Structure of PDB 8w9i Chain B Binding Site BS01

Receptor Information

>8w9i Chain B (length=564) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HMRTSQYLLPADAVVISHQLLLRAGMIRRLASGLYTWLPMGLRVLRKVET
IVREEMNAAGALEVLMPAVQPAELWQESGRWEQYGPELLRLKDRHEREFC
VGPTHEEVITDLARNELNSYKQLPINFYQIQTKFRDEIRPRFGLMRGREF
IMKDAYSFHLSQDSLQQTYDGMYQAYSKIFSRLGLDFRPVQADNGSIGGS
GSHEFHVLANSGEDDIVFSDSSDYAANIEKAEAVPRESARGSATEDMRLV
DTPNTKTIAALVDGFQLPIEKTIKTLVVHGAEEGTLVALIVRGDHELNEI
KAANQPLVASPLVFASEAEIRAAIGAGPGSLGPVNLPIACIVDRSVALMS
DFAAGANIEDKHYFGVNWERDLPLPEVADLRNVVEGDPSPDGKGTLVIKR
GIEVGHIFQLGTKYSEAMKLSVLSEQGKPVNLIMGCYGIGVSRVVAAAIE
QNHDERGILWPSALAPFQIALVPLKYETESVKQATDKLYAELTAAGFEVL
LDDRDKKTSPGVKFADMELIGIPHRIVISDRGLSEGVLEYKGRRDSESQN
LPIGELMSFITEKL

Ligand information

Ligand ID

W2H

InChI

InChI=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

InChIKey

JRXNDYWEXINZFU-MRXNPFEDSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)NC(=O)C2CCCN2)c3ccc4c(c3)ncnc4N
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)NC(=O)[C@@H]2CCCN2)c3ccc4c(c3)ncnc4N
CACTVS 3.385	Nc1ncnc2cc(ccc12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@H]4CCCN4
CACTVS 3.385	Nc1ncnc2cc(ccc12)c3cccc(c3)[S](=O)(=O)NC(=O)[CH]4CCCN4

Formula

C19 H19 N5 O3 S

Name

(2~{S})-~{N}-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide

ChEMBL

DrugBank

ZINC

PDB chain

8w9i Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8w9i Structure-Guided Fluorine Scanning Accelerates the Discovery of Potent and Selective Inhibitors Against Bacterial Prolyl-tRNA Synthetase
Resolution	2.45 Å
Binding residue (original residue number in PDB)	T109 E111 R140 M150 G152 F155 M157 D159 Y161 F413 C441 Y442 G443 R448
Binding residue (residue number reindexed from 1)	T104 E106 R135 M145 G147 F150 M152 D154 Y156 F408 C436 Y437 G438 R443
Annotation score	1

External links

PDB	RCSB:8w9i, PDBe:8w9i, PDBj:8w9i
PDBsum	8w9i
PubMed
UniProt	Q9I502\|SYP_PSEAE Proline--tRNA ligase (Gene Name=proS)

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