Structure of PDB 7civ Chain A Binding Site BS01

Receptor Information
>7civ Chain A (length=215) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKPIADDIVVRQVDVGETEQLMTFLLAHYYPEEPLTAGTHPPEPEAADKE
FLLSNVPFGTCFVALHEGRIVAAVVAGPKDSHEPEHMAEEARKYAGGKWG
SILHLLSAVETATDVCRRFSVPSCLHVHALGVDPQLRGRNLGGRLMETVA
QRGRDLGHQLVSVDCTSVYAARLVQRLGYQLINTLRYVDHLDASGQQVIR
PPPPHESVQTFVLHL
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 chain7civ Chain A 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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PDB7civ Crystal Structure of Agmatine N-Acetyltransferase mutant S171A in complex with Ac-CoA
Resolution1.848 Å
Binding residue
(original residue number in PDB)		A130 L131 G132 V133 R138 G139 G143 D165 T167 Y170 R177
Binding residue
(residue number reindexed from 1)		A129 L130 G131 V132 R137 G138 G142 D164 T166 Y169 R176
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.5: arylamine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0004059 aralkylamine N-acetyltransferase activity
GO:0004060 arylamine N-acetyltransferase activity
GO:0008080 N-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:7civ, PDBe:7civ, PDBj:7civ
PDBsum7civ
PubMed
UniProtQ9W469

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