Structure of PDB 4a28 Chain B Binding Site BS01

Receptor Information
>4a28 Chain B (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTSRKTYTFDMVF
GASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPE
EDPLDGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDV
SERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLM
NAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENIGNQSLL
TLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNL
EETLSTLEYAHRAKNILNKPEV
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 chain4a28 Chain B Residue 1366 [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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PDB4a28 The Mitotic Kinesin Eg5 Overcomes Inhibition to the Phase I/II Clinical Candidate Sb743921 by an Allosteric Resistance Mechanism.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		R26 P27 T107 G108 G110 K111 T112 F113 E118
Binding residue
(residue number reindexed from 1)		R11 P12 T85 G86 G88 K89 T90 F91 E96
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
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Biological Process
External links
PDB RCSB:4a28, PDBe:4a28, PDBj:4a28
PDBsum4a28
PubMed23875972
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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