Structure of PDB 4a51 Chain E Binding Site BS02

Receptor Information
>4a51 Chain E (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYT
FDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEG
ERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEE
LFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKG
AAKRTTAATLMNAYSSRSHSVFSVTIHMKVKIGKLNLVDLAGSENINQSL
LTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLN
LEETLSTLEYAHRAKNILNKP
Ligand information
Ligand IDDQ8
InChIInChI=1S/C23H23NOS/c1-18(25)19-9-8-14-22(17-19)23(26-16-15-24,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-14,17H,15-16,24H2,1H3
InChIKeyFYVIRCUVQLOZOS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)c1cccc(c1)C(SCCN)(c2ccccc2)c3ccccc3
ACDLabs 12.01O=C(c1cccc(c1)C(SCCN)(c2ccccc2)c3ccccc3)C
OpenEye OEToolkits 1.9.2CC(=O)c1cccc(c1)C(c2ccccc2)(c3ccccc3)SCCN
FormulaC23 H23 N O S
Name1-(3-{[(2-aminoethyl)sulfanyl](diphenyl)methyl}phenyl)ethanone
ChEMBLCHEMBL2022990
DrugBank
ZINCZINC000084603173
PDB chain4a51 Chain E Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a51 Triphenylbutanamines: Kinesin Spindle Protein Inhibitors with in Vivo Antitumor Activity.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		E116 G117 E118 R119 A133 P137 Y211 L214 E215 A218
Binding residue
(residue number reindexed from 1)		E99 G100 E101 R102 A116 P120 Y194 L197 E198 A201
Annotation score1
Binding affinityBindingDB: Ki=185.8nM
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:4a51, PDBe:4a51, PDBj:4a51
PDBsum4a51
PubMed22248262
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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