Structure of PDB 6g6y Chain A Binding Site BS02

Receptor Information
>6g6y Chain A (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGSSRKTYTFDMV
FGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSP
NEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDL
LNPSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAA
TLMNAYSSRSHSVFSVTIHMKETELVKIGKLNLVDLAGSENNINQSLLTL
GRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEE
TLSTLEYAHRAKNILNKPE
Ligand information
Ligand IDEOK
InChIInChI=1S/C13H15N3O2S/c1-9(17)14-12-15-16(10(2)18)13(3,19-12)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,15,17)/t13-/m0/s1
InChIKeyJEFVYQYZCAVNTP-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)/N=C\1/NN([C@](S1)(C)c2ccccc2)C(=O)C
OpenEye OEToolkits 2.0.6CC(=O)N=C1NN(C(S1)(C)c2ccccc2)C(=O)C
CACTVS 3.385CC(=O)N=C1NN(C(C)=O)[C@@](C)(S1)c2ccccc2
CACTVS 3.385CC(=O)N=C1NN(C(C)=O)[C](C)(S1)c2ccccc2
FormulaC13 H15 N3 O2 S
Name(~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide
ChEMBLCHEMBL4283764
DrugBank
ZINCZINC000000054577
PDB chain6g6y Chain A 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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PDB6g6y Crystal structure of the Eg5 - K858 complex and implications for structure-based design of thiadiazole-containing inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E116 G117 E118 R119 W127 A133 I136 P137 Y211
Binding residue
(residue number reindexed from 1)		E95 G96 E97 R98 W106 A112 I115 P116 Y186
Annotation score1
Binding affinityMOAD: Kd=220nM
PDBbind-CN: -logKd/Ki=6.66,Kd=220nM
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:6g6y, PDBe:6g6y, PDBj:6g6y
PDBsum6g6y
PubMed30031975
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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