Structure of PDB 6hxs Chain A Binding Site BS01

Receptor Information
>6hxs Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMGWAAAREAAGRDMLAADLRCSLFASALQSYKRDSVLRPFPASYARGDC
KDFEALLADASKLPNLKELLQSSGDNHKRAWDLVSWILSSKVLTIHSAGK
AEFEKIQKLTGAPHTPVPAPDFLFEIEYFDPANAKFYETKGERDLIYAFH
GSRLENFHSIIHNGLHCHLNKTSLFGEGTYLTSDLSLALIYSPHGHGWQH
SLLGPILSCVAVCEVIDHPDVKCIPPKYFVVTNNQLLRVKYLLVYSQK
Ligand information
Ligand IDCNA
InChIInChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1
InChIKeyDGPLSUKWXXSBCU-VGXGLJSLSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)c1ccc[n+](c1)C2CC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
OpenEye OEToolkits 1.7.6c1cc(c[n+](c1)[C@@H]2C[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(=O)N
CACTVS 3.370NC(=O)c1ccc[n+](c1)[CH]2C[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.6c1cc(c[n+](c1)C2CC(C(C2O)O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C(=O)N
CACTVS 3.370NC(=O)c1ccc[n+](c1)[C@@H]2C[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
FormulaC22 H30 N7 O13 P2
NameCARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL5220997
DrugBankDB02498
ZINCZINC000024666703
PDB chain6hxs 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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PDB6hxs Human PARP16 (ARTD15) IN COMPLEX WITH CARBA-NAD
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H152 G153 S154 N158 S161 I162 L167 H168 H170 F177 Y182 Y193 Y254
Binding residue
(residue number reindexed from 1)		H150 G151 S152 N156 S159 I160 L165 H166 H168 F175 Y180 Y191 Y228
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.2.-
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:6hxs, PDBe:6hxs, PDBj:6hxs
PDBsum6hxs
PubMed
UniProtQ8N5Y8|PAR16_HUMAN Protein mono-ADP-ribosyltransferase PARP16 (Gene Name=PARP16)

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