Structure of PDB 6mw7 Chain A Binding Site BS01

Receptor Information
>6mw7 Chain A (length=514) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRTVYLFDRREKESELGDRPLQVGERSDYAGFRACVCQTLGISPEEKFVI
TTTSRKEITCDNFDETVKDGVTLYLLQSVNQLLLTATKERIDFLPHYDTL
VKSGMYEYYASEGQNPLPFALAALIDNSLSATSRNIGVRRIQIKLLFDET
QGKPAVAVIDNGRGMTSKQLNNWAVYRLSKFTRYVRPVPVPRSLNSDISY
FGVGGKQAVFFVGQSARMISKPADSQDVHELVLSKEDFEKKEKNKEAIYS
GYIRNRKPSDSVHITNDDERFLHHLIIEEKEKDSFTAVVITGVQPEHIQY
LKNYFHLWTRQLAHIYHYYIHGPKGNEINIDIEISMFEKGKVPKIVNLRE
IQDDMQTLYVNTAADSFEFKAHVEGDGVVEGIIRYHPFLYDRETYPDDPC
FPAARGKRPIFECFWNGRLIPYTSVEDFDWCTPPGLAPIECYNRISGALF
TNDKFQVSTNKLTFMDLELKLKDKNTLFTRILNGQEQRMKIDREFALWLK
DCHEKYDKQIKFTL
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 chain6mw7 Chain A Residue 901 [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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PDB6mw7 A ubiquitin-like domain is required for stabilizing the N-terminal ATPase module of human SMCHD1.
Resolution2.194 Å
Binding residue
(original residue number in PDB)		N151 A155 M189 W197 R207 S233 Y234 F235 G236 V237 G238 G239 K240 T320 K525
Binding residue
(residue number reindexed from 1)		N127 A131 M165 W173 R183 S199 Y200 F201 G202 V203 G204 G205 K206 T286 K461
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.1.-
Gene Ontology
Biological Process
GO:0006302 double-strand break repair

View graph for
Biological Process
External links
PDB RCSB:6mw7, PDBe:6mw7, PDBj:6mw7
PDBsum6mw7
PubMed31312724
UniProtA6NHR9|SMHD1_HUMAN Structural maintenance of chromosomes flexible hinge domain-containing protein 1 (Gene Name=SMCHD1)

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