Structure of PDB 2hds Chain A Binding Site BS04

Receptor Information
>2hds Chain A (length=358) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQP
VTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNG
ITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANS
SIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGY
REGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQ
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITP
PTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAA
WQILNALQ
Ligand information
Ligand ID4MB
InChIInChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKeySROHFTOYGFCJAF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc(cc1)C(=O)O
CACTVS 3.341C[S](=O)(=O)Nc1ccc(cc1)C(O)=O
ACDLabs 10.04O=S(=O)(Nc1ccc(cc1)C(=O)O)C
FormulaC8 H9 N O4 S
Name4-[(METHYLSULFONYL)AMINO]BENZOIC ACID
ChEMBLCHEMBL339996
DrugBankDB07114
ZINCZINC000000340465
PDB chain2hds Chain A Residue 1603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hds Deconstructing fragment-based inhibitor discovery
Resolution1.16 Å
Binding residue
(original residue number in PDB)		L107 H108 W260 I301 T302 P304
Binding residue
(residue number reindexed from 1)		L104 H105 W257 I298 T299 P301
Annotation score1
Binding affinityMOAD: Ki=10mM
PDBbind-CN: -logKd/Ki=2.00,Ki=10mM
BindingDB: Ki=10000000nM
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y112 A114 V121 Y150 G156 E272 K315 A318
Catalytic site (residue number reindexed from 1) S61 K64 Y109 A111 V118 Y147 G153 E269 K312 A315
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:0046677 response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2hds, PDBe:2hds, PDBj:2hds
PDBsum2hds
PubMed17072304
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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