Structure of PDB 3gr2 Chain A Binding Site BS01

Receptor Information
>3gr2 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 IDGF4
InChIInChI=1S/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)
InChIKeyWAVWUEFMWJZZFB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC1=C(C)NN(C1=O)c2[nH]nnn2
ACDLabs 10.04O=C2C(=C(NN2c1nnnn1)C)CC
OpenEye OEToolkits 1.5.0CCC1=C(NN(C1=O)c2[nH]nnn2)C
FormulaC7 H10 N6 O
Name4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one
ChEMBLCHEMBL1213368
DrugBankDB07824
ZINCZINC000004784270
PDB chain3gr2 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gr2 Docking for fragment inhibitors of AmpC beta-lactamase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N152 V211 S212 Y221 T319 G320
Binding residue
(residue number reindexed from 1)		N149 V208 S209 Y218 T316 G317
Annotation score1
Binding affinityMOAD: Ki=3mM
PDBbind-CN: -logKd/Ki=2.52,Ki=3mM
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:3gr2, PDBe:3gr2, PDBj:3gr2
PDBsum3gr2
PubMed19416920
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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