Receptor
PDB id Resolution Class Description Source Keywords
1NSA 2.3 Å EC: 7.-.-.- THREE-DIMENSIONAL STRUCTURE OF PORCINE PROCARBOXYPEPTIDASE B: A STRUCTURAL BASIS OF ITS INACTIVITY SUS SCROFA PORCINE PROCARBOXYPEPTIDASE SERINE PROTEASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF PORCINE PROCARBOXYPEPTIDASE B: A STRUCTURAL BASIS OF ITS INACTIVITY. EMBO J. V. 10 1 1991
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEN A:1;
A:2;
A:3;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
120.152 C7 H8 N2 [H]/N...
ZN A:501;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NSA 2.3 Å EC: 7.-.-.- THREE-DIMENSIONAL STRUCTURE OF PORCINE PROCARBOXYPEPTIDASE B: A STRUCTURAL BASIS OF ITS INACTIVITY SUS SCROFA PORCINE PROCARBOXYPEPTIDASE SERINE PROTEASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF PORCINE PROCARBOXYPEPTIDASE B: A STRUCTURAL BASIS OF ITS INACTIVITY. EMBO J. V. 10 1 1991
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 1NSA - BEN C7 H8 N2 [H]/N=C(c1....
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 1NSA - BEN C7 H8 N2 [H]/N=C(c1....
2 4UIB ic50 = 0.001 uM GWX C26 H46 N4 O4 C[C@@]12CC....
3 2PIZ ic50 = 170 nM 606 C19 H24 N3 O4 P [H]/N=C(/N....
4 5LRG - 73N DLY VAL 73O MAA PHE n/a n/a
5 1ZG7 - P20 C10 H12 Cl N3 O2 S c1cc(c(cc1....
6 2PJ4 ic50 = 13 nM 414 C24 H31 N4 O7 P [H]/N=C(/N....
7 2PJ8 ic50 = 18 nM 17A C26 H31 N2 O6 P S CC(C)[C@H]....
8 4UIA ic50 = 0.19 uM FH9 C21 H40 N4 O4 CC(C)CCNC(....
9 2PJ9 ic50 = 12 nM 281 C20 H25 N4 O6 P S2 CC(C)[C@H]....
10 1ZG9 - L06 C7 H15 N3 O2 S C(C[C@@H](....
11 2JEW Ki = 206 nM 720 C12 H21 N3 O2 CCCn1cc(nc....
12 2PJ5 ic50 = 15 nM 11B C23 H31 N4 O7 P [H]/N=C(/N....
13 3WC5 - DDK C8 H17 N O2 Se C(CC[C@@H]....
14 2PJC ic50 = 1.9 nM 343 C30 H36 N5 O9 P [H]/N=C(/N....
15 2PJA ic50 = 2.2 nM 33Z C31 H38 N5 O7 P [H]/N=C(/N....
16 1ZG8 - L98 C10 H13 N3 O2 S c1cc(cc(c1....
17 3WC7 - EF1 C21 H35 N2 O5 P CC(C)[C@H]....
18 2PJ2 ic50 = 12 nM 864 C22 H29 N2 O6 P CC(C)[C@H]....
19 5LRK - 73N DLY IIL 73O MAA PHE n/a n/a
20 2PJ3 ic50 = 6.6 nM 86A C22 H29 N4 O6 P [H]/N=C(/N....
21 2PIY ic50 = 20 nM 528 C23 H33 N2 O6 P S CC(C)[C@H]....
22 2PJ0 ic50 = 8.1 nM 922 C21 H27 N4 O7 P [H]/N=C(/N....
23 3WAB - DDW C8 H17 N O2 S C(CC[C@@H]....
24 2PJB ic50 = 19 nM 983 C31 H40 N3 O8 P S CC(C)[C@H]....
25 2PJ1 ic50 = 9.7 nM 578 C21 H27 N2 O7 P CC(C)[C@H]....
26 5LRJ - 73P DLY VAL 73O MAA PHE n/a n/a
27 2PJ6 ic50 = 49 nM 059 C22 H31 N2 O6 P S CC(C)[C@H]....
28 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 1NSA - BEN C7 H8 N2 [H]/N=C(c1....
2 4UIB ic50 = 0.001 uM GWX C26 H46 N4 O4 C[C@@]12CC....
3 2PIZ ic50 = 170 nM 606 C19 H24 N3 O4 P [H]/N=C(/N....
4 5LRG - 73N DLY VAL 73O MAA PHE n/a n/a
5 1ZG7 - P20 C10 H12 Cl N3 O2 S c1cc(c(cc1....
6 2PJ4 ic50 = 13 nM 414 C24 H31 N4 O7 P [H]/N=C(/N....
7 2PJ8 ic50 = 18 nM 17A C26 H31 N2 O6 P S CC(C)[C@H]....
8 4UIA ic50 = 0.19 uM FH9 C21 H40 N4 O4 CC(C)CCNC(....
9 2PJ9 ic50 = 12 nM 281 C20 H25 N4 O6 P S2 CC(C)[C@H]....
10 1ZG9 - L06 C7 H15 N3 O2 S C(C[C@@H](....
11 2JEW Ki = 206 nM 720 C12 H21 N3 O2 CCCn1cc(nc....
12 2PJ5 ic50 = 15 nM 11B C23 H31 N4 O7 P [H]/N=C(/N....
13 3WC5 - DDK C8 H17 N O2 Se C(CC[C@@H]....
14 2PJC ic50 = 1.9 nM 343 C30 H36 N5 O9 P [H]/N=C(/N....
15 2PJA ic50 = 2.2 nM 33Z C31 H38 N5 O7 P [H]/N=C(/N....
16 1ZG8 - L98 C10 H13 N3 O2 S c1cc(cc(c1....
17 3WC7 - EF1 C21 H35 N2 O5 P CC(C)[C@H]....
18 2PJ2 ic50 = 12 nM 864 C22 H29 N2 O6 P CC(C)[C@H]....
19 5LRK - 73N DLY IIL 73O MAA PHE n/a n/a
20 2PJ3 ic50 = 6.6 nM 86A C22 H29 N4 O6 P [H]/N=C(/N....
21 2PIY ic50 = 20 nM 528 C23 H33 N2 O6 P S CC(C)[C@H]....
22 2PJ0 ic50 = 8.1 nM 922 C21 H27 N4 O7 P [H]/N=C(/N....
23 3WAB - DDW C8 H17 N O2 S C(CC[C@@H]....
24 2PJB ic50 = 19 nM 983 C31 H40 N3 O8 P S CC(C)[C@H]....
25 2PJ1 ic50 = 9.7 nM 578 C21 H27 N2 O7 P CC(C)[C@H]....
26 5LRJ - 73P DLY VAL 73O MAA PHE n/a n/a
27 2PJ6 ic50 = 49 nM 059 C22 H31 N2 O6 P S CC(C)[C@H]....
28 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
29 3CPA - GLY TYR n/a n/a
30 1F57 Ki = 2.3 uM DCY C3 H7 N O2 S C([C@H](C(....
31 1CPS Ki = 0.22 uM CPM C11 H16 N2 O2 S CS(=N)(=N)....
32 2CTC Ki = 0.13 mM HFA C9 H10 O3 c1ccc(cc1)....
33 2RFH Ki = 0.15 uM 23N C10 H11 N O4 c1ccc(cc1)....
34 1HDQ Ki = 1.5 uM INF C10 H12 N2 O4 c1ccc(cc1)....
35 1IY7 Ki = 0.65 uM CXA C9 H12 N2 O4 S c1ccc(cc1)....
36 3FX6 Ki = 0.16 uM BPX C12 H15 N O6 c1ccc(cc1)....
37 8CPA Ki = 710 pM AGF C21 H25 N2 O8 P C[C@@H](C(....
38 1HEE Ki = 4.6 uM LHY C10 H12 N2 O4 c1ccc(cc1)....
39 1HDU Ki = 19 uM ING C10 H12 N2 O3 c1ccc(cc1)....
40 7CPA Ki = 11 fM FVF C30 H35 N2 O8 P CC(C)[C@H]....
41 6CPA Ki = 3 pM ZAF C22 H27 N2 O8 P C[C@@H](C(....
42 1CBX Ki = 0.45 uM BZS C11 H12 O4 c1ccc(cc1)....
43 1PCA - VAL C5 H11 N O2 CC(C)[C@@H....
44 4P10 - 2B8 C14 H23 N3 O2 CCCn1cnc2c....
45 2PCU - PHE ASN ARG PRO VAL n/a n/a
46 2V77 Ki = 8.7 uM PAY C12 H18 O8 C[C@@H](C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEN; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BEN 1 1
2 BAM 0.52 0.941176
3 NTN 0.481481 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NSA; Ligand: BEN; Similar sites found: 55
This union binding pocket(no: 1) in the query (biounit: 1nsa.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LY9 1YY 0.03925 0.41443 1.26582
2 4LY9 S6P 0.03724 0.41443 1.26582
3 4ZCC NAI 0.03142 0.42535 1.4881
4 4ZCC FAD 0.03142 0.42535 1.4881
5 5D2R 56W 0.007573 0.43707 1.51899
6 2WBP ZZU 0.02015 0.4062 1.95531
7 2WBP SIN 0.02015 0.4062 1.95531
8 4YUW 4JU 0.04096 0.41286 1.97368
9 4YUW S4M 0.04044 0.41286 1.97368
10 5U3B 7TD 0.01826 0.41637 2.00669
11 4NE2 ADP 0.03596 0.41413 2.09581
12 4NE2 SH2 0.0373 0.41413 2.09581
13 1UKW FAD 0.005285 0.43438 2.11082
14 1R2J FAD 0.01396 0.40575 2.18579
15 1UDY FAD 0.03934 0.41685 2.27848
16 1UMP SQA 0.01728 0.41313 2.27848
17 1OFD FMN 0.0236 0.41194 2.27848
18 3C6K MTA 0.008967 0.41626 2.3622
19 3C6K SPD 0.008967 0.41626 2.3622
20 2C0U FAD NBT 0.01664 0.42705 2.53165
21 3D9F FAD 0.02879 0.42202 2.78481
22 3D9F N6C 0.02879 0.42202 2.78481
23 3B96 FAD 0.02186 0.41804 3.03797
24 5M7Y MAN MAN MAN 0.02599 0.40232 3.03797
25 1X1T NAD 0.01994 0.41714 3.07692
26 2VAR KDG 0.003569 0.41609 3.19489
27 1EGD FAD 0.01246 0.42459 3.29114
28 4MUV PCG 0.01085 0.41578 3.52113
29 2NYA MGD 0.02518 0.40937 3.5443
30 2QQF A1R 0.04091 0.40903 3.57143
31 1QM5 GLC GLC GLC PO4 SGC GLC 0.02923 0.40489 3.79747
32 1ZEA DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.009318 0.40988 4.16667
33 1UHK CZN 0.01041 0.41385 4.18848
34 1RX0 FAD 0.02861 0.40351 4.58015
35 2PV7 NAD 0.04383 0.40345 4.69799
36 3PFD FDA 0.02142 0.41538 4.83461
37 4CMF PXG 0.005515 0.42775 4.96894
38 4JWF SAH 0.01238 0.40388 5.06912
39 4BUZ OAD 0.01661 0.42262 5.28455
40 4BUZ NAD 0.01445 0.42262 5.28455
41 4BUZ OCZ 0.01661 0.42262 5.28455
42 2O07 SPD 0.006018 0.42491 5.59211
43 2O07 MTA 0.005438 0.42491 5.59211
44 3N8K D1X 0.01166 0.40686 5.81395
45 3W7T BMA 0.02096 0.41551 6.07595
46 1TT8 PHB 0.004446 0.44562 6.09756
47 5JNN 6LM 0.008491 0.41344 6.31579
48 2Y7P SAL 0.004574 0.42016 6.42202
49 5U5G NAP 0.04749 0.40911 6.44068
50 2FK8 SAM 0.01252 0.41362 6.60377
51 5FH7 5XL 0.02656 0.40413 8.87097
52 1W7J ADP BEF 0.02342 0.42455 9.62025
53 2C1X UDP 0.02437 0.41412 11.1392
54 2I7C AAT 0.01349 0.41117 11.6608
55 4Q9M FPP 0.0359 0.40187 14.2276
Pocket No.: 2; Query (leader) PDB : 1NSA; Ligand: BEN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1nsa.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NSA; Ligand: BEN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1nsa.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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