Structure of PDB 3n0m Chain B Binding Site BS01

Receptor Information
>3n0m Chain B (length=264) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNDIVASTQLPNTIKTITNDLRKLGLKKGMTVIVHSSLSSIGWISGGAVA
VVEALMEVITEEGTIIMPTQSSDLSDPKHWSRPPVPEEWWQIIRDNVPAF
EPHITPTRAMGKVVECFRTYPNVVRSNHPLGSFAAWGRHAEEITVNQSLS
MSLGEESPLRKIYDLDGYILLIGVGYDSNTSVGLSEVRSGACELIKVGAP
IIENGERVWKEFVDMDYDSDKFVEIGVEFEQKGTVTMGKIGNAKCRLMKQ
RDIVDFGTEWFRKK
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 chain3n0m Chain B Residue 266 [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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PDB3n0m Structural Analysis of a Putative Aminoglycoside N-Acetyltransferase from Bacillus anthracis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M1 H35 S37 L38 S39 I44 G47 M110 G111 K112 V174 S178 T180
Binding residue
(residue number reindexed from 1)		M1 H35 S37 L38 S39 I44 G47 M110 G111 K112 V174 S178 T180
Annotation score4
Binding affinityMOAD: Kd=6.1uM
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:3n0m, PDBe:3n0m, PDBj:3n0m
PDBsum3n0m
PubMed21601576
UniProtA0A3P1UCA6

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