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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 with APoc: 54
This union binding pocket(no: 1) in the query (biounit: 4zwp.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5GNX BGC 1.36364
2 3AMN CBK 1.50943
3 3AMN CBI 1.50943
4 1QZY TDE 2.04545
5 1U3R 338 2.07469
6 3OLL EST 2.08333
7 2I0G I0G 2.33463
8 2OAZ I96 2.43902
9 4JIQ FMN 2.65252
10 4JIQ 1L5 2.65252
11 1UU6 BGC BGC BGC BGC 2.67857
12 1N46 PFA 2.71318
13 5IVE 6E8 2.72727
14 4N70 2HX 2.7439
15 1VBR XYS XYP 2.7439
16 4DHY GLC 3.18182
17 5F3I 5UJ 3.61111
18 1LLO NAA NAA AMI 3.663
19 3H22 B53 3.7037
20 1CHM CMS 3.74065
21 2PYW ADP 3.80952
22 5NW7 9C2 3.86364
23 5ZM4 9FU 3.92157
24 5ZM4 AKG 3.92157
25 3O8M BGC 4.31818
26 3O8M GLC 4.31818
27 4JH6 FCN 4.34783
28 3C8F MT2 4.4898
29 4HPD HCS 5.43478
30 5AB1 BCD TA5 HP6 MAN 5.66667
31 4LNU GDP 5.91716
32 1YVM TMG 6.06061
33 4MGB XDH 6.66667
34 4MG8 27J 6.66667
35 4MG7 27H 6.66667
36 4TUZ 36J 6.66667
37 2GVV DI9 6.6879
38 2BJ4 OHT 6.74603
39 4MLM TLA 7.65306
40 2CER PGI 7.95455
41 4IKR PVP 8.20669
42 5LXT GDP 8.39161
43 5LXT 7AK 8.39161
44 5LPZ ADP 8.73494
45 5W19 9TD 9.09091
46 2PK3 GDD 9.34579
47 3IU9 T07 11.4583
48 1WKM MET 12.8814
49 2OZ5 7XY 15.8784
50 4S00 AKR 15.9091
51 5JR6 01B PRO PRO ALA NH2 23.1818
52 2DXU BT5 25.1064
53 1QXW M1C 27.7778
54 5WZE PRO 27.9545
Pocket No.: 2; Query (leader) PDB : 4ZWP; Ligand: M44; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 4zwp.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1UZ4 IFL 1.13636
2 2GBP BGC 1.94175
3 6MFL OPV 1.94805
4 2QUN FUD 2.06897
5 5TH5 7C5 2.28137
6 4QWT ACD 2.5
7 4LSJ LSJ 2.71318
8 1B3X XYP XYP XYP 2.98013
9 4POJ 2VP 3.0303
10 3EWC MCF 3.50404
11 5I60 67W 4.60705
12 6AP6 TLF 4.83271
13 6CCU PRO HIS ARG VAL 5.91398
14 4BT5 23B 6.22568
15 1G51 AMO 6.36364
16 5WGQ EST 6.51341
17 2QE4 JJ3 6.85484
18 1IA9 ANP 7.5
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