Structure of PDB 6hoz Chain B Binding Site BS04

Receptor Information
>6hoz Chain B (length=328) Species: 7897 (Latimeria chalumnae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVSLAQVRGALCGALLGDCMGAEFEGSDAVELPDVLEFVRLLEKEKKAGT
LFYTDDTAMTRAVIQSLIAKPDFDEVDMAKRFAEEYKKEPTRGYGAGVVQ
VFKKLLSPKYSDVFQPAREQFDGKGSYGNGGAMRVASIALAYPNIQDVIK
FARRSAQLTHASPLGYNGAILQALAVHFALQGELKRDTFLEQLIGEMERI
EGKLPFCSRLKKIKEFLASSNVPKADIVDELGHGIAALESVPTAIYSFLH
CMESDPDIPDLYNNLQRTIIYSISLGGDTDTIATMAGAIAGAYYGMDQVT
PSWKRSCEAIVETEESAVKLYELYCKQL
Ligand information
Ligand IDR7I
InChIInChI=1S/C15H22N4O15P2/c20-8-5(32-14(10(8)22)19-4-18-7-12(19)16-3-17-13(7)24)1-30-35(26,27)34-36(28,29)31-2-6-9(21)11(23)15(25)33-6/h3-6,8-11,14-15,20-23,25H,1-2H2,(H,26,27)(H,28,29)(H,16,17,24)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1
InChIKeyGKBLKKRZILWFNP-ZQSHOCFMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC=Nc34)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N=CNC2=O
CACTVS 3.385O[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC=Nc34)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)N=CNC2=O
FormulaC15 H22 N4 O15 P2
Nameinosine diphosphate ribose
ChEMBL
DrugBank
ZINCZINC000299847078
PDB chain6hoz Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hoz (ADP-ribosyl)hydrolases: Structural Basis for Differential Substrate Recognition and Inhibition.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		E33 D63 D64 G103 G105 V106 F129 S134 Y135 G136 N137 G138 H168 I260 D303 D305 T306
Binding residue
(residue number reindexed from 1)		E25 D55 D56 G95 G97 V98 F121 S126 Y127 G128 N129 G130 H160 I235 D278 D280 T281
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.143: poly(ADP-ribose) glycohydrolase.
3.2.2.-
3.5.1.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004649 poly(ADP-ribose) glycohydrolase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0006281 DNA repair
GO:0060546 negative regulation of necroptotic process
GO:0140290 peptidyl-serine ADP-deribosylation
Cellular Component
GO:0005634 nucleus
GO:0005694 chromosome
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hoz, PDBe:6hoz, PDBj:6hoz
PDBsum6hoz
PubMed30472116
UniProtH3BCW1|ADPRS_LATCH ADP-ribosylhydrolase ARH3 (Gene Name=adprs)

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