Structure of PDB 6tm9 Chain A Binding Site BS01

Receptor Information
>6tm9 Chain A (length=230) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTN
Ligand information
Ligand ID9NW
InChIInChI=1S/C16H21Cl2N5O2S/c17-11-6-7-13(18)16(8-11)26(24,25)20-10-15-14(21-23-22-15)9-19-12-4-2-1-3-5-12/h6-8,12,19-20H,1-5,9-10H2,(H,21,22,23)
InChIKeyPCXZDLJIMDEVAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1Cl)S(=O)(=O)NCc2c(n[nH]n2)CNC3CCCCC3)Cl
CACTVS 3.385Clc1ccc(Cl)c(c1)[S](=O)(=O)NCc2n[nH]nc2CNC3CCCCC3
FormulaC16 H21 Cl2 N5 O2 S
Name2,5-bis(chloranyl)-~{N}-[[5-[(cyclohexylamino)methyl]-2~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide
ChEMBLCHEMBL4796446
DrugBank
ZINC
PDB chain6tm9 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6tm9 Structural studies of triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases.
Resolution1.07 Å
Binding residue
(original residue number in PDB)		F61 Y67 W87 D120 H196 C221 R228 N233 H263
Binding residue
(residue number reindexed from 1)		F31 Y36 W56 D87 H148 C167 R174 N179 H209
Annotation score1
Binding affinityMOAD: ic50=0.23uM
Enzymatic activity
Catalytic site (original residue number in PDB) H116 H118 D120 H196 C221 Y224 N233 H263
Catalytic site (residue number reindexed from 1) H83 H85 D87 H148 C167 Y170 N179 H209
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links