Structure of PDB 6mn0 Chain D Binding Site BS01

Receptor Information
>6mn0 Chain D (length=260) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRVSTRSSLAEDLRAIGLADGDAVLVHAALRKVGKIVGGPDDILDAMRDV
IGPAGTVLGYADWQLEDEIRDDPAMREHIPAFDPLRSRSIRDNGFWPELI
RTTPGALRSASPGASMAAIGGEAEWFTADHALDYGYGPRSPLGKLVEAKG
KVLMLGAPLDTMTLLAHAEHLADFPNKRILRYEAPILVDGEKVWRWFEEF
DTSDPPDGLADDYFAGIVEEFLATGRGKRGKIGEASSVLVPADEIVAFAV
DWLERWGRTA
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain6mn0 Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mn0 Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H29 A30 A31 L32 R33 P42 N95 G96 F97 P160 T163 T165
Binding residue
(residue number reindexed from 1)		H27 A28 A29 L30 R31 P40 N93 G94 F95 P158 T161 T163
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.81: aminoglycoside N(3)-acetyltransferase.
Gene Ontology
Molecular Function
GO:0008080 N-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0046353 aminoglycoside 3-N-acetyltransferase activity
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6mn0, PDBe:6mn0, PDBj:6mn0
PDBsum6mn0
PubMed35338238
UniProtA0A059X981

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