Structure of PDB 2pu2 Chain B Binding Site BS01

Receptor Information
>2pu2 Chain B (length=358) Species: 562 (Escherichia coli) [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 IDDK2
InChIInChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1
InChIKeyQISJEFYTLZTWIQ-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)[C@@H](Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(O)=O
CACTVS 3.341OC(=O)[CH](Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@H](C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O
ACDLabs 10.04O=C(O)C(N2C(=O)c1cc(ccc1C2=O)C(=O)O)Cc3ccc(O)cc3
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O
FormulaC18 H13 N O7
Name2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID
ChEMBLCHEMBL264702
DrugBankDB07663
ZINC
PDB chain2pu2 Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pu2 Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		S64 L119 Y150 N152 V211 Y221 G317 A318 T319
Binding residue
(residue number reindexed from 1)		S61 L116 Y147 N149 V208 Y218 G314 A315 T316
Annotation score1
Binding affinityMOAD: Ki=37uM
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
View graph for
Cellular Component
External links
PDB RCSB:2pu2, PDBe:2pu2, PDBj:2pu2
PDBsum2pu2
PubMed18333608
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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