Receptor
PDB id Resolution Class Description Source Keywords
1OKV 2.4 Å EC: 2.7.11.22 CYCLIN A BINDING GROOVE INHIBITOR H-ARG-ARG-LEU-ILE-PHE-NH2 HOMO SAPIENS KINASE-CYCLIN COMPLEX CYCLIN A INHIBITOR LIGAND EXCHANGEDESIGN PEPTIDOMIMETICS CELL CYCLE KINASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: INSIGHTS INTO CYCLIN GROOVE RECOGNITION. COMPLEX CR STRUCTURES AND INHIBITOR DESIGN THROUGH LIGAND EXCH STRUCTURE V. 11 1537 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG ARG LEU ILE PHE NH2 E:30;
F:30;
 Valid;
Valid;
 none;
none;
 ic50 = 0.68 uM
706.938 n/a O=C([...
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: ARG ARG LEU ILE PHE NH2; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG ARG LEU ILE PHE NH2 1 1
2 ARG ILE PHE SER 0.582524 0.882353
3 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.57377 0.824561
4 ASN ARG LEU ILE LEU THR GLY 0.558824 0.843137
5 SER GLU ILE GLU PHE ALA ARG LEU 0.558333 0.836364
6 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.550388 0.836364
7 PHE ARG TYR LEU GLY 0.535714 0.775862
8 ARG ABA PHE ILE PHE ALA ASN ILE 0.533898 0.818182
9 SER SER ILE GLU PHE ALA ARG LEU 0.532258 0.854545
10 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.518797 0.701493
11 ARG ARG PHE AIB ALA MET LEU ALA 0.516129 0.821429
12 SER GLU LEU GLU ILE LYS ARG TYR 0.512 0.754098
13 ARG ARG GLY LEU NH2 0.510638 0.877551
14 ARG ABA VAL ILE PHE ALA ASN ILE 0.508197 0.867925
15 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.507812 0.821429
16 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.504132 0.807018
17 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.503759 0.746032
18 PHE GLU ASP LEU ARG VAL SER SER PHE 0.5 0.807018
19 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.5 0.807018
20 ARG ARG GLY ILE NH2 0.489583 0.877551
21 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.484127 0.730159
22 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.483607 0.849057
23 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.481481 0.754098
24 GLU LEU LYS ARG LYS MET ILE TYR MET 0.481203 0.754098
25 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.481203 0.754098
26 ALA PHE ARG ILE PRO LEU THR ARG 0.477941 0.701493
27 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.473282 0.766667
28 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.471014 0.75
29 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.470149 0.793103
30 SER LEU ARG PHE LEU TYR GLU GLY 0.468254 0.725806
31 DTY ILE ARG LEU LPD 0.467742 0.707692
32 ARG LEU ILE PFF NH2 GVC 0.465649 0.626667
33 ARG ILE MET GLU NH2 0.462963 0.777778
34 ARG ARG ARG VAL ARG 00S 0.462963 0.9
35 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.460938 0.793103
36 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.460317 0.770492
37 ALA ILE LEU HIS ARG LEU LEU GLN 0.460317 0.803571
38 DPN PRO DAR ILE NH2 0.457627 0.762712
39 PHE TYR ARG ALA LEU MET 0.456693 0.75
40 ALA ARG LYS ILE ASP ASN LEU ASP 0.455285 0.785714
41 PTR LEU ARG VAL ALA 0.453782 0.766667
42 ASN ARG LEU LEU LEU THR GLY 0.453704 0.767857
43 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.452991 0.767857
44 SER ARG LYS ILE ASP ASN LEU ASP 0.452381 0.745763
45 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.451327 0.719298
46 ALA ILE ARG SER 0.45098 0.823529
47 GLU LEU ASN ARG LYS MET ILE TYR MET 0.450704 0.71875
48 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.449612 0.779661
49 GLY ASN PHE LEU GLN SER ARG 0.448 0.807018
50 PHQ LEU VAL ARG TYR 0.447154 0.779661
51 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.44697 0.737705
52 ARG LEU GLY GLU SER 0.446809 0.836735
53 ARG ILE ALA ALA ALA 0.446809 0.87234
54 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.445946 0.71875
55 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.443609 0.836364
56 NMM ILE PHE SER 0.443396 0.918367
57 ARG GLN ALA SEP LEU SER ILE SER VAL 0.442748 0.709677
58 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.442029 0.75
59 ACE PHE LYS PHE TA2 ALA LEU ARG NH2 0.439394 0.762712
60 ARG HIS LYS ALY LEU MET PHE LYS 0.438849 0.725806
61 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.436975 0.709091
62 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.434783 0.807018
63 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.433628 0.745455
64 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.432624 0.737705
65 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.430464 0.613333
66 ACE ARG ARG B3L MEA NH2 0.429825 0.807018
67 ARG ARG ALA ALA 0.428571 0.836735
68 ARG ARG GLY CYS NH2 0.428571 0.764706
69 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.427586 0.69697
70 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.427536 0.775862
71 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.427481 0.714286
72 ALA THR ARG ASN PHE SER GLY 0.427419 0.77193
73 LYS LEU LEU PHE 0.427184 0.8125
74 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.426573 0.75
75 SER ILE ILE GLY PHE GLU LYS LEU 0.426357 0.701754
76 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.425532 0.69697
77 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.425373 0.745455
78 ARG GLY TYR LEU TYR GLN GLY LEU 0.425197 0.775862
79 ACE ARG ARG LEU ASN FCL NH2 0.423729 0.807018
80 ALA ALA LEU THR ARG ALA 0.423423 0.792453
81 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.423358 0.775862
82 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.423077 0.766667
83 GLU ILE ILE ASN PHE GLU LYS LEU 0.421875 0.727273
84 DPN PRO DAR DTH NH2 0.421488 0.646154
85 PAC DLY DLY DAR 0.420561 0.773585
86 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.420382 0.676471
87 DPN PRO DAR CYS NH2 0.420168 0.672131
88 ARG ARG ALA THR LYS MET NH2 0.420168 0.711864
89 ASP ALA GLU PHE ARG HIS ASP 0.418033 0.843137
90 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.417808 0.714286
91 ARG ARG GLY MET NH2 0.417476 0.759259
92 ALA ARG THR GLU LEU TYR ARG SER LEU 0.416667 0.766667
93 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.416 0.678571
94 ASN ARG LEU MET LEU THR GLY 0.415254 0.716667
95 VAL ALA PHE ARG SER 0.413793 0.862745
96 LEU PRO PHE ASP ARG THR THR ILE MET 0.413333 0.652778
97 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.412698 0.793103
98 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.412162 0.666667
99 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.410853 0.865385
100 GLU THR VAL ARG PHE GLN SER ASP 0.410448 0.785714
101 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.408759 0.754098
102 PRO LEU GLU PSA ARG LEU 0.408759 0.725806
103 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.408451 0.734375
104 SER ILE ILE ASN PHE GLU LYS LEU 0.407692 0.719298
105 ALA ARG LYS LEU ASP 0.407407 0.792453
106 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.406452 0.671642
107 ALA LYS PHE ARG HIS ASP 0.40625 0.688525
108 LYS VAL ILE THR PHE ILE ASP LEU 0.40625 0.732143
109 GLU LEU LYS TPO GLU ARG TYR 0.405797 0.69697
110 ARG TYR GLY PHE VAL ALA ASN PHE 0.404412 0.721311
111 LYS VAL LEU SER LYS ILE PHE MYR 0.404255 0.666667
112 LYS ARG LYS 0.40404 0.745098
113 LEU PRO PHE GLU ARG ALA THR ILE MET 0.403846 0.638889
114 GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA 0.403226 0.649123
115 ARG ABA GLN ILE PHE ALA ASN ILE 0.403101 0.735849
116 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.402985 0.724138
117 MET PHE SER ILE ASP ASN ILE LEU ALA 0.402985 0.639344
118 ALA GLN PHE SER ALA SER ALA SER ARG 0.401639 0.8
119 GLU LEU ARG ARG LYS MET MET TYR MET 0.401515 0.754098
120 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.401408 0.754098
121 ILE GLN GLN SER ILE GLU ARG ILE 0.4 0.75
122 PHE GLU ALA ASN GLY ASN LEU ILE 0.4 0.727273
123 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG ARG LEU ILE PHE NH2; 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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