Structure of PDB 3zmh Chain A Binding Site BS01

Receptor Information
>3zmh Chain A (length=180) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERAGPVTWVMMIACVVVFIAMQILGDQEVMLWLAWPFDPTLKFEFWRYFT
HALMHFSLMHILFNLLWWWYLGGAVEKRLGSGKLIVITLISALLSGYVQQ
KFSGPWFGGLSGVVYALMGYVWLRGERDPQSGIYLQRGLIIFALIWIVAG
WFDLFGMSMANGAHIAGLAVGLAMAFVDSL
Ligand information
Ligand IDL62
InChIInChI=1S/C15H19NO3/c17-11-10-14(12-6-2-1-3-7-12)16-15(18)19-13-8-4-5-9-13/h1-3,6-7,11,13-14H,4-5,8-10H2,(H,16,18)/t14-/m1/s1
InChIKeyJHRUSYOIALPZLD-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=CC[C@@H](NC(=O)OC1CCCC1)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(CC=O)NC(=O)OC2CCCC2
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@@H](CC=O)NC(=O)OC2CCCC2
CACTVS 3.385O=CC[CH](NC(=O)OC1CCCC1)c2ccccc2
ACDLabs 12.01O=C(OC1CCCC1)NC(c2ccccc2)CC=O
FormulaC15 H19 N O3
Namecyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate
ChEMBL
DrugBank
ZINCZINC000095920822
PDB chain3zmh Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zmh Structure of rhomboid protease in complex with beta-lactam inhibitors defines the S2' cavity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M149 H150 F153 N154 W157 S201 V204 Y205 M208 W236 M247 H254
Binding residue
(residue number reindexed from 1)		M59 H60 F63 N64 W67 S111 V114 Y115 M118 W146 M157 H164
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.28,IC50=5.267uM
Enzymatic activity
Enzyme Commision number 3.4.21.105: rhomboid protease.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3zmh, PDBe:3zmh, PDBj:3zmh
PDBsum3zmh
PubMed23665170
UniProtP09391|GLPG_ECOLI Rhomboid protease GlpG (Gene Name=glpG)

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