Receptor
PDB id Resolution Class Description Source Keywords
2WGV 1.8 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE OXA-10 V117T MUTANT AT PH 6.5 INHIBITED BY A CHLORIDE ION PSEUDOMONAS AERUGINOSA ANTIBIOTIC RESISTANCE PLASMID ENCODED HYDROLASE
Ref.: THREE FACTORS THAT MODULATE THE ACTIVITY OF CLASS D BETA-LACTAMASES AND INTERFERE WITH THE POST- TRANSL CARBOXYLATION OF LYS70. BIOCHEM.J. V. 432 495 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:1272;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
CL A:1268;
A:1269;
A:1270;
A:1271;
B:1266;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:1265;
A:1266;
A:1267;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 B:1267;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WGV 1.8 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE OXA-10 V117T MUTANT AT PH 6.5 INHIBITED BY A CHLORIDE ION PSEUDOMONAS AERUGINOSA ANTIBIOTIC RESISTANCE PLASMID ENCODED HYDROLASE
Ref.: THREE FACTORS THAT MODULATE THE ACTIVITY OF CLASS D BETA-LACTAMASES AND INTERFERE WITH THE POST- TRANSL CARBOXYLATION OF LYS70. BIOCHEM.J. V. 432 495 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 2WGV - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 2WGV - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 5DTT ic50 = 250 uM 5F5 C10 H7 N O2 S c1cc(cc(c1....
2 5DTK ic50 = 18 uM 5F3 C17 H12 N2 O2 c1cnccc1c2....
3 5DVA ic50 = 250 uM 5FL C12 H9 N O2 c1cc(cc(c1....
4 5DTS ic50 = 240 uM 5F8 C12 H9 N O2 c1cc(cc(c1....
5 4K0W - CIT C6 H8 O7 C(C(=O)O)C....
6 4JF5 - FLC C6 H5 O7 C(C(=O)[O-....
7 5TG5 - JW8 C9 H12 B N O4 S B(c1ccc(cc....
8 2WGV - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WGV; Ligand: CIT; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 2wgv.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2E5A LAQ 0.02525 0.41426 None
2 4BMO FMN 0.03868 0.40202 1.68067
3 1YQS BSA 0.00355 0.46632 2.01613
4 4K91 SIN 0.000001723 0.57104 2.41935
5 4CS4 AXZ 0.04321 0.41435 2.41935
6 4CS4 ANP 0.03519 0.41435 2.41935
7 1XPK HMG 0.03829 0.4018 2.82258
8 1EU8 TRE 0.004833 0.44887 3.22581
9 3IHB GLU 0.001091 0.43824 3.22581
10 4HY1 19X 0.01383 0.40809 3.22581
11 4XSU GLC 0.02651 0.40539 3.22581
12 1EWK GLU 0.009807 0.40969 3.62903
13 1LAF ARG 0.03031 0.40095 3.78151
14 2EFX NFA 0.003248 0.44239 4.03226
15 4M0R 644 0.03798 0.41436 4.03226
16 3A2Q ACA ACA 0.0163 0.40954 4.03226
17 4JD3 COA 0.04504 0.41027 4.43548
18 4JD3 PLM 0.04649 0.41027 4.43548
19 4CP8 MLI 0.01194 0.40318 4.43548
20 1F20 FAD 0.0289 0.40263 5.24194
21 3A5Y KAA 0.009763 0.43249 5.64516
22 3A5Z KAA 0.02233 0.41697 5.64516
23 3DOE GTP 0.01626 0.41731 6.06061
24 5DEX 5E0 0.01664 0.42002 7.25806
25 3I7V B4P 0.006878 0.44868 7.46269
26 1QF5 GDP 0.0342 0.42564 8.46774
27 4UA7 3GK 0.00002613 0.54819 10.0806
28 4UAA 3GK 0.00002321 0.4729 10.0806
29 4KQR VPP 0.00004874 0.54796 13.3065
30 2WYA HMG 0.02702 0.41259 13.3065
31 3HUN ZZ7 0.0000007898 0.54438 13.7097
32 4GYS MLI 0.01411 0.40072 14.1129
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