Structure of PDB 4oqg Chain A Binding Site BS01

Receptor Information
>4oqg Chain A (length=263) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVL
LCGAVLSRIDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSA
AITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPN
DERDTTMPVAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSAL
PAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNR
QIAEIGASLIKHW
Ligand information
Ligand ID2UL
InChIInChI=1S/C17H19BN2O5/c19-15(12-6-2-1-3-7-12)16(21)20-14(18(24)25)10-11-5-4-8-13(9-11)17(22)23/h1-9,14-15,24-25H,10,19H2,(H,20,21)(H,22,23)/t14-,15+/m0/s1
InChIKeyWMZXFYUXEUIIHA-LSDHHAIUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6B(C(Cc1cccc(c1)C(=O)O)NC(=O)C(c2ccccc2)N)(O)O
OpenEye OEToolkits 1.7.6B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)[C@@H](c2ccccc2)N)(O)O
CACTVS 3.385N[C@@H](C(=O)N[C@@H](Cc1cccc(c1)C(O)=O)B(O)O)c2ccccc2
ACDLabs 12.01O=C(O)c1cccc(c1)CC(B(O)O)NC(=O)C(N)c2ccccc2
CACTVS 3.385N[CH](C(=O)N[CH](Cc1cccc(c1)C(O)=O)B(O)O)c2ccccc2
FormulaC17 H19 B N2 O5
Name3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid
ChEMBLCHEMBL2326847
DrugBank
ZINCZINC000205602656
PDB chain4oqg Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4oqg Negative Epistasis and Evolvability in TEM-1 beta-Lactamase--The Thin Line between an Enzyme's Conformational Freedom and Disorder.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M69 S70 Y105 S130 N132 E166 N170 S235 G236 A237
Binding residue
(residue number reindexed from 1)		M44 S45 Y80 S105 N107 E141 N145 S210 G211 A212
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 A237
Catalytic site (residue number reindexed from 1) S45 K48 S105 E141 K209 A212
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4oqg, PDBe:4oqg, PDBj:4oqg
PDBsum4oqg
PubMed26004540
UniProtQ79DR3

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