Structure of PDB 3zot Chain A Binding Site BS01

Receptor Information
>3zot Chain A (length=178) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAGPVTWVMMIACVVVFIAMQILGDQEVMLWLAWPFDPTLKFEFWRYFTH
ALMHFSLMHILFNLLWWWYLGGAVEKRLGSGKLIVITLISALLSGYVQQK
FSGPWFGGLSGVVYALMGYVWLRGERDPQSGIYLQRGLIIFALIWIVAGW
FDLFGMANGAHIAGLAVGLAMAFVDSLN
Ligand information
Ligand IDL6C
InChIInChI=1S/C16H15NO3/c18-12-11-15(13-7-3-1-4-8-13)17-16(19)20-14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,17,19)/t15-/m1/s1
InChIKeyHHWCOMIRIZKFCW-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@@H](CC=O)NC(=O)Oc2ccccc2
CACTVS 3.385O=CC[C@@H](NC(=O)Oc1ccccc1)c2ccccc2
CACTVS 3.385O=CC[CH](NC(=O)Oc1ccccc1)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(CC=O)NC(=O)Oc2ccccc2
ACDLabs 12.01O=C(Oc1ccccc1)NC(c2ccccc2)CC=O
FormulaC16 H15 N O3
Namephenyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate
ChEMBL
DrugBank
ZINCZINC000095920823
PDB chain3zot 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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PDB3zot Structure of Rhomboid Protease in Complex with Beta-Lactam Inhibitors Defines the S2' Cavity.
Resolution2.399 Å
Binding residue
(original residue number in PDB)		M149 H150 F153 N154 W157 S201 V204 Y205 W236 H254
Binding residue
(residue number reindexed from 1)		M58 H59 F62 N63 W66 S110 V113 Y114 W145 H161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.95,IC50=1.117uM
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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Cellular Component
External links
PDB RCSB:3zot, PDBe:3zot, PDBj:3zot
PDBsum3zot
PubMed23665170
UniProtP09391|GLPG_ECOLI Rhomboid protease GlpG (Gene Name=glpG)

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