Structure of PDB 3zgp Chain A Binding Site BS01

Receptor Information
>3zgp Chain A (length=129) Species: 1352 (Enterococcus faecium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMEDTYIEVDLENQHMWYYKDGKVALETDIVSGKPTTPTPAGVFYVWNK
EEDATLKGTNDDGTPYESPVNYWMPIDWTGVGIHDSDWQPEYGGDLWKTR
GSHGCINTPPSVMKELFGMVEKGTPVLVF
Ligand information
Ligand ID1RG
InChIInChI=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
InChIKeyPGRRQYXTRXQDDJ-SKHPLXCOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3
OpenEye OEToolkits 1.7.6C[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 1.7.6CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C=O)C(C)O
CACTVS 3.370C[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 3.370C[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
FormulaC22 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
ChEMBL
DrugBank
ZINCZINC000103522323
PDB chain3zgp Chain A Residue 130 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zgp The Structure of Enterococcus Faecium L,D---Transpeptidase Acylated by Ertapenem Provides Insight Into the Inactivation Mechanism.
ResolutionN/A
Binding residue
(original residue number in PDB)		L393 T396 N397 Y403 W410 G417 V418 H440 G441 C442
Binding residue
(residue number reindexed from 1)		L56 T59 N60 Y66 W73 G80 V81 H103 G104 C105
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.12: peptidyltransferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity

View graph for
Molecular Function
External links
PDB RCSB:3zgp, PDBe:3zgp, PDBj:3zgp
PDBsum3zgp
PubMed23574509
UniProtQ3Y185

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