Structure of PDB 9d9k Chain A Binding Site BS01

Receptor Information
>9d9k Chain A (length=305) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRRIHFVGIGGAGMCGIAEVLLNLGYEVSGSDLKASAVTERLEKFGAQIF
IGHQAENADGADVLVVSSAINRANPEVASALERRIPVVPRAEMLAELMRY
RHGIAVAGTHGKTTTTSLIASVFAAGGLDPTFVIGGRLNAAGTNAQLGAS
RYLVAEADESDASFLHLQPMVAVVTNIDADHMATYGGDFNKLKKTFVEFL
HNLPFYGLAVMCVDDPVVREILPQIARPTVTYGLSEDADVRAINIRQEGM
RTWFTVLRPEREPLDVSVNMPGLHNVLNSLATIVIATDEGISDEAIVQGL
SGFQG
Ligand information
Ligand IDA1A23
InChIInChI=1S/C15H14N4O2S2/c1-7-8(2)23-14-11(7)12(16)18-10(19-14)6-22-13-9(15(20)21)4-3-5-17-13/h3-5H,6H2,1-2H3,(H,20,21)(H2,16,18,19)
InChIKeyKJEORLGJPGWLTQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 14.52O=C(O)c1cccnc1SCc1nc(N)c2c(n1)sc(C)c2C
OpenEye OEToolkits 2.0.7Cc1c(sc2c1c(nc(n2)CSc3c(cccn3)C(=O)O)N)C
CACTVS 3.385Cc1sc2nc(CSc3ncccc3C(O)=O)nc(N)c2c1C
FormulaC15 H14 N4 O2 S2
Name2-{[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain9d9k Chain A Residue 413 [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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PDB9d9k Crystal structure of MurC from Pseudomonas aeruginosa in complex with inhibitor M17
Resolution2.63 Å
Binding residue
(original residue number in PDB)		H117 N183 D222 L284
Binding residue
(residue number reindexed from 1)		H110 N176 D215 L277
Annotation score1
External links
PDB RCSB:9d9k, PDBe:9d9k, PDBj:9d9k
PDBsum9d9k
PubMed
UniProtQ9HW02|MURC_PSEAE UDP-N-acetylmuramate--L-alanine ligase (Gene Name=murC)

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