Structure of PDB 6m4i Chain B Binding Site BS01

Receptor Information
>6m4i Chain B (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGAVAVCVRVRPLNSAQVYWKTDNNVIYQVDGSKSFNFDRVFHGNETTKN
VYEEIAAPIIDSAIQGYNGTIFAYGQTASGKTYTMMGSEDHLGVIPRAIH
DIFQKIKKFPDREFLLRVSYMEIYNETITDLLCGTQKMKPLIIREDVNRN
VYVADLTEEVVYTSEMALKWITKGEKSRHYQRSSRSHTIFRMILESREKS
VKVSHLNLVDLAGSERAALKEGCNINRSLFILGQVIKKLSDGQFINYRDS
KLTRILQNSLGGNPKTRIICTITPVSFDETLTALQFASTAKYMKNTPYVN
EVS
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6m4i Chain B Residue 600 [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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PDB6m4i Structure and comparison of the motor domain ofcentromere-associated protein E
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R14 P15 T88 A89 G91 K92 T93 Y94
Binding residue
(residue number reindexed from 1)		R11 P12 T77 A78 G80 K81 T82 Y83
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003777 microtubule motor activity
GO:0005524 ATP binding
GO:0008017 microtubule binding
Biological Process
GO:0007018 microtubule-based movement

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6m4i, PDBe:6m4i, PDBj:6m4i
PDBsum6m4i
PubMed
UniProtQ02224|CENPE_HUMAN Centromere-associated protein E (Gene Name=CENPE)

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