Structure of PDB 1mrl Chain B Binding Site BS02

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 B Residue 301 [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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PDB1mrl Structural Basis of Synercid (Quinupristin-Dalfopristin) Resistance in Gram-positive Bacterial Pathogens
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N81 H82 L93 M102 L108
Binding residue
(residue number reindexed from 1)		N81 H82 L93 M102 L108
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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