Structure of PDB 1rcj Chain A Binding Site BS01

Receptor Information
>1rcj Chain A (length=265) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVV
LCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAA
AITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWATELNEALPG
DARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVL
PAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQ
QIAGIGAALIEHWQR
Ligand information
Ligand IDMA4
InChIInChI=1S/C24H44O11/c25-12-15-17(27)18(28)20(30)24(33-15)35-22-16(13-26)34-23(21(31)19(22)29)32-11-7-2-1-4-8-14-9-5-3-6-10-14/h14-31H,1-13H2/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyWUCWJXGMSXTDAV-QKMCSOCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04O(CCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
OpenEye OEToolkits 1.5.0C1CCC(CC1)CCCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
OpenEye OEToolkits 1.5.0C1CCC(CC1)CCCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
CACTVS 3.341OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
FormulaC24 H44 O11
NameCYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE
ChEMBL
DrugBankDB03472
ZINCZINC000016051503
PDB chain1rcj Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1rcj Tazobactam Forms a Stoichiometric trans-Enamine Intermediate in the E166A Variant of SHV-1 beta-Lactamase: 1.63 A Crystal Structure
Resolution1.63 Å
Binding residue
(original residue number in PDB)		V224 A248 V261 A280 A284 E288
Binding residue
(residue number reindexed from 1)		V199 A222 V234 A253 A257 E261
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 A166 K234 A237
Catalytic site (residue number reindexed from 1) S45 K48 S105 A141 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

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Molecular Function
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Biological Process
External links
PDB RCSB:1rcj, PDBe:1rcj, PDBj:1rcj
PDBsum1rcj
PubMed14744126
UniProtP0AD64|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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