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Receptor Information

>4qu3 Chain A (length=268) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SEKLTFKTDLEKLEREKAAQIGVAIVDPQGEIVAGHRMAQRFAMCSTFKF
PLAALVFERIDSGTERGDRKLSYGPDMIVEWSPATERFLASGHMTVLEAA
QAAVQLSDNGATNLLLREIGGPAAMTQYFRKIGDSVSRLDRKEPEMNDNT
PGDLRDTTTPIAMARTVAKVLYGGALTSTSTHTIERWLIGNQTGDATLRA
GFPKDWVVGEKTGTCANGGRNDIGFFKAQERDYAVAVYTTAPKLSAVERD
ELVASVGQVITQLILSTD

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

4qu3 Chain A Residue 501 [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	4qu3 Kinetic and Structural Requirements for Carbapenemase Activity in GES-Type beta-Lactamases.
Resolution	1.402 Å
Binding residue (original residue number in PDB)	S64 K67 W99 S125 N127 E161 N165 T211 T230 G231 T232
Binding residue (residue number reindexed from 1)	S46 K49 W81 S107 N109 E143 N147 T193 T212 G213 T214
Annotation score	1

Catalytic site (original residue number in PDB)	S64 K67 S125 E161 K229 T232
Catalytic site (residue number reindexed from 1)	S46 K49 S107 E143 K211 T214
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:4qu3, PDBe:4qu3, PDBj:4qu3
PDBsum	4qu3
PubMed	25485972
UniProt	Q93F76\|BLAG2_PSEAI Beta-lactamase GES-2 (Gene Name=blaGES-2)

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Structure of PDB 4qu3 Chain A Binding Site BS01