Structure of PDB 3opr Chain A Binding Site BS01

Receptor Information
>3opr Chain A (length=258) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVV
LCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAA
AITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDHALPGDARDTTT
PASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIA
DKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGA
ALIEHWQR
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 chain3opr Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3opr Ligand-dependent disorder of the Omega loop observed in extended-spectrum SHV-type beta-lactamase.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		V224 P226 I246 A248 V261 A284 E288
Binding residue
(residue number reindexed from 1)		V192 P194 I213 A215 V227 A250 E254
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 K234 A237
Catalytic site (residue number reindexed from 1) S45 K48 S105 K202 A205
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase 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:3opr, PDBe:3opr, PDBj:3opr
PDBsum3opr
PubMed21357298
UniProtP0AD64|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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