Structure of PDB 7nlm Chain A Binding Site BS01

Receptor Information
>7nlm Chain A (length=298) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNGSTNDSK
TTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFNLYRDWFGTSPLTHKL
YMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQN
SGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYM
DQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEV
FVDANRYYWTATSNYNSGACGVISSAQNRNYSAADVTRAFSTVGVTCP
Ligand information
Ligand IDUHE
InChIInChI=1S/C13H19NO2S/c1-9(2)8-12(17)13(15)14-10-4-6-11(16-3)7-5-10/h4-7,9,12,17H,8H2,1-3H3,(H,14,15)/t12-/m0/s1
InChIKeyHDLRYABNVVOQJO-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)Nc1ccc(cc1)OC)S
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)Nc1ccc(cc1)OC)S
CACTVS 3.385COc1ccc(NC(=O)[CH](S)CC(C)C)cc1
CACTVS 3.385COc1ccc(NC(=O)[C@@H](S)CC(C)C)cc1
FormulaC13 H19 N O2 S
Name(S)-2-mercapto-N-(4-methoxyphenyl)-4-methylpentanamide;
(2~{S})-~{N}-(4-methoxyphenyl)-4-methyl-2-sulfanyl-pentanamide
ChEMBL
DrugBank
ZINC
PDB chain7nlm Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nlm LasB, N-aryl-2-butylmercaptoacetamide inhibitor complex
Resolution1.65 Å
Binding residue
(original residue number in PDB)		V137 H140 E141 R198 H223
Binding residue
(residue number reindexed from 1)		V137 H140 E141 R198 H223
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.24.26: pseudolysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:7nlm, PDBe:7nlm, PDBj:7nlm
PDBsum7nlm
PubMed
UniProtQ02RJ6|ELAS_PSEAB Elastase (Gene Name=lasB)

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