.426357 0.71875
76 MET CYS PRO ARG MET THR ALA VAL MET 0.424242 0.77027
77 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.422619 0.791667
78 ALA ILE LEU HIS ARG LEU LEU GLN 0.422078 0.720588
79 ARG PRO LYS PRO LEU VAL ASP PRO 0.421769 0.80597
80 PHE ASN ARG PRO VAL 0.421053 0.811594
81 SER THR SEP PRO THR PHE ASN LYS 0.421053 0.733333
82 TYR TYR SER ILE ILE PRO HIS SER ILE 0.420732 0.783784
83 GLY MET PRO ARG GLY ALA 0.418919 0.746479
84 THR SER ARG HIS LYS ALY LEU MET ALA 0.418182 0.733333
85 DPN PRO DAR ILE NH2 0.417808 0.791045
86 ALA ARG MLZ SER ALA PRO ALA THR 0.417722 0.794521
87 3BY PRO LYS ARG ILE ALA 0.416667 0.763889
88 LYS GLY GLY ALA ALY ARG HIS ARG 0.416149 0.753623
89 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.414773 0.753425
90 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.414634 0.746667
91 SER ALA PRO ASP THR ARG PRO ALA 0.414013 0.842857
92 ALA ALA ARG KCR SER ALA PRO ALA 0.41358 0.852941
93 PHE PRO ARG 0.413043 0.796875
94 ASN ARG PRO ILE LEU SER LEU 0.412903 0.816901
95 ARG VAL ALA SEP PRO THR SER GLY VAL 0.412121 0.75
96 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.411458 0.815789
97 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.410714 0.830986
98 THR LYS PRO ARG 0.410448 0.8125
99 GLN ALA SER TPO PRO ARG NIT 0.410405 0.722892
100 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.408602 0.753247
101 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.408602 0.833333
102 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.408602 0.873239
103 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.408284 0.910448
104 1IP CYS PHE SER LYS PRO ARG 0.408284 0.857143
105 PRO PRO LYS ARG ILE ALA 0.407643 0.820895
106 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.407407 0.732394
107 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.406593 0.816901
108 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.406061 0.757143
109 GLY ASP CYS PHE SER LYS PRO ARG 0.405882 0.84058
110 ALA LYS PHE ARG HIS ASP 0.405229 0.80303
111 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.405128 0.813333
112 GLU ALA ASP PRO THR GLY HIS SER TYR 0.404494 0.805556
113 ARG PRO MET THR PHE LYS GLY ALA LEU 0.404372 0.763158
114 AN6 GLZ PRO LYS ARG ILE 5XU NH2 0.404145 0.756098
115 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.403727 0.768116
116 ACE ALA ALA ARG LBZ SER ALA PRO ALA 0.403614 0.867647
117 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.403409 0.84507
118 ARG PRO MET THR TYR LYS GLY ALA LEU 0.402174 0.75641
119 HIS HIS HIS HIS HIS GLY SER 0.401515 0.734375
120 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.40113 0.739726
121 PCA PHE ARG HIS ASP SER GLY TYR GLU VAL 0.4 0.820895
122 6D6 PRO PRO LYS ARG ILE ALA NH2 0.4 0.756098
123 PRO PRO LYS LYS LYS ARG LYS VAL 0.4 0.830769
Similar Ligands (3D)
Ligand no: 1; Ligand: ATP; Similar ligands found: 41
No: Ligand Similarity coefficient
1 ADP AF3 0.9964
2 ADP ALF 0.9801
3 ADP VO4 0.9704
4 BEF GDP 0.9696
5 GDP ALF 0.9646
6 GDP AF3 0.9633
7 GDP BEF 0.9621
8 ALF GDP 0.9621
9 DBG 0.9581
10 CTP 0.9340
11 UTP 0.9337
12 GDP MG 0.9246
13 DGT 0.9177
14 DCP 0.9141
15 DCP MG 0.9114
16 8DG 0.9051
17 MGT 0.9049
18 6U4 0.8990
19 2KH 0.8972
20 MSP 0.8951
21 TTP 0.8917
22 MOD 0.8909
23 8GT 0.8879
24 G2P 0.8852
25 DGI 0.8847
26 2TM 0.8819
27 L3U 0.8814
28 M7G 0.8804
29 GP2 0.8802
30 DUT 0.8788
31 UNP 0.8786
32 Y9Z 0.8773
33 F6G 0.8769
34 DUP 0.8755
35 GH3 0.8730
36 D3T 0.8684
37 0RC 0.8650
38 BUP 0.8621
39 DUT MG 0.8599
40 UDP 0.8570
41 TYR AMP 0.8561
Ligand no: 2; Ligand: HIS HIS ALA SER PRO ARG LYS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BPM; Ligand: 529; Similar sites found with APoc: 30
This union binding pocket(no: 1) in the query (biounit: 2bpm.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 6AC9 ANP 12.2977
2 6AC9 ANP 12.2977
3 6JKM ADP 24.2718
4 3H9R TAK 29.4498
5 4Y8D 49J 32.3625
6 1JPA ANP 33.3333
7 1U5R ATP 33.657
8 6F3G CJN 34.2373
9 6F3G CJN 34.2373
10 5LPB ADP 34.4595
11 5HVJ ANP 35.2751
12 3CY2 MB9 35.9223
13 1BYG STU 37.4101
14 3SRV S19 38.9892
15 3M2W L8I 39.1304
16 5LVP ATP 42.7184
17 3KN5 ANP 42.7184
18 2WEL K88 43.6893
19 4DC2 ADE 43.6893
20 6PJX SGV 44.0129
21 2VN9 GVD 44.8505
22 2VN9 GVD 44.8505
23 6QF4 ADP 45.3074
24 6FYV 3NG 45.9547
25 1Q8Y ADE 46.6019
26 3C0G 3AM 46.9256
27 6FYL 3NG 46.9256
28 4IJP 1EH 48.2201
29 2YAB AMP 48.2201
30 6A1G 9OL 48.8673
Pocket No.: 2; Query (leader) PDB : 2BPM; Ligand: 529; Similar sites found with APoc: 44
This union binding pocket(no: 2) in the query (biounit: 2bpm.bio2) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 6AC9 ANP 12.2977
2 6AC9 ANP 12.2977
3 6JKM ADP 24.2718
4 3H9R TAK 29.4498
5 4Y8D 49J 32.3625
6 3FC2 IBI 32.6861
7 1JPA ANP 33.3333
8 5Y80 IRE 33.3333
9 1U5R ATP 33.657
10 2HY0 306 33.657
11 5WNL STU 33.9806
12 6F3G CJN 34.2373
13 6F3G CJN 34.2373
14 5LPB ADP 34.4595
15 3BU5 ATP 34.9673
16 5HVJ ANP 35.2751
17 3CY2 MB9 35.9223
18 6LVK EVC 36.246
19 1BYG STU 37.4101
20 2A19 ANP 38.3803
21 3SRV S19 38.9892
22 3M2W L8I 39.1304
23 3KN5 ANP 42.7184
24 5LVP ATP 42.7184
25 5LVP ATP 42.7184
26 5LVP ATP 42.7184
27 2WEL K88 43.6893
28 5UPK ANP 43.6893
29 5DBX ANP 43.6893
30 2VN9 GVD 44.8505
31 2VN9 GVD 44.8505
32 6QF4 ADP 45.3074
33 6FYV 3NG 45.9547
34 1Q8Y ADE 46.6019
35 3DAK ANP 46.8966
36 3DAK ANP 46.8966
37 6FYL 3NG 46.9256
38 3C0G 3AM 46.9256
39 1PHK ATP 46.9799
40 5X8I SQZ 47.5728
41 5X8I SQZ 47.5728
42 4IJP 1EH 48.2201
43 6A1G 9OL 48.8673
44 2YAK OSV 49.8246
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