Structure of PDB 2h5s Chain A Binding Site BS02

Receptor Information
>2h5s 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
AITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPG
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 chain2h5s 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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PDB2h5s Rational Design of a beta-Lactamase Inhibitor Achieved via Stabilization of the trans-Enamine Intermediate: 1.28 A Crystal Structure of wt SHV-1 Complex with a Penam Sulfone.
Resolution1.28 Å
Binding residue
(original residue number in PDB)		V224 I246 A248 V261 A280 A284 E288
Binding residue
(residue number reindexed from 1)		V199 I220 A222 V234 A253 A257 E261
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 A237
Catalytic site (residue number reindexed from 1) S45 K48 S105 E141 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2h5s, PDBe:2h5s, PDBj:2h5s
PDBsum2h5s
PubMed17017804
UniProtP0AD64|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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