Structure of PDB 6v3t Chain D Binding Site BS01

Receptor Information
>6v3t Chain D (length=213) Species: 7070 (Tribolium castaneum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEYGPIPSSKFTDVIHHLRHNFPDEPLNASVGLCVHGKPCELLEHHDLQT
LEDGLSIMAVESTTGEIAGVALNGIARRGDVEKALEEMKSIDNIKYQRIF
GLLNNVNKSIDLFTKYNVDKIFELRILSVDSRFRGRGIAKELFLRSELIA
EEHGFKLVKVDATSLFTQRAAECLGFITEKCVTYGDFKDENGRKIYDTKS
PHDYYKVMTKVVS
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 chain6v3t Chain D 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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PDB6v3t Characterization of ArylalkylamineN-Acyltransferase fromTribolium castaneum: An Investigation into a Potential Next-Generation Insecticide Target.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		E25 R125 L127 V129 R134 G135 G137 A139 K140 D161 T163 F166 R169
Binding residue
(residue number reindexed from 1)		E25 R125 L127 V129 R134 G135 G137 A139 K140 D161 T163 F166 R169
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008080 N-acetyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:6v3t, PDBe:6v3t, PDBj:6v3t
PDBsum6v3t
PubMed31967772
UniProtD2A2Z2

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