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Receptor Information

>7tc1 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]

LTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGF
LAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAA
AVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPG
DARNTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAV
PADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSE
AVIAAAARLALEGLG

Ligand ID

4D6

InChI

InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1

InChIKey

IOOWNWLVCOUUEX-WPRPVWTQSA-N

SMILES

Software	SMILES
CACTVS 3.385	OB1O[CH](CC[CH]1NC(=O)Cc2sccc2)CC(O)=O
CACTVS 3.385	OB1O[C@@H](CC[C@@H]1NC(=O)Cc2sccc2)CC(O)=O
OpenEye OEToolkits 1.9.2	B1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)O
OpenEye OEToolkits 1.9.2	B1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O
ACDLabs 12.01	c2ccc(CC(NC1CCC(OB1O)CC(=O)O)=O)s2

Formula

C12 H16 B N O5 S

Name

Vaborbactam;
{(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-oxaborinan-6-yl}acetic acid;
2-((3R,6S)-2-hydroxy-3-(2-(thiophen-2-yl)acetamido)-1,2-oxaborinan-6-yl)acetic acid;
2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid;
1,2-Oxaborinane-6-acetic acid, 2-hydroxy-3-((2-(2-thienyl)acetyl)amino)-, (3R,6S)-

PDB chain

7tc1 Chain A Residue 301 [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	7tc1 Structural Characterization of the D179N and D179Y Variants of KPC-2 beta-Lactamase: Omega-Loop Destabilization as a Mechanism of Resistance to Ceftazidime-Avibactam.
Resolution	1.16 Å
Binding residue (original residue number in PDB)	C69 S70 K73 W105 S130 T235 G236 T237
Binding residue (residue number reindexed from 1)	C44 S45 K48 W80 S105 T210 G211 T212
Annotation score	1

Enzyme Commision number

3.5.2.6: beta-lactamase.

	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

PDB	RCSB:7tc1, PDBe:7tc1, PDBj:7tc1
PDBsum	7tc1
PubMed	35341315
UniProt	Q9F663\|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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Structure of PDB 7tc1 Chain A Binding Site BS01