Structure of PDB 6hkx Chain B Binding Site BS02

Receptor Information
>6hkx Chain B (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNIQVVVRCRPFNLAHSIVECDPVRKEVSVRTGGSSRKTYTFDMVFGAST
KQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYT
WEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSS
DVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAAT
LMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENNINQS
LLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASL
NLEETLSTLEYAHRAKNILNKPE
Ligand information
Ligand IDGCE
InChIInChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1
InChIKeyLLXISKGBWFTGEI-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CON(C)C(=O)N1N=C(S[C]1(CCCN)c2ccccc2)c3cc(F)ccc3F
OpenEye OEToolkits 2.0.6CN(C(=O)N1C(SC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3)OC
OpenEye OEToolkits 2.0.6CN(C(=O)N1[C@](SC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3)OC
CACTVS 3.385CON(C)C(=O)N1N=C(S[C@@]1(CCCN)c2ccccc2)c3cc(F)ccc3F
FormulaC20 H22 F2 N4 O2 S
Name(2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
ChEMBLCHEMBL2347655
DrugBankDB06040
ZINCZINC000043204022
PDB chain6hkx Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hkx Is the Fate of Clinical Candidate Arry-520 Already Sealed? Predicting Resistance in Eg5-Inhibitor Complexes.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E116 G117 W127 A133 Y211 L214 E215 G217 A218 R221 F239
Binding residue
(residue number reindexed from 1)		E90 G91 W101 A107 Y185 L188 E189 G191 A192 R195 F213
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.34,Kd=456.3pM
BindingDB: IC50=6.0nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6hkx, PDBe:6hkx, PDBj:6hkx
PDBsum6hkx
PubMed31488701
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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