Structure of PDB 1mrl Chain B Binding Site BS01

Receptor Information
>1mrl Chain B (length=204) 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
IIRE
Ligand information
Ligand IDDOL
InChIInChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1
InChIKeySUYRLXYYZQTJHF-VMBLUXKRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@@H]([C@@H](\C=C\C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc3nc(co3)C2=O)O)/C)C)C(C)C
OpenEye OEToolkits 1.5.0CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)Cc3nc(co3)C2=O)O)C)C)C(C)C
CACTVS 3.341CCN(CC)CC[S](=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/C(=C/[C@@H](O)CC(=O)Cc3occ(n3)C2=O)C
CACTVS 3.341CCN(CC)CC[S](=O)(=O)[CH]1CCN2[CH]1C(=O)O[CH](C(C)C)[CH](C)C=CC(=O)NCC=CC(=C[CH](O)CC(=O)Cc3occ(n3)C2=O)C
ACDLabs 10.04O=S(=O)(CCN(CC)CC)C3CCN2C(=O)c1nc(oc1)CC(=O)CC(O)C=C(C=CCNC(=O)C=CC(C)C(OC(=O)C23)C(C)C)C
FormulaC34 H50 N4 O9 S
Name5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROPYL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23.2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8,14,23-TETRAONE;
DALFOPRISTIN
ChEMBLCHEMBL1200937
DrugBankDB01764
ZINCZINC000003917540
PDB chain1mrl Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mrl Structural Basis of Synercid (Quinupristin-Dalfopristin) Resistance in Gram-positive Bacterial Pathogens
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N14 Y37 D39
Binding residue
(residue number reindexed from 1)		N14 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:1mrl, PDBe:1mrl, PDBj:1mrl
PDBsum1mrl
PubMed12771141
UniProtP50870|VATD_ENTFC Streptogramin A acetyltransferase (Gene Name=vatD)

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