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Receptor Information

>8ixx Chain A (length=262) Species: 630 (Yersinia enterocolitica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PASVDKQLAELERNANGRLGVAMINTGNGTKILYRAAQRFPFCSTFKFML
AAAVLDQSQSQPNLLNKHINYHESDLLSYAPITRKNLAHGMTVSELCAAT
IQYSDNTAANLLIKELGGLAAVNQFARSIGDQMFRLDRWEPDLNTARPND
PRDTTTPAAMAASMNKLVLGDALRPAQRSQLAVWLKGNTTGDATIRAGAP
TDWIVGDKTGSGDYGTTNDIAVLWPTKGAPIVLVVYFTQREKDAKPRRDV
LASVTKIILSQI

Ligand ID

1RG

InChI

InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1

InChIKey

PGRRQYXTRXQDDJ-SKHPLXCOSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3
OpenEye OEToolkits 1.7.6	C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@H](C=O)[C@@H](C)O
OpenEye OEToolkits 1.7.6	CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C=O)C(C)O
CACTVS 3.370	C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O
CACTVS 3.370	C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O

Formula

C22 H27 N3 O7 S

Name

(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid;
ERTAPENEM, bound form PRE-ISOMERIZED

PDB chain

8ixx 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	8ixx Crystal structure of Class A beta-lactamase BlaA WT - complex with Ertapenem
Resolution	1.7 Å
Binding residue (original residue number in PDB)	S75 S109 Y110 S135 N137 N175 T240 G241 S242
Binding residue (residue number reindexed from 1)	S44 S78 Y79 S104 N106 N144 T209 G210 S211
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:8ixx, PDBe:8ixx, PDBj:8ixx
PDBsum	8ixx
PubMed
UniProt	Q01166\|BLAC_YEREN Beta-lactamase (Gene Name=blaA)

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Structure of PDB 8ixx Chain A Binding Site BS01