Receptor
PDB id Resolution Class Description Source Keywords
4CFV 2 Å EC: 2.7.11.22 STRUCTURE-BASED DESIGN OF C8-SUBSTITUTED O6- CYCLOHEXYLMETHOXYGUANINE CDK1 AND 2 INHIBITORS. HOMO SAPIENS TRANSFERASE CYCLIN DEPENDENT KINASES STRUCTURE-BASED DRUG CONFORMATIONAL RESTRAINT REVERSED BINDING MODE
Ref.: 8-SUBSTITUTED O6-CYCLOHEXYLMETHYLGUANINE CDK2 INHIB USING STRUCTURE-BASED INHIBITOR DESIGN TO OPTIMISE ALTERNATIVE BINDING MODE. J.MED.CHEM. V. 57 56 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:1434;
D:1433;
B:1433;
D:1434;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
75X A:1299;
C:1297;
Valid;
Valid;
none;
none;
ic50 = 23.5 uM
353.418 C19 H23 N5 O2 Cc1c(...
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 KINASE PHOSPHORYLATION CELL DIVISION CYCLIN
Ref.: 3-AMINOPYRAZOLE INHIBITORS OF CDK2-CYCLIN A AS ANTITUMOR AGENTS. 2. LEAD OPTIMIZATION J.MED.CHEM. V. 48 2944 2005
Members (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 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 = 48 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 3BHT ic50 = 0.011 uM MFR C12 H11 N5 O COc1ccnc2c....
22 2IW8 ic50 = 103 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
23 4BCO Ki = 0.131 uM T6Q C23 H26 N8 O S Cc1c(sc(n1....
24 2UUE ic50 = 1.3 uM ARG LEU ILE PFF NH2 GVC n/a n/a
25 1FIN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 4EOI - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
27 4II5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1VYW ic50 = 37 nM 292 C18 H17 N3 O c1ccc2cc(c....
29 2UZL ic50 = 0.61 uM C94 C15 H10 F3 N3 O4 S2 [H]/N=C/1N....
30 1H24 Kd = 0.5 uM PRO VAL LYS ARG ARG LEU ASP LEU GLU n/a n/a
31 1H1Q ic50 = 1 uM 2A6 C18 H21 N5 O c1ccc(cc1)....
32 3DDQ ic50 ~ 28 uM RRC C19 H26 N6 O CC[C@H](CO....
33 2WEV ic50 = 30 uM ACE ARG ARG B3L MEA NH2 n/a n/a
34 1OIY ic50 ~ 64 nM N41 C19 H22 N6 O2 c1cc(ccc1C....
35 4I3Z Kd = 51.3 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
36 4EOP - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
37 2C5O ic50 = 6.5 uM CK2 C9 H10 N4 S Cc1c(sc(n1....
38 2WIH ic50 = 0.045 uM P48 C25 H32 N8 O CC1(Cc2cnc....
39 2IW9 ic50 = 8.9 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
40 4EOO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
41 2BPM ic50 = 2 nM 529 C18 H19 N5 O2 C[C@@H](c1....
42 1H1S Ki = 6 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
43 2C5N ic50 = 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
44 4BCP Ki = 568 nM T3C C21 H24 N8 S Cc1c(sc(n1....
45 3F5X ic50 = 1040 nM EZV C25 H25 N7 CN1CCN(CC1....
46 3QHR - PRO LYS THR PRO LYS LYS ALA LYS LYS LEU n/a n/a
47 4BCK Ki = 0.004 uM T3E C16 H15 N7 O2 S2 Cc1c(sc(n1....
48 1H1P Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
49 4EOR Ki = 500 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
50 1QMZ - HIS HIS ALA SER PRO ARG LYS n/a n/a
51 4EOM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
52 2CJM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
53 3QHW - PRO LYS THR PRO LYS LYS ALA LYS LYS LEU n/a n/a
54 3TNW - F18 C9 H10 N6 O c1cc(ccc1/....
55 4CFW ic50 = 0.51 uM SQ9 C19 H24 N6 O3 S Cc1c(cccc1....
70% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 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 = 48 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 3BHT ic50 = 0.011 uM MFR C12 H11 N5 O COc1ccnc2c....
22 2IW8 ic50 = 103 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
23 4BCO Ki = 0.131 uM T6Q C23 H26 N8 O S Cc1c(sc(n1....
24 2UUE ic50 = 1.3 uM ARG LEU ILE PFF NH2 GVC n/a n/a
25 1FIN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 4EOI - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
27 4II5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1VYW ic50 = 37 nM 292 C18 H17 N3 O c1ccc2cc(c....
29 2UZL ic50 = 0.61 uM C94 C15 H10 F3 N3 O4 S2 [H]/N=C/1N....
30 1H24 Kd = 0.5 uM PRO VAL LYS ARG ARG LEU ASP LEU GLU n/a n/a
31 1H1Q ic50 = 1 uM 2A6 C18 H21 N5 O c1ccc(cc1)....
32 3DDQ ic50 ~ 28 uM RRC C19 H26 N6 O CC[C@H](CO....
33 2WEV ic50 = 30 uM ACE ARG ARG B3L MEA NH2 n/a n/a
34 1OIY ic50 ~ 64 nM N41 C19 H22 N6 O2 c1cc(ccc1C....
35 4I3Z Kd = 51.3 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
36 4EOP - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
37 2C5O ic50 = 6.5 uM CK2 C9 H10 N4 S Cc1c(sc(n1....
38 2WIH ic50 = 0.045 uM P48 C25 H32 N8 O CC1(Cc2cnc....
39 2IW9 ic50 = 8.9 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
40 4EOO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
41 2BPM ic50 = 2 nM 529 C18 H19 N5 O2 C[C@@H](c1....
42 1H1S Ki = 6 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
43 2C5N ic50 = 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
44 4BCP Ki = 568 nM T3C C21 H24 N8 S Cc1c(sc(n1....
45 3F5X ic50 = 1040 nM EZV C25 H25 N7 CN1CCN(CC1....
46 3QHR - PRO LYS THR PRO LYS LYS ALA LYS LYS LEU n/a n/a
47 4BCK Ki = 0.004 uM T3E C16 H15 N7 O2 S2 Cc1c(sc(n1....
48 1H1P Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
49 4EOR Ki = 500 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
50 1QMZ - HIS HIS ALA SER PRO ARG LYS n/a n/a
51 4EOM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
52 2CJM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
53 3QHW - PRO LYS THR PRO LYS LYS ALA LYS LYS LEU n/a n/a
54 3TNW - F18 C9 H10 N6 O c1cc(ccc1/....
55 4CFW ic50 = 0.51 uM SQ9 C19 H24 N6 O3 S Cc1c(cccc1....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 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 = 48 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 3BHT ic50 = 0.011 uM MFR C12 H11 N5 O COc1ccnc2c....
22 2IW8 ic50 = 103 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
23 4BCO Ki = 0.131 uM T6Q C23 H26 N8 O S Cc1c(sc(n1....
24 2UUE ic50 = 1.3 uM ARG LEU ILE PFF NH2 GVC n/a n/a
25 1FIN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 4EOI - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
27 4II5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1VYW ic50 = 37 nM 292 C18 H17 N3 O c1ccc2cc(c....
29 2UZL ic50 = 0.61 uM C94 C15 H10 F3 N3 O4 S2 [H]/N=C/1N....
30 1H24 Kd = 0.5 uM PRO VAL LYS ARG ARG LEU ASP LEU GLU n/a n/a
31 1H1Q ic50 = 1 uM 2A6 C18 H21 N5 O c1ccc(cc1)....
32 3DDQ ic50 ~ 28 uM RRC C19 H26 N6 O CC[C@H](CO....
33 2WEV ic50 = 30 uM ACE ARG ARG B3L MEA NH2 n/a n/a
34 1OIY ic50 ~ 64 nM N41 C19 H22 N6 O2 c1cc(ccc1C....
35 4I3Z Kd = 51.3 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
36 4EOP - 1RO C18 H13 N3 O S2 c1cc2cc(cc....
37 2C5O ic50 = 6.5 uM CK2 C9 H10 N4 S Cc1c(sc(n1....
38 2WIH ic50 = 0.045 uM P48 C25 H32 N8 O CC1(Cc2cnc....
39 2IW9 ic50 = 8.9 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
40 4EOO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
41 2BPM ic50 = 2 nM 529 C18 H19 N5 O2 C[C@@H](c1....
42 1H1S Ki = 6 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
43 2C5N ic50 = 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
44 4BCP Ki = 568 nM T3C C21 H24 N8 S Cc1c(sc(n1....
45 3F5X ic50 = 1040 nM EZV C25 H25 N7 CN1CCN(CC1....
46 3QHR - PRO LYS THR PRO LYS LYS ALA LYS LYS LEU n/a n/a
47 4BCK Ki = 0.004 uM T3E C16 H15 N7 O2 S2 Cc1c(sc(n1....
48 1H1P Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
49 4EOR Ki = 500 nM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
50 1QMZ - HIS HIS ALA SER PRO ARG LYS n/a n/a
51 4EOM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
52 2CJM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
53 3QHW - PRO LYS THR PRO LYS LYS ALA LYS LYS LEU n/a n/a
54 3TNW - F18 C9 H10 N6 O c1cc(ccc1/....
55 4CFW ic50 = 0.51 uM SQ9 C19 H24 N6 O3 S Cc1c(cccc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 75X; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 75X 1 1
2 2WC 0.729412 0.934426
3 SQ9 0.717647 0.708861
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BPM; Ligand: 529; Similar sites found: 208
This union binding pocket(no: 1) in the query (biounit: 2bpm.bio1) has 47 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5GZ9 ANP 0.0000002606 0.43729 3.01887
2 3TPV ADE 0.01344 0.41809 3.01887
3 4GYI ADP 0.0001206 0.53745 3.39623
4 2B6N ALA PRO THR 0.02951 0.42026 3.39623
5 2YW2 ATP 0.002978 0.44562 4.15094
6 5I35 ANP 0.0000004034 0.40312 4.5283
7 4OCJ NDG 0.0001379 0.41074 4.53074
8 3TM0 ANP 0.0006394 0.44271 5.32319
9 3TM0 B31 0.0007658 0.43689 5.32319
10 5NCY 8TK 0.00002873 0.4113 5.66038
11 2XG5 EC2 0.01996 0.42448 5.78035
12 2XG5 EC5 0.01996 0.42448 5.78035
13 4ANW O92 0.000003745 0.44008 6.03774
14 5EQY 5RA 0.0005235 0.4146 6.41509
15 1IA9 ANP 0.00002699 0.54615 7.54717
16 4OFG PCG 0.0222 0.42053 7.63889
17 4O1P ANP 0.00000001452 0.43751 8.09062
18 3W0O ADP 0.00003186 0.40828 8.09062
19 3W0O HY0 0.00003186 0.40828 8.09062
20 4PU5 ANP 0.003492 0.43573 8.41424
21 1Z2P ACP 0.004023 0.40037 8.73786
22 1Z2P I3S 0.004023 0.40037 8.73786
23 2V68 CAP 0.02663 0.4011 9.0566
24 5DMZ ADP 0.000002157 0.40537 9.43396
25 1TQP ATP 0.00001109 0.40788 10.9929
26 5IQD RIO 0.00001213 0.4428 11.8033
27 5IQD GNP 0.00001019 0.4421 11.8033
28 4NZN 2OU 0.001066 0.41048 12.4528
29 4NZN ANP 0.001066 0.41048 12.4528
30 3SJK LYS PRO VAL LEU ARG THR ALA 0.009166 0.45573 13.1579
31 4WW7 AMP 0.0000003583 0.42667 17.1123
32 4DFU QUE 0.003308 0.47828 18.0124
33 4OAV ACP 0.00000003798 0.42241 18.123
34 5C4L 4XR 0.00001258 0.42192 18.3801
35 5C4L SIS 0.00001422 0.42014 18.3801
36 3ZJX BOG 0.00999 0.45244 18.4906
37 5VC5 96M 0.000000003331 0.49903 23.1834
38 4BTK DTQ 0.0000001909 0.42318 23.6246
39 3VHE 42Q 0.000001234 0.44463 25.2427
40 5KO1 6UY 0.0000002718 0.40838 25.7951
41 5W4W 9WG 0.0000008448 0.45283 25.89
42 4KBA 1QM 0.00001451 0.41019 25.89
43 4XH0 ADP 0.000001625 0.6662 27.8317
44 4IX4 ADP 0.000002002 0.40767 29.1262
45 2CSN CKI 0.0005368 0.41968 29.2929
46 4EUU BX7 0.0000001496 0.4539 30.0971
47 4IDT T28 0.0000001099 0.41191 30.0971
48 4FL3 ANP 0.0000001855 0.44123 30.4207
49 3KRL KRL 0.00000006225 0.43821 30.4207
50 3PP0 03Q 0.000003177 0.55621 30.7443
51 5T8O 76Z 0.00000002015 0.68618 31.3916
52 5HCY 60D 0.00000004686 0.53039 31.3916
53 5JFS 6K0 0.0000004512 0.48797 31.8182
54 3UIM ANP 0.00000002056 0.43911 32.0388
55 4CLI 5P8 0.00000006432 0.52613 32.3625
56 4Y8D 49J 0.00000009127 0.42662 32.3625
57 5TA6 79D 0.000000003522 0.50147 32.6861
58 5UIU 8CG 0.0000002904 0.46231 32.6861
59 3FC2 IBI 0.00009409 0.45181 32.6861
60 2R5T ANP 0.0000001709 0.4428 32.6861
61 4U44 3D9 0.0000009658 0.40583 32.6861
62 4P5Z Q7M 0.0000005834 0.47978 33.0097
63 5LPZ ADP 0.000000001683 0.45504 33.0097
64 4OH4 ANP 0.000000004569 0.45094 33.0097
65 2X2M X2M 0.00000005768 0.4441 33.0097
66 1U59 STU 0.00000000789 0.44472 33.101
67 3NW7 LGV 0.000006555 0.46896 33.2248
68 4E93 GUI 0.00000000554 0.51789 33.3333
69 3LXK MI1 0.0000001707 0.46291 33.3333
70 4Y93 746 0.0000001407 0.45354 33.3333
71 3LXN MI1 0.00000003094 0.44754 33.3333
72 3TKI S25 0.000000002321 0.59173 33.657
73 1U5R ATP 0.000000001051 0.45756 33.657
74 2HY0 306 0.00000002361 0.41482 33.657
75 5NKB 8ZT 0.00000001822 0.58138 33.6601
76 1VJY 460 0.000000007559 0.51251 33.6634
77 5AX9 4KT 0.0000005378 0.41197 33.7662
78 2XVD AS6 0.00000001722 0.4942 33.7748
79 4AT3 LTI 0.00000192 0.43704 33.7793
80 5HES 032 0.0000009634 0.41491 33.8762
81 4GJ3 0XP 0.00000001916 0.5002 34.106
82 4YZN 4K5 0.000000000126 0.50824 34.1463
83 5U6C 7YS 0.00000001346 0.45995 34.3042
84 5HX8 66P 0.000000005617 0.4906 34.4371
85 5EOB 5QQ 0.0000003596 0.52131 34.6278
86 5MJA 7O3 0.0000001045 0.40614 34.7541
87 3EKK GS2 0.000000005399 0.53576 34.8534
88 3KRR DQX 0.0000001104 0.54803 34.9153
89 3BU5 ATP 0.0000000006732 0.46207 34.9673
90 2Y6O 1N1 0.00000003112 0.44829 35.0515
91 4X7Q 3YR 0.000000011 0.71584 35.2564
92 3V8S 0HD 0.000000002749 0.4364 35.2751
93 4XLI 1N1 0.00000003984 0.41655 35.4478
94 5TO8 7FM 0.00000002424 0.52333 35.461
95 4F4P 0SB 0.0000000215 0.56692 35.5311
96 2WQN ADP 0.0000004044 0.66494 35.5987
97 2GU8 796 0.000000003159 0.59035 35.5987
98 1RE8 BD2 0.000000001176 0.58758 35.5987
99 4QMN DB8 0.0000000003618 0.5634 35.5987
100 3IDB ANP 0.000000009409 0.46898 35.5987
101 2QCS ANP 0.0000002056 0.45549 35.5987
102 3FHI ANP 0.0000002083 0.45329 35.5987
103 4E1Z 0MX 0.0000002075 0.43927 35.7388
104 4N70 2HX 0.0000000004513 0.60823 35.9223
105 2PZI AXX 0.0000532 0.55577 35.9223
106 3CY2 MB9 0.000000001966 0.47937 35.9223
107 4WB7 ATP 0.000003364 0.45074 35.9223
108 3PLS ANP 0.0000000004303 0.45831 36.2416
109 4WB6 ATP 0.0000002465 0.45257 36.246
110 4K33 ACP 0.0000001806 0.4252 36.246
111 4U0I 0LI 0.00004195 0.40517 36.246
112 3RI1 3RH 0.000000005464 0.49154 36.5696
113 1Y57 MPZ 0.00000001154 0.46811 36.5696
114 2PVF ACP 0.00000000628 0.43661 36.5696
115 2H8H H8H 0.0000007202 0.40366 36.5696
116 5USZ SKE 0.0000001629 0.46296 36.6782
117 3SLS ANP 0.0000009181 0.4233 36.8421
118 5JKG 6LF 0.000004369 0.45398 36.8932
119 1OPK P16 0.000009287 0.42396 36.8932
120 4EWH T77 0.00000009005 0.4684 37.0909
121 1BYG STU 0.00000001818 0.42284 37.4101
122 5LI1 ANP 0.0000001733 0.43806 37.5405
123 5MY8 RXZ 0.0000005448 0.43629 37.5405
124 4A4X JUP 0.0000001699 0.45508 37.6344
125 4OTH DRN 0.000000005209 0.46624 37.8641
126 3FHR P4O 0.000002405 0.59595 38.1877
127 5UR1 YY9 0.0000003776 0.49952 38.1877
128 3GNI ATP 0.0000001073 0.43025 38.1877
129 3GQI ACP 0.00000005833 0.42832 38.1877
130 2A19 ANP 0.000000004722 0.77602 38.3803
131 3E8N ATP 0.001628 0.42404 38.5113
132 3E8N VRA 0.001628 0.42404 38.5113
133 4AG8 AXI 0.000006673 0.50898 38.835
134 2Z7R STU 0.0000000001557 0.50126 38.835
135 3ORK AGS 0.000002927 0.42796 38.835
136 4ASE AV9 0.00001294 0.40645 38.835
137 3SRV S19 0.000000001745 0.44691 38.9892
138 4RFM 3P6 0.000039 0.44896 39.0977
139 5FBN 5WF 0.000003004 0.45152 39.1144
140 3M2W L8I 0.00000003666 0.41102 39.1304
141 4NW6 2NS 0.00000001363 0.50738 39.1586
142 4I6H 1C8 0.0000001485 0.4204 39.2857
143 3G5D 1N1 0.00000002171 0.56276 39.5105
144 5VCV 1N1 0.000000009121 0.47547 39.8058
145 5C03 AGS 0.0000006583 0.40621 39.8058
146 4WNP 3RJ 0.0000000001896 0.44341 40.4181
147 4XV1 904 0.0000001311 0.48252 40.7534
148 5N87 N66 0.000000006396 0.52733 41.1003
149 4M69 ANP 0.0000006253 0.42579 41.2141
150 3BZ3 YAM 0.0000009616 0.47711 41.3043
151 3VRY B43 0.000005162 0.55219 41.4239
152 3HMO STU 0.0000000001025 0.46224 41.4239
153 4YZC STU 0.00000004004 0.50997 41.7476
154 3ALN ANP 0.0000002952 0.42901 41.7476
155 4BHN BH9 0.0000003679 0.41911 41.7476
156 4TWP AXI 0.000001776 0.48305 42.0664
157 5IH9 6BF 0.00000001575 0.51769 42.0712
158 3QCQ 3Q0 0.000000005753 0.61127 42.3948
159 5LVP ATP 0.000000008808 0.4219 42.7184
160 3KN5 ANP 0.00000003031 0.41445 42.7184
161 4CQE CQE 0.0000004662 0.41983 42.8058
162 2OFV 242 0.0000006805 0.46993 42.9603
163 4JR7 GNP 0.000000007546 0.44411 43.0421
164 2V7O DRN 0.000000000368 0.41985 43.0421
165 2VZ6 FEF 0.000001053 0.64352 43.3657
166 4D2S DYK 0.000000004329 0.42114 43.662
167 5LI9 ACP 0.00000001332 0.70298 43.6893
168 3PVW QRX 0.00000007056 0.62659 43.6893
169 3MVH WFE 0.00000002454 0.48757 43.6893
170 4BFM ANP 0.000000002073 0.47323 43.6893
171 4JDI ANP 0.0000001825 0.43144 43.6893
172 4FG8 ATP 0.0000005632 0.4215 43.6893
173 5UKL SIX 0.000006302 0.42135 43.6893
174 5JZJ AN2 0.00000007252 0.42317 44.1077
175 4WNK 453 0.0000003638 0.46457 44.3366
176 2VN9 GVD 0.00000000213 0.40932 44.8505
177 2JDR L20 0.00000000289 0.59309 44.9838
178 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.00000000289 0.59309 44.9838
179 1XJD STU 0.000000004409 0.45614 44.9838
180 2X4Z X4Z 0.0000001689 0.48589 45.6081
181 4F9C 0SX 0.0000002628 0.40437 45.6311
182 5DRB 5FJ 0.00001232 0.4601 46.3918
183 3GGF GVD 0.00000007342 0.41481 46.5116
184 1Q8Y ADP 0.00000004828 0.44621 46.6019
185 3DAK ANP 0.0000001083 0.41124 46.8966
186 4KS7 X4Z 0.00000001711 0.67389 46.9178
187 3C0G 3AM 0.000000002041 0.42465 46.9256
188 1PHK ATP 0.0000000007347 0.47712 46.9799
189 5UOX 8GY 0.00000005953 0.44175 47.2325
190 4L3L 5FI 0.00000001259 0.49735 47.3684
191 2HK5 1BM 0.00000001352 0.45014 47.4074
192 3IGO ANP 0.000000147 0.63886 47.5728
193 5X8I SQZ 0.0000000006011 0.46947 47.5728
194 3SXF BK5 0.00003014 0.4224 47.5728
195 2WU6 DKI 0.000000000448 0.50326 47.8964
196 5JGA 6KC 0.0000000929 0.48049 47.8964
197 4IJP 1EH 0.000000001372 0.47236 48.2201
198 2YAB AMP 0.00000002327 0.44606 48.2201
199 3SXS PP2 0.000001047 0.40905 48.5075
200 5DH3 5BS 0.000001089 0.40816 48.5437
201 4YLL 4E3 0.00000001794 0.47049 48.8673
202 3TXO 07U 0.00000007987 0.41573 48.8673
203 5DEY 59T 0.0000005007 0.51532 49.1582
204 3OFM 4B0 0.00000001247 0.41866 49.1909
205 2ZV2 609 0.0000002403 0.6861 49.3289
206 4C2V YJA 0.0000001602 0.47129 49.4737
207 2YAK OSV 0.0000000004132 0.53607 49.8246
208 3PE2 E1B 0.00000005704 0.53431 49.8382
Pocket No.: 2; Query (leader) PDB : 2BPM; Ligand: 529; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 2bpm.bio2) has 53 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SHR CMP 0.01835 0.43324 8.3612
2 2HKA C3S 0.03323 0.40367 10.7692
3 4KU7 PCG 0.04696 0.4078 15.6863
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