Structure of PDB 8w8j Chain B Binding Site BS01

Receptor Information
>8w8j Chain B (length=568) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMRTSQYLLSTPADAVVISHQLLLRAGMIRRLASGLYTWLPMGLRVLRKV
ETIVREEMNAAGALEVLMPAVQPAELWQESGRWEQYGPELLRLKDRHERE
FCVGPTHEEVITDLARNELNSYKQLPINFYQIQTKFRDEIRPRFGLMRGR
EFIMKDAYSFHLSQDSLQQTYDGMYQAYSKIFSRLGLDFRPVQADNGSIG
GSGSHEFHVLANSGEDDIVFSDSSDYAANIEKAEAVPRESARGSATEDMR
LVDTPNTKTIAALVDGFQLPIEKTIKTLVVHGAEEGTLVALIVRGDHELN
EIKAANQPLVASPLVFASEAEIRAAIGAGPGSLGPVNLPIACIVDRSVAL
MSDFAAGANIEDKHYFGVNWERDLPLPEVADLRNVVEGDPSPDGKGTLVI
KRGIEVGHIFQLGTKYSEAMKLSVLSEQGKPVNLIMGCYGIGVSRVVAAA
IEQNHDERGILWPSALAPFQIALVPLKYETESVKQATDKLYAELTAAGFE
VLLDDRDKKTSPGVKFADMELIGIPHRIVISDRGLSEGVLEYKGRRDSES
QNLPIGELMSFITEKLSR
Ligand information
Ligand IDW1Q
InChIInChI=1S/C19H18FN5O3S/c20-14-8-12(9-16-17(14)18(21)24-10-23-16)11-3-1-4-13(7-11)29(27,28)25-19(26)15-5-2-6-22-15/h1,3-4,7-10,15,22H,2,5-6H2,(H,25,26)(H2,21,23,24)/t15-/m1/s1
InChIKeyMYPYMHPGCIZXEW-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)NC(=O)[C@@H]2CCCN2)c3cc4c(c(c3)F)c(ncn4)N
CACTVS 3.385Nc1ncnc2cc(cc(F)c12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@@H]4CCCN4
CACTVS 3.385Nc1ncnc2cc(cc(F)c12)c3cccc(c3)[S](=O)(=O)NC(=O)[CH]4CCCN4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)NC(=O)C2CCCN2)c3cc4c(c(c3)F)c(ncn4)N
FormulaC19 H18 F N5 O3 S
Name(2~{S})-~{N}-[3-(4-azanyl-5-fluoranyl-quinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8w8j Chain B 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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PDB8w8j Structure-Guided Fluorine Scanning Accelerates the Discovery of Potent and Selective Inhibitors Against Bacterial Prolyl-tRNA Synthetase
Resolution1.807 Å
Binding residue
(original residue number in PDB)		T109 E111 R140 M150 G152 F155 M157 D159 Y161 H411 F413 C441 Y442 G443 G445 R448
Binding residue
(residue number reindexed from 1)		T106 E108 R137 M147 G149 F152 M154 D156 Y158 H408 F410 C438 Y439 G440 G442 R445
Annotation score1
External links
PDB RCSB:8w8j, PDBe:8w8j, PDBj:8w8j
PDBsum8w8j
PubMed
UniProtQ9I502|SYP_PSEAE Proline--tRNA ligase (Gene Name=proS)

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