Structure of PDB 1khr Chain A Binding Site BS01

Receptor Information
>1khr Chain A (length=206) Species: 1352 (Enterococcus faecium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGPNPMKMYPIEGNKSVQFIKPILEKLENVEVGEYSYYDSKNGETFDKQI
LYHYPILNDKLKIGKFCSIGPGVTIIMNGANHRMDGSTYPFNLFGNGWEK
HMPKLDQLPIKGDTIIGNDVWIGKDVVIMPGVKIGDGAIVAANSVVVKDI
APYMLAGGNPANEIKQRFDQDTINQLLDIKWWNWPIDIINENIDKILDNS
IIREVI
Ligand information
Ligand IDVIR
InChIInChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1
InChIKeyDAIKHDNSXMZDCU-FQTGFAPKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C
CACTVS 3.341CC(C)[CH]1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n3
CACTVS 3.341CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O)\C=C(C)\C=C\CNC(=O)\C=C\[C@H]1C)n3
OpenEye OEToolkits 1.5.0C[C@@H]1\C=C\C(=O)NC\C=C\C(=C\[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)\C
ACDLabs 10.04O=C2N1C(=CCC1)C(=O)OC(C(C=CC(=O)NCC=CC(=CC(O)CC(=O)Cc3nc2co3)C)C)C(C)C
FormulaC28 H35 N3 O7
NameVIRGINIAMYCIN M1
ChEMBLCHEMBL1236670
DrugBankDB01669
ZINC
PDB chain1khr Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1khr Crystal structure of Vat(D): an acetyltransferase that inactivates streptogramin group A antibiotics.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y37 D39
Binding residue
(residue number reindexed from 1)		Y37 D39
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0046677 response to antibiotic

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Molecular Function
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Biological Process
External links
PDB RCSB:1khr, PDBe:1khr, PDBj:1khr
PDBsum1khr
PubMed11841212
UniProtP50870|VATD_ENTFC Streptogramin A acetyltransferase (Gene Name=vatD)

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