Structure of PDB 8p8z Chain A Binding Site BS03

Receptor Information
>8p8z Chain A (length=231) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDEL
LLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAG
VATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHS
TDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHY
PEAEVVIPGHGLPGGLDLLQHTANVVKAHKN
Ligand information
Ligand IDX6U
InChIInChI=1S/C21H20N2O4S/c1-12(2)16-5-4-6-17-18(20(21(24)25)23-19(16)17)13-7-8-14(11-28(3,26)27)15(9-13)10-22/h4-9,12,23H,11H2,1-3H3,(H,24,25)
InChIKeyHXAVAVWRQUMWIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)CS(=O)(=O)C)C(=O)O
CACTVS 3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(c3)C#N
FormulaC21 H20 N2 O4 S
Name3-[3-cyano-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8p8z Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8p8z Crystal structure of the metallo-beta-lactamase VIM1 with 1963
Resolution1.2 Å
Binding residue
(original residue number in PDB)		F62 Y67 W87 H116 H179 C198 H201 S205 S207 G209 N210 H240
Binding residue
(residue number reindexed from 1)		F32 Y37 W57 H86 H149 C168 H171 S175 S177 G179 N180 H210
Annotation score1
External links