Structure of PDB 6hky Chain C Binding Site BS02

Receptor Information
>6hky Chain C (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTY
TFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTME
GERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNE
ELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEK
GAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDL
AGSENNQSLLTLGRVITALVPYRESKLTRILQDSLGGRTRTSIIATISPA
SLNLEETLSTLEYAHRAKNILNKP
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 chain6hky Chain C Residue 403 [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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PDB6hky Is the Fate of Clinical Candidate Arry-520 Already Sealed? Predicting Resistance in Eg5-Inhibitor Complexes.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		E116 G117 A133 I136 P137 Y211 G217 A218 R221
Binding residue
(residue number reindexed from 1)		E100 G101 A117 I120 P121 Y195 G201 A202 R205
Annotation score1
Binding affinityBindingDB: 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:6hky, PDBe:6hky, PDBj:6hky
PDBsum6hky
PubMed31488701
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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