Receptor
PDB id Resolution Class Description Source Keywords
1H1P 2.1 Å EC: 2.7.11.22 STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A COMPLEXED WITH THE INHIBITOR NU2058 HOMO SAPIENS KINASE TRANSFERASE SERINE/THREONINE-PROTEIN KINASE ATP- BINDING CELL CYCLE CELL DIVISION MITOSIS PHOSPHORYLATION
Ref.: STRUCTURE-BASED DESIGN OF A POTENT PURINE-BASED CYCLIN-DEPENDENT KINASE INHIBITOR NAT.STRUCT.BIOL. V. 9 745 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMG A:1298;
C:1298;
 Valid;
Valid;
 none;
none;
 Ki = 12 uM
247.296 C12 H17 N5 O c1[nH...
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: CMG; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 CMG 1 1
2 UN4 0.557143 0.842105
3 N20 0.552632 0.907407
4 N41 0.544304 0.943396
5 4SP 0.5375 0.684932
6 JYM 0.521127 0.909091
7 NU6 0.505882 0.943396
8 N76 0.505882 0.684932
9 NU5 0.447917 0.636364
10 NW1 0.414286 0.766667
Similar Ligands (3D)
Ligand no: 1; Ligand: CMG; Similar ligands found: 522
No: Ligand Similarity coefficient
1 AEY 0.9834
2 EMU 0.9782
3 H35 0.9593
4 SCE 0.9540
5 ZEA 0.9504
6 3D8 0.9503
7 4K2 0.9443
8 MBP 0.9402
9 AUY 0.9391
10 12R 0.9378
11 LI4 0.9349
12 8M5 0.9341
13 QC1 0.9331
14 U8K 0.9317
15 LJ1 0.9311
16 HHV 0.9302
17 Q5M 0.9280
18 5AV 0.9280
19 NU3 0.9279
20 3WN 0.9239
21 3WO 0.9239
22 5VU 0.9238
23 QUB 0.9235
24 L12 0.9233
25 C4E 0.9232
26 WA2 0.9229
27 LR2 0.9218
28 ZRL 0.9214
29 FNA 0.9207
30 3WK 0.9206
31 3G1 0.9200
32 V15 0.9196
33 B4L 0.9193
34 FY8 0.9189
35 7LU 0.9184
36 3F4 0.9184
37 LJ2 0.9183
38 BVB 0.9178
39 4ZF 0.9169
40 JZ8 0.9161
41 SZ5 0.9159
42 ZEZ 0.9158
43 NAR 0.9156
44 DFL 0.9156
45 20D 0.9155
46 HA6 0.9154
47 4RG 0.9154
48 FUZ 0.9153
49 9JT 0.9149
50 8KW 0.9149
51 1Q4 0.9147
52 A73 0.9145
53 1V8 0.9142
54 0OP 0.9141
55 LU2 0.9141
56 25F 0.9138
57 5ER 0.9136
58 3RL 0.9136
59 LI7 0.9130
60 1V1 0.9127
61 ZIP 0.9127
62 697 0.9124
63 F40 0.9123
64 83D 0.9118
65 8BD 0.9117
66 STL 0.9115
67 MR4 0.9112
68 57D 0.9110
69 041 0.9110
70 RK4 0.9110
71 JNW 0.9108
72 UAY 0.9106
73 MHB 0.9106
74 78P 0.9106
75 CWE 0.9104
76 97K 0.9102
77 NKI 0.9098
78 9F8 0.9096
79 6BK 0.9093
80 3IP 0.9093
81 L3L 0.9089
82 WLH 0.9088
83 7L4 0.9088
84 RGK 0.9088
85 6DQ 0.9080
86 4L2 0.9075
87 4F8 0.9074
88 AGI 0.9071
89 IEE 0.9071
90 YEX 0.9070
91 H32 0.9068
92 53X 0.9065
93 25K 0.9063
94 AVX 0.9062
95 RE4 0.9058
96 EEY 0.9051
97 3TI 0.9051
98 SQM 0.9051
99 553 0.9046
100 JBB 0.9044
101 VT3 0.9044
102 2M7 0.9041
103 2KU 0.9040
104 D8B 0.9039
105 47V 0.9036
106 TH1 0.9036
107 DXK 0.9034
108 U13 0.9033
109 AX5 0.9033
110 8WW 0.9028
111 9CE 0.9028
112 GW9 0.9025
113 CJZ 0.9025
114 M3W 0.9022
115 3WL 0.9021
116 LZ7 0.9020
117 MR6 0.9018
118 A63 0.9017
119 7FZ 0.9015
120 LLG 0.9015
121 KTM 0.9015
122 HVE 0.9014
123 CBE 0.9008
124 X8E 0.9007
125 848 0.9005
126 AIQ 0.9005
127 HWH 0.9005
128 56N 0.9005
129 IDZ 0.9002
130 BC3 0.9001
131 F91 0.9001
132 PIT 0.9001
133 08C 0.9001
134 E9L 0.9000
135 AJ4 0.8994
136 ZRK 0.8994
137 OSB 0.8993
138 LJ5 0.8992
139 4GU 0.8990
140 IW6 0.8986
141 MR5 0.8982
142 BZC 0.8974
143 3JC 0.8974
144 Q2S 0.8973
145 AOY 0.8973
146 RE2 0.8968
147 P4T 0.8968
148 5PK 0.8968
149 OAK 0.8966
150 O9Z 0.8965
151 KTV 0.8965
152 DFV 0.8962
153 Q92 0.8961
154 AYS 0.8961
155 ZYV 0.8961
156 IK1 0.8960
157 DE7 0.8958
158 EDZ 0.8956
159 DDC 0.8956
160 TVC 0.8955
161 8UY 0.8955
162 1UZ 0.8955
163 VXP 0.8955
164 5P3 0.8954
165 H2W 0.8954
166 196 0.8952
167 SIJ 0.8952
168 9E3 0.8952
169 TQ1 0.8947
170 G30 0.8946
171 DX6 0.8944
172 EDG AHR 0.8942
173 BMC 0.8942
174 0RU 0.8941
175 1UR 0.8941
176 B5A 0.8941
177 4YC 0.8940
178 W8L 0.8940
179 3Q0 0.8939
180 27F 0.8939
181 O9Q 0.8938
182 IPJ 0.8936
183 CDJ 0.8935
184 NXY 0.8933
185 IMK 0.8932
186 M01 0.8931
187 WCU 0.8931
188 KMP 0.8929
189 8CV 0.8928
190 6XC 0.8927
191 6QT 0.8927
192 T5J 0.8925
193 F18 0.8925
194 NX1 0.8924
195 0SY 0.8924
196 FBC 0.8924
197 J5Z 0.8922
198 RNK 0.8922
199 338 0.8922
200 3GX 0.8921
201 KVD 0.8920
202 D64 0.8919
203 38E 0.8919
204 NX5 0.8917
205 7W7 0.8917
206 TCW 0.8916
207 4YE 0.8914
208 QS4 0.8914
209 1HP 0.8910
210 H0V 0.8909
211 DMB 0.8909
212 4YF 0.8908
213 5E4 0.8904
214 HFT 0.8904
215 7PJ 0.8904
216 3WJ 0.8903
217 MJW 0.8902
218 GJB 0.8900
219 4Y2 0.8899
220 GAT 0.8897
221 1UT 0.8896
222 IDD 0.8896
223 0RY 0.8896
224 1V4 0.8895
225 KS5 0.8895
226 15I 0.8894
227 GVI 0.8894
228 CQW 0.8894
229 5WM 0.8894
230 IW1 0.8894
231 AJD 0.8893
232 FHI 0.8893
233 1BD 0.8892
234 IKY 0.8892
235 GA2 0.8891
236 7WD 0.8891
237 FHV 0.8891
238 WL3 0.8890
239 B23 0.8890
240 INI 0.8889
241 SXX 0.8888
242 CFK 0.8888
243 JFS 0.8883
244 ELH 0.8883
245 245 0.8880
246 NE2 0.8877
247 RGG 0.8876
248 1V0 0.8875
249 M02 0.8875
250 5WW 0.8874
251 ASE 0.8873
252 91F 0.8872
253 2QU 0.8871
254 A7K 0.8871
255 FLF 0.8870
256 4JV 0.8870
257 5E1 0.8868
258 5NN 0.8868
259 6J3 0.8868
260 7VF 0.8867
261 6T5 0.8866
262 XYP XYP 0.8865
263 5YA 0.8865
264 6TJ 0.8864
265 D8Y 0.8862
266 BRY 0.8862
267 KWB 0.8861
268 5WT 0.8861
269 3B4 0.8859
270 R4E 0.8859
271 LMZ 0.8859
272 2QV 0.8858
273 PLP 0.8858
274 IW4 0.8855
275 C4F 0.8854
276 5TU 0.8850
277 NIY 0.8849
278 5S9 0.8846
279 0DF 0.8841
280 1V3 0.8841
281 QUE 0.8839
282 2LT 0.8839
283 C09 0.8838
284 88X 0.8838
285 U14 0.8836
286 QD0 0.8836
287 BZM 0.8835
288 XYS XYS 0.8835
289 NDY 0.8834
290 G6P 0.8833
291 J8D 0.8831
292 5LP 0.8829
293 3IB 0.8828
294 QDR 0.8828
295 YE6 0.8828
296 BGC IBZ 0.8827
297 GLC IBZ 0.8827
298 UL1 0.8827
299 6H2 0.8826
300 L2K 0.8825
301 IW5 0.8824
302 1A6 0.8819
303 M08 0.8817
304 6JP 0.8817
305 D4X 0.8816
306 PCQ 0.8816
307 5B2 0.8816
308 5P7 0.8815
309 P2L 0.8815
310 244 0.8812
311 4TX 0.8812
312 D4O 0.8811
313 D5F 0.8810
314 2L2 0.8805
315 RNP 0.8804
316 AKD 0.8803
317 A64 0.8801
318 U4J 0.8799
319 4P9 0.8797
320 6X1 0.8797
321 P4L 0.8796
322 7EH 0.8796
323 IIH 0.8794
324 AHR AHR 0.8793
325 NFL 0.8793
326 JO8 0.8793
327 GQZ 0.8792
328 GI2 0.8791
329 SAK 0.8790
330 JTF 0.8788
331 8HH 0.8786
332 BJ4 0.8786
333 IW3 0.8786
334 AJ6 0.8784
335 BNY 0.8780
336 BDI 0.8779
337 MRE 0.8774
338 TVZ 0.8773
339 LQG 0.8772
340 ZAR 0.8771
341 TYP 0.8767
342 IPL 0.8765
343 PE2 0.8765
344 HCC 0.8764
345 CX4 0.8764
346 5HG 0.8762
347 UV4 0.8761
348 BUX 0.8760
349 U12 0.8758
350 D9Z 0.8757
351 DQH 0.8756
352 WG8 0.8755
353 CHQ 0.8753
354 O53 0.8751
355 NFK 0.8751
356 5WK 0.8749
357 T34 0.8746
358 EYM 0.8745
359 BBY 0.8744
360 ZYC 0.8744
361 1UA 0.8742
362 SGW 0.8741
363 KLV 0.8741
364 CT7 0.8740
365 FSE 0.8736
366 6JM 0.8735
367 DZ1 0.8735
368 0H5 0.8733
369 QEI 0.8733
370 FER 0.8732
371 FC3 0.8730
372 6BD 0.8729
373 IXM 0.8729
374 6EN 0.8728
375 GLA GAL 0.8728
376 HH6 0.8727
377 5CJ 0.8726
378 MT6 0.8725
379 D2S 0.8725
380 5XM 0.8725
381 9BF 0.8723
382 1FL 0.8723
383 2H4 0.8722
384 833 0.8722
385 QUG 0.8722
386 ID8 0.8719
387 LFK 0.8718
388 T21 0.8718
389 IAG 0.8718
390 4CN 0.8718
391 CU5 0.8718
392 5WS 0.8716
393 B21 0.8715
394 RDM 0.8713
395 XYP XIM 0.8712
396 7ZO 0.8711
397 5E5 0.8711
398 PIQ 0.8710
399 IY5 0.8709
400 F36 0.8706
401 2SK 0.8706
402 YE7 0.8702
403 0HZ 0.8701
404 TOH 0.8698
405 06R 0.8698
406 Q4G 0.8697
407 7G2 0.8696
408 DX7 0.8695
409 3D3 0.8695
410 IW2 0.8695
411 VBC 0.8695
412 NOJ BGC 0.8695
413 0NJ 0.8694
414 11X 0.8692
415 S1D 0.8691
416 G2V 0.8691
417 JSX 0.8688
418 Q9T 0.8687
419 DH2 0.8687
420 B7H 0.8686
421 ISX 0.8685
422 XG1 0.8685
423 3N0 0.8682
424 XIL 0.8682
425 2GQ 0.8679
426 68C 0.8679
427 STV 0.8679
428 D87 0.8679
429 F1T 0.8677
430 6C5 0.8677
431 72G 0.8676
432 6B5 0.8676
433 MRI 0.8675
434 108 0.8673
435 MUX 0.8673
436 6FX 0.8671
437 UKW 0.8671
438 A51 0.8670
439 XDL XYP 0.8667
440 MPP 0.8665
441 5TO 0.8665
442 AC2 0.8664
443 2WU 0.8661
444 F9W 0.8661
445 TLF 0.8659
446 6Q3 0.8659
447 FIP 0.8658
448 PZX 0.8658
449 FNT 0.8657
450 XEV 0.8657
451 NE1 0.8656
452 26C 0.8656
453 EAT 0.8652
454 JVD 0.8652
455 3M8 0.8652
456 5E2 0.8650
457 TKT 0.8647
458 FE5 0.8646
459 28A 0.8644
460 FSU 0.8644
461 PNX 0.8644
462 JF5 0.8639
463 IGP 0.8637
464 2ZI 0.8636
465 JFZ 0.8633
466 6JO 0.8631
467 GLA NPO 0.8631
468 2J5 0.8626
469 NQE 0.8626
470 CC6 0.8624
471 NAL 0.8624
472 DZ2 0.8622
473 HN2 0.8622
474 XYS XYP 0.8620
475 BK2 0.8620
476 5WN 0.8618
477 PW5 0.8616
478 2UV 0.8615
479 BXS 0.8614
480 4FF 0.8613
481 XYP XDN 0.8613
482 DTR 0.8610
483 6ZW 0.8610
484 0XR 0.8606
485 FL8 0.8605
486 DIH 0.8605
487 YX0 0.8604
488 EZB 0.8599
489 U19 0.8598
490 RDV 0.8596
491 GJK 0.8595
492 I0D 0.8595
493 S98 0.8593
494 5V3 0.8592
495 ZMG 0.8586
496 1AV 0.8583
497 RUG 0.8583
498 2D2 0.8583
499 C0V 0.8583
500 FZB 0.8582
501 LJ3 0.8580
502 XIF XYP 0.8578
503 EBB 0.8571
504 EMF 0.8565
505 7G0 0.8563
506 6C8 0.8563
507 BHB 0.8561
508 57U 0.8560
509 40W 0.8557
510 XDN XYP 0.8556
511 DSQ 0.8555
512 C9M 0.8554
513 GJW 0.8553
514 P83 0.8552
515 OJ7 0.8542
516 IQQ 0.8538
517 1BY 0.8532
518 QR1 0.8526
519 M1D 0.8526
520 15Q 0.8519
521 5ZM 0.8516
522 XYP XIF 0.8506
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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