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Receptor
PDB id Resolution Class Description Source Keywords
2DUA 2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PHOSPHONOPYRUVATE HYDROLASE COMPLEX WIT AND MG++ VARIOVORAX SP. PHOSPHONOPYRUVATE HYDROLASE PHOSPHONOPYRUVATE PHOSPHORUS-CBOND CLEAVAGE PEP MUTASE/ISOCITRATE LYASE SUPERFAMILY HYD
Ref.: STRUCTURE AND KINETICS OF PHOSPHONOPYRUVATE HYDROLA VORIOVORAX SP. PAL2: NEW INSIGHT INTO THE DIVERGENC CATALYSIS WITHIN THE PEP MUTASE/ISOCITRATE LYASE SU BIOCHEMISTRY V. 45 11491 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:548;
A:549;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:292;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NA A:314;
Part of Protein;
none;
submit data
22.99 Na [Na+]
OXL A:291;
Valid;
none;
Ki = 2 mM
88.019 C2 O4 C(=O)...
XYS A:293;
Invalid;
none;
submit data
150.13 C5 H10 O5 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DUA 2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PHOSPHONOPYRUVATE HYDROLASE COMPLEX WIT AND MG++ VARIOVORAX SP. PHOSPHONOPYRUVATE HYDROLASE PHOSPHONOPYRUVATE PHOSPHORUS-CBOND CLEAVAGE PEP MUTASE/ISOCITRATE LYASE SUPERFAMILY HYD
Ref.: STRUCTURE AND KINETICS OF PHOSPHONOPYRUVATE HYDROLA VORIOVORAX SP. PAL2: NEW INSIGHT INTO THE DIVERGENC CATALYSIS WITHIN THE PEP MUTASE/ISOCITRATE LYASE SU BIOCHEMISTRY V. 45 11491 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 2DUA Ki = 2 mM OXL C2 O4 C(=O)(C(=O....
2 2HJP - PPR C3 H5 O6 P C(C(=O)C(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2DUA Ki = 2 mM OXL C2 O4 C(=O)(C(=O....
2 2HJP - PPR C3 H5 O6 P C(C(=O)C(=....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1PYM - OXL C2 O4 C(=O)(C(=O....
2 1M1B Ki = 22 uM SPV C3 H4 O6 S C(C(=O)C(=....
3 1XG3 - PYR C3 H4 O3 CC(=O)C(=O....
4 2DUA Ki = 2 mM OXL C2 O4 C(=O)(C(=O....
5 2HJP - PPR C3 H5 O6 P C(C(=O)C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OXL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OXL 1 1
2 MLI 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DUA; Ligand: OXL; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 2dua.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2E3N 6CM 1.17647
2 2CSN CKI 1.72414
3 4NE2 ADP 2.06897
4 4NE2 SH2 2.06897
5 5N2D 8J8 2.08333
6 5IKH 6BW 2.18182
7 1IG3 VIB 2.28137
8 6C2Z P1T 2.75862
9 4UOZ GLA 2.75862
10 1WVG APR 2.75862
11 4E2J MOF 2.8
12 3EYA TDP 3.10345
13 2RIO ADP 3.10345
14 2AQX ATP 3.11419
15 1G79 PLP 3.21101
16 1G79 FMN 3.21101
17 2C1X UDP 3.44828
18 5N87 N66 3.44828
19 4D42 NAP 3.5461
20 4D42 W0I 3.5461
21 1OFZ FUC 3.7931
22 3TTY GLA 3.7931
23 3L4S NAD 3.7931
24 1OFZ FUL 3.7931
25 1F0X FAD 3.85289
26 4U82 FPS 3.90625
27 4UCF GLA 4.13793
28 1KIJ NOV 4.13793
29 4LA7 A1O 4.48276
30 3VC3 C6P 4.48276
31 4R5Z PMP 4.82759
32 1N4K I3P 4.82759
33 4IY7 KOU 4.82759
34 4IYO 0JO 4.82759
35 1VI2 NAD 4.82759
36 4IY7 0JO 4.82759
37 3G6N MET ALA SER 4.82759
38 1NPD NAD 4.86111
39 3L9R L9R 5.10204
40 5CSD ACD 5.66038
41 1TMM HHR 5.6962
42 1TMM APC 5.6962
43 1MEX RAC 6.10329
44 1NP7 FAD 6.2069
45 5BO9 SIA GAL NGS 6.55172
46 2VAR KDG 6.89655
47 2VAR KDF 6.89655
48 5AAV GW5 6.89655
49 5V2J 7WV 6.89655
50 3W9K MYR 7.19424
51 3IAA TYD 7.21154
52 3RSC TYD 7.22892
53 6AMI TRP 7.58621
54 4XF6 LIP 7.69231
55 4XF6 INS 7.69231
56 1IGW PYR 7.93103
57 5ECP JAA 8.07175
58 5ECP ATP 8.07175
59 5ECP MET 8.07175
60 5M67 ADE 8.62069
61 5M67 3D1 8.62069
62 5M67 NAD 8.62069
63 4QRH 0O2 9.04762
64 1JXZ BCA 9.29368
65 1NZY BCA 9.29368
66 2J4D FAD 9.31034
67 4WOP CTP 10.2222
68 2GWH PCI 10.3448
69 4IPE ANP 10.3448
70 3ZW2 GLA NAG GAL FUC 13.7931
71 3ZW2 NAG GAL FUC 13.7931
72 5E9G GLV 14.8276
73 5E9H MLI 14.8276
74 5ZCO PGV 17.8082
75 2DYR PGV 17.8082
76 5Z84 PGV 17.8082
77 2G50 PYR 18.6207
78 6C4A PYR 25.1724
79 2ZE3 AKG 36
80 3M0J OAF 43.7931
81 3B8I OXL 44.9477
Pocket No.: 2; Query (leader) PDB : 2DUA; Ligand: OXL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2dua.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2DUA; Ligand: OXL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2dua.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2DUA; Ligand: OXL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2dua.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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