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Receptor Information

>3mkf 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 ID

MA4

InChI

InChI=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

InChIKey

WUCWJXGMSXTDAV-QKMCSOCLSA-N

SMILES

Software	SMILES
CACTVS 3.341	OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	O(CCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
OpenEye OEToolkits 1.5.0	C1CCC(CC1)CCCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
OpenEye OEToolkits 1.5.0	C1CCC(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 3.341	OC[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

Formula

C24 H44 O11

Name

CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE

PDB chain

3mkf Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3mkf Novel Insights into the Mode of Inhibition of Class A SHV-1 {beta}-Lactamases Revealed by Boronic Acid Transition State Inhibitors.
Resolution	1.33 Å
Binding residue (original residue number in PDB)	V224 P226 I231 I246 L250 V261 I263 A280 A284
Binding residue (residue number reindexed from 1)	V199 P201 I206 I220 L224 V234 I236 A253 A257
Annotation score	1

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.

	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

PDB	RCSB:3mkf, PDBe:3mkf, PDBj:3mkf
PDBsum	3mkf
PubMed	21041505
UniProt	P0AD64\|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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Structure of PDB 3mkf Chain A Binding Site BS02