Structure of PDB 8w9i Chain A Binding Site BS01

Receptor Information
>8w9i Chain A (length=572) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMRTSQYLLSTLKETPADAVVISHQLLLRAGMIRRLASGLYTWLPMGLR
VLRKVETIVREEMNAAGALEVLMPAVQPAELWQESGRWEQYGPELLRLKD
RHEREFCVGPTHEEVITDLARNELNSYKQLPINFYQIQTKFRDEIRPRFG
LMRGREFIMKDAYSFHLSQDSLQQTYDGMYQAYSKIFSRLGLDFRPVQAD
NGSIGGSGSHEFHVLANSGEDDIVFSDSSDYAANIEKAEAVPRESARGSA
TEDMRLVDTPNTKTIAALVDGFQLPIEKTIKTLVVHGAEEGTLVALIVRG
DHELNEIKAANQPLVASPLVFASEAEIRAAIGAGPGSLGPVNLPIACIVD
RSVALMSDFAAGANIEDKHYFGVNWERDLPLPEVADLRNVVEGDPSPDGK
GTLVIKRGIEVGHIFQLGTKYSEAMKLSVLSEQGKPVNLIMGCYGIGVSR
VVAAAIEQNHDERGILWPSALAPFQIALVPLKYETESVKQATDKLYAELT
AAGFEVLLDDRDKKTSPGVKFADMELIGIPHRIVISDRGLSEGVLEYKGR
RDSESQNLPIGELMSFITEKLS
Ligand information
Ligand IDW2H
InChIInChI=1S/C19H19N5O3S/c20-18-15-7-6-13(10-17(15)22-11-23-18)12-3-1-4-14(9-12)28(26,27)24-19(25)16-5-2-8-21-16/h1,3-4,6-7,9-11,16,21H,2,5,8H2,(H,24,25)(H2,20,22,23)/t16-/m1/s1
InChIKeyJRXNDYWEXINZFU-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)NC(=O)C2CCCN2)c3ccc4c(c3)ncnc4N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)NC(=O)[C@@H]2CCCN2)c3ccc4c(c3)ncnc4N
CACTVS 3.385Nc1ncnc2cc(ccc12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@H]4CCCN4
CACTVS 3.385Nc1ncnc2cc(ccc12)c3cccc(c3)[S](=O)(=O)NC(=O)[CH]4CCCN4
FormulaC19 H19 N5 O3 S
Name(2~{S})-~{N}-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8w9i Chain A Residue 601 [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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PDB8w9i Structure-Guided Fluorine Scanning Accelerates the Discovery of Potent and Selective Inhibitors Against Bacterial Prolyl-tRNA Synthetase
Resolution2.45 Å
Binding residue
(original residue number in PDB)		T109 E111 R140 M150 G152 F155 M157 D159 Y161 F413 Y442 G443 R448
Binding residue
(residue number reindexed from 1)		T111 E113 R142 M152 G154 F157 M159 D161 Y163 F415 Y444 G445 R450
Annotation score1
External links
PDB RCSB:8w9i, PDBe:8w9i, PDBj:8w9i
PDBsum8w9i
PubMed
UniProtQ9I502|SYP_PSEAE Proline--tRNA ligase (Gene Name=proS)

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