Structure of PDB 8oot Chain J Binding Site BS01

Receptor Information
>8oot Chain J (length=447) Species: 209285 (Thermochaetoides thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPWKRLPPPTVYPVKEARFEKYIPPQLDGRERALAQPPGQVAIVIDNGSH
SVRAGWNFEDKPRLAIPPIMSKYRDRKMGKTFSFAGSDCYAARSHIRNAF
EAGTGIVSNWDVMEHVLDYVFVKLGMNEDMPIVMTEAVANLPYSRKSMSE
IIFECYGAPSLVYGIDSLFSFRHNQGQTGLVVSSSYSATHVIPVYNRKAL
LSQAIRLNWGGWHMAEYMLKLLKLKYYTGFPGKLNSSQTEHMVRDFCYVS
LDYDRELAGYLDWTGLEDRERIVQYPYTEEQRDWSKSLLHAFRYGPRPFD
PSSQAETHRVHLNVERIRVPEVLFQPAAIAGVDQAGLVEIAGDILCQRLP
SLPGIQDAPDAFLRDVFLTGGNTLFQNFDERLRQGLMALLPVGAPLRVRR
AQDAILDAWRGAAGWACTEEAKAAWITREEYLEKGGEYIKEHDLGNA
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 chain8oot 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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PDB8oot Hexasome-INO80 complex reveals structural basis of noncanonical nucleosome remodeling.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		G64 S65 H66 R69 S209 Y210 S211 G235 E264 R268 G691 L694
Binding residue
(residue number reindexed from 1)		G48 S49 H50 R53 S185 Y186 S187 G211 E240 R244 G371 L374
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links