Structure of PDB 3gsg Chain B Binding Site BS01

Receptor Information
>3gsg Chain B (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 IDGF1
InChIInChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1
InChIKeyREFMTLIXGKZVDF-VRGHQRLXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N2C(=O)C3C1CCC(C1)C3C2=O)C
OpenEye OEToolkits 1.5.0CC(C(=O)O)N1C(=O)C2C3CCC(C3)C2C1=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
CACTVS 3.341C[CH](N1C(=O)[CH]2[CH]3CC[CH](C3)[CH]2C1=O)C(O)=O
CACTVS 3.341C[C@H](N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)C(O)=O
FormulaC12 H15 N O4
Name(2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid
ChEMBL
DrugBankDB07823
ZINCZINC000002317458
PDB chain3gsg Chain B Residue 365 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gsg Docking for fragment inhibitors of AmpC beta-lactamase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S64 Q120 N152 Y221 A318
Binding residue
(residue number reindexed from 1)		S61 Q117 N149 Y218 A315
Annotation score1
Binding affinityMOAD: Ki=2mM
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:3gsg, PDBe:3gsg, PDBj:3gsg
PDBsum3gsg
PubMed19416920
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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