Receptor
PDB id Resolution Class Description Source Keywords
4ZWP 2.4 Å EC: 3.4.13.9 CRYSTAL STRUCTURE OF ORGANOPHOSPHATE ANHYDROLASE/PROLIDASE M Y212F ALTEROMONAS SP. OPAA ORGANOPHOSPHATE PROLIDASE ANHYDROLASE HYDROLASE
Ref.: ENGINEERING THE ORGANOPHOSPHORUS ACID ANHYDROLASE E INCREASED CATALYTIC EFFICIENCY AND BROADENED STEREOSPECIFICITY ON RUSSIAN VX. BIOCHEMISTRY V. 54 6423 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:504;
B:503;
A:502;
B:502;
A:505;
B:501;
A:501;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
GOL B:505;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
BA A:503;
A:507;
A:506;
Invalid;
Invalid;
Part of Protein;
none;
none;
none;
submit data
137.327 Ba [Ba+2...
M44 B:504;
A:508;
Valid;
Valid;
none;
none;
submit data
180.185 C6 H17 N2 O2 P CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZWP 2.4 Å EC: 3.4.13.9 CRYSTAL STRUCTURE OF ORGANOPHOSPHATE ANHYDROLASE/PROLIDASE M Y212F ALTEROMONAS SP. OPAA ORGANOPHOSPHATE PROLIDASE ANHYDROLASE HYDROLASE
Ref.: ENGINEERING THE ORGANOPHOSPHORUS ACID ANHYDROLASE E INCREASED CATALYTIC EFFICIENCY AND BROADENED STEREOSPECIFICITY ON RUSSIAN VX. BIOCHEMISTRY V. 54 6423 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4ZWP - M44 C6 H17 N2 O2 P CC(C)NP(=O....
2 4ZWO - GOA C2 H4 O3 C(C(=O)O)O
3 4ZWU - GOA C2 H4 O3 C(C(=O)O)O
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4ZWP - M44 C6 H17 N2 O2 P CC(C)NP(=O....
2 4ZWO - GOA C2 H4 O3 C(C(=O)O)O
3 4ZWU - GOA C2 H4 O3 C(C(=O)O)O
4 3L24 - GOA C2 H4 O3 C(C(=O)O)O
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4ZWP - M44 C6 H17 N2 O2 P CC(C)NP(=O....
2 4ZWO - GOA C2 H4 O3 C(C(=O)O)O
3 4ZWU - GOA C2 H4 O3 C(C(=O)O)O
4 3L24 - GOA C2 H4 O3 C(C(=O)O)O
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: M44; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 M44 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZWP; Ligand: M44; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 4zwp.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AMN CBK 0.01376 0.42051 1.50943
2 3AMN CBI 0.01376 0.42051 1.50943
3 1QZY TDE 0.000001087 0.62509 2.04545
4 1U3R 338 0.02094 0.40267 2.07469
5 3OLL EST 0.01266 0.41181 2.08333
6 2OAZ I96 0.000002931 0.60575 2.43902
7 3B8X G4M 0.01892 0.42595 2.5641
8 4JIQ FMN 0.02681 0.4082 2.65252
9 4JIQ 1L5 0.02681 0.4082 2.65252
10 1UU6 BGC BGC BGC BGC 0.03409 0.40267 2.67857
11 1N46 PFA 0.03596 0.40144 2.71318
12 4N70 2HX 0.04627 0.41442 2.7439
13 1VBR XYS XYP 0.01292 0.40226 2.7439
14 4DHY GLC 0.02267 0.41718 3.18182
15 1LLO NAA NAA AMI 0.03819 0.40005 3.663
16 1CHM CMS 0.002885 0.42151 3.74065
17 3O8M BGC 0.009032 0.41243 4.31818
18 3O8M GLC 0.009032 0.41243 4.31818
19 4LNU GDP 0.02883 0.40223 5.91716
20 1YVM TMG 0.00001501 0.55579 6.06061
21 4MG8 27J 0.01344 0.40842 6.66667
22 4MG7 27H 0.01673 0.40763 6.66667
23 4TUZ 36J 0.01779 0.40015 6.66667
24 2GVV DI9 0.004057 0.42404 6.6879
25 2BJ4 OHT 0.0164 0.41169 6.74603
26 2CER PGI 0.04165 0.40296 7.95455
27 4IKR PVP 0.00001194 0.5912 8.20669
28 5LPZ ADP 0.01433 0.41106 8.73494
29 2PK3 GDD 0.03379 0.40288 9.34579
30 3IU9 T07 0.003366 0.51591 11.4583
31 1WKM MET 0.000001979 0.54813 12.8814
32 2OZ5 7XY 0.02281 0.41191 15.8784
33 4S00 AKR 0.00277 0.41242 15.9091
34 4HIA FMN 0.04852 0.40364 18.1818
35 5JR6 01B PRO PRO ALA NH2 0.0000000001652 0.79825 23.1818
36 1QXW M1C 0.000001235 0.61938 27.7778
Pocket No.: 2; Query (leader) PDB : 4ZWP; Ligand: M44; 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: 4zwp.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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