Structure of PDB 8av6 Chain J Binding Site BS02

Receptor Information
>8av6 Chain J (length=647) Species: 209285 (Thermochaetoides thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDEPWKRLPPPTVYPVKEARFEKYIPPQLDGRERALAQPPGQVAIVIDNG
SHSVRAGWNFEDKPRLAIPPIMSKYRDRKMGKTFSFAGSDCYAARSHIRN
AFEAGTGIVSNWDVMEHVLDYVFVKLGMNEDMPIVMTEAVANLPYSRKSM
SEIIFECYGAPSLVYGIDSLFSFRHNQGQTGLVVSSSYSATHVIPVYNRK
ALLSQAIRLNWGGWHMAEYMLKLLKLKYYTGFPGKLNSSQTEHMVRDFCY
VSLDYDRELAGYLDWTGLEDRERIVQYPEEELARIAERKKESGRRLQEQA
AKMRLERLMKKEQELEYYKDIQRRMQGESKKEIKRLLDEAELKDEAALER
VIRDLERSIKRARQQRLLKSNWEARQRAKAEKEAEKARLAEEARLDEERR
KNDLEGWLEEKRQLRLAKLNQLKERERLKADLGNRKSLASQIRMKNIANL
ALEAAIRSLENDLLRYDKTFSYDMTLDAQRDWSKSLLHAFRYGPRPFDPS
SQAETHRVHLNVERIRVPEVLFQPAAIAGVDQAGLVEIAGDILCQRLPSL
PGIQDAPDAFLRDVFLTGGNTLFQNFDERLRQGLMALLPVGAPLRVRRAQ
DAILDAWRGAAGWACTEEAKAAWITREEYLEKGGEYIKEHDLGNAFA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8av6 Chain J Residue 801 [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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PDB8av6 Structural mechanism of extranucleosomal DNA readout by the INO80 complex.
Resolution4.68 Å
Binding residue
(original residue number in PDB)		G64 S65 H66 S209 Y210 R268 G691 L694 F695
Binding residue
(residue number reindexed from 1)		G50 S51 H52 S187 Y188 R246 G569 L572 F573
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links