Receptor
PDB id Resolution Class Description Source Keywords
2V77 1.6 Å EC: 3.14.17.1 CRYSTAL STRUCTURE OF HUMAN CARBOXYPEPTIDASE A1 HOMO SAPIENS METAL-BINDING METALLOPROTEASE CARBOXYPEPTIDASE PROTEIN DEGRADATION ZINC ZYMOGEN PROTEASE SECRETED HYDROLASE
Ref.: DIRECT INTERACTION BETWEEN A HUMAN DIGESTIVE PROTEA THE MUCOADHESIVE POLY(ACRYLIC ACID). ACTA CRYSTALLOGR. D BIOL. V. D64 784 2008 CRYSTALLOGR.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE A:1309;
A:1310;
B:1309;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
PAY A:400;
B:400;
Valid;
Valid;
none;
none;
Ki = 8.7 uM
290.267 C12 H18 O8 C[C@@...
ZN A:1042;
B:1042;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2V77 1.6 Å EC: 3.14.17.1 CRYSTAL STRUCTURE OF HUMAN CARBOXYPEPTIDASE A1 HOMO SAPIENS METAL-BINDING METALLOPROTEASE CARBOXYPEPTIDASE PROTEIN DEGRADATION ZINC ZYMOGEN PROTEASE SECRETED HYDROLASE
Ref.: DIRECT INTERACTION BETWEEN A HUMAN DIGESTIVE PROTEA THE MUCOADHESIVE POLY(ACRYLIC ACID). ACTA CRYSTALLOGR. D BIOL. V. D64 784 2008 CRYSTALLOGR.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2V77 Ki = 8.7 uM PAY C12 H18 O8 C[C@@H](C[....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CPA - GLY TYR n/a n/a
2 1F57 Ki = 2.3 uM DCY C3 H7 N O2 S C([C@H](C(....
3 1CPS Ki = 0.22 uM CPM C11 H16 N2 O2 S CS(=N)(=N)....
4 2CTC Ki = 0.13 mM HFA C9 H10 O3 c1ccc(cc1)....
5 2RFH Ki = 0.15 uM 23N C10 H11 N O4 c1ccc(cc1)....
6 1HDQ Ki = 1.5 uM INF C10 H12 N2 O4 c1ccc(cc1)....
7 1IY7 Ki = 0.65 uM CXA C9 H12 N2 O4 S c1ccc(cc1)....
8 3FX6 Ki = 0.16 uM BPX C12 H15 N O6 c1ccc(cc1)....
9 8CPA Ki = 710 pM AGF C21 H25 N2 O8 P C[C@@H](C(....
10 1HEE Ki = 4.6 uM LHY C10 H12 N2 O4 c1ccc(cc1)....
11 1HDU Ki = 19 uM ING C10 H12 N2 O3 c1ccc(cc1)....
12 7CPA Ki = 11 fM FVF C30 H35 N2 O8 P CC(C)[C@H]....
13 6CPA Ki = 3 pM ZAF C22 H27 N2 O8 P C[C@@H](C(....
14 1CBX Ki = 0.45 uM BZS C11 H12 O4 c1ccc(cc1)....
15 1PCA - VAL C5 H11 N O2 CC(C)[C@@H....
16 2PCU - PHE ASN ARG PRO VAL n/a n/a
17 2V77 Ki = 8.7 uM PAY C12 H18 O8 C[C@@H](C[....
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: PAY; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PRU 1 1
2 PAY 1 1
3 HCT 0.425 0.772727
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2V77; Ligand: PAY; Similar sites found: 23
This union binding pocket(no: 1) in the query (biounit: 2v77.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2O4C NAD 0.02393 0.40196 1.2945
2 1QKQ MAN 0.002639 0.41751 2.11268
3 2OS2 OGA 0.01254 0.41381 2.26537
4 2YBP 2HG 0.013 0.41308 2.26537
5 3OPT AKG 0.01616 0.40799 2.589
6 4JN6 OXL 0.01802 0.41517 2.61438
7 3NV6 CAM 0.02213 0.40274 2.91262
8 2WD7 VGD 0.001585 0.46444 2.98507
9 4WOE ADP 0.01726 0.40666 3.23625
10 5C1P ADP 0.007075 0.40869 3.26797
11 3NFZ 3NF 0.00002093 0.52538 3.55987
12 2HK9 SKM 0.01456 0.41071 4
13 4CJN QNZ 0.01143 0.41447 6.47249
14 5D2R 56W 0.0000106 0.49739 7.11974
15 5O4J 9KH 0.0194 0.40977 7.29927
16 5O4J SAH 0.0194 0.40977 7.29927
17 3JQA DX4 0.001504 0.45762 7.98611
18 4CLR FDB 0.01067 0.40348 7.98611
19 4K55 H6P 0.009439 0.42792 8.06452
20 1NVM OXL 0.01933 0.41269 9.06149
21 1UPR 4IP 0.007725 0.42321 10.5691
22 4A38 BZS 0.000001781 0.60901 12.2977
23 2AJH MET 0.02185 0.40243 17.3469
Pocket No.: 2; Query (leader) PDB : 2V77; Ligand: PAY; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 2v77.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3DOO SKM 0.01124 0.418 3.61011
2 5FUI APY 0.01637 0.40546 6.06061
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