Structure of PDB 3ubb Chain A Binding Site BS01

Receptor Information
>3ubb Chain A (length=179) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAGPVTWVMMIACVVVFIAMQILGDQEVMLWLAWPFDPTLKFEFWRYFTH
ALMHFSLMHILFNLLWWWYLGGAVEKRLGSGKLIVITLISALLSGYVQQK
FSGPWFGGLSGVVYALMGYVWLRGERDPQSGIYLQRGLIIFALIWIVAGW
FDLFGMSMANGAHIAGLAVGLAMAFVDSL
Ligand information
Ligand ID3UB
InChIInChI=1S/C13H20NO5P/c1-10(2)19-20(16,17)11(3)14-13(15)18-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyDRLKMEFBZYZZJV-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)OP(=O)(C(C)NC(=O)OCc1ccccc1)O
CACTVS 3.370CC(C)O[P](O)(=O)[C@H](C)NC(=O)OCc1ccccc1
ACDLabs 12.01O=P(OC(C)C)(O)C(NC(=O)OCc1ccccc1)C
OpenEye OEToolkits 1.7.2C[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)OC(C)C
CACTVS 3.370CC(C)O[P](O)(=O)[CH](C)NC(=O)OCc1ccccc1
FormulaC13 H20 N O5 P
Namepropan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate
ChEMBL
DrugBank
ZINC
PDB chain3ubb Chain A Residue 301 [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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PDB3ubb Conformational Change in Rhomboid Protease GlpG Induced by Inhibitor Binding to Its S' Subsites.
Resolution2.601 Å
Binding residue
(original residue number in PDB)		M149 H150 F153 G198 G199 S201 F245 H254
Binding residue
(residue number reindexed from 1)		M58 H59 F62 G107 G108 S110 F154 H163
Annotation score1
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:3ubb, PDBe:3ubb, PDBj:3ubb
PDBsum3ubb
PubMed22515733
UniProtP09391|GLPG_ECOLI Rhomboid protease GlpG (Gene Name=glpG)

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