Structure of PDB 4a50 Chain A Binding Site BS03

Receptor Information
>4a50 Chain A (length=336) 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
AGSENININQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRT
SIIATISPASLNLEETLSTLEYAHRAKNILNKPEVN
Ligand information
Ligand IDDQ7
InChIInChI=1S/C24H25NO2/c1-18-9-8-14-21(17-18)24(16-15-22(25)23(26)27,19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,22H,15-16,25H2,1H3,(H,26,27)/t22-/m1/s1
InChIKeyJXIGVUPYYZGRRZ-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(c1)C(CC[C@@H](N)C(O)=O)(c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.9.2Cc1cccc(c1)C(CC[C@H](C(=O)O)N)(c2ccccc2)c3ccccc3
ACDLabs 12.01O=C(O)C(N)CCC(c1ccccc1)(c2ccccc2)c3cccc(c3)C
OpenEye OEToolkits 1.9.2Cc1cccc(c1)C(CCC(C(=O)O)N)(c2ccccc2)c3ccccc3
CACTVS 3.385Cc1cccc(c1)C(CC[CH](N)C(O)=O)(c2ccccc2)c3ccccc3
FormulaC24 H25 N O2
Name(2R)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC ACID
ChEMBLCHEMBL2022996
DrugBank
ZINCZINC000084632745
PDB chain4a50 Chain A Residue 1368 [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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PDB4a50 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
Binding residue
(residue number reindexed from 1)		E100 G101 E102 R103 A117 P121 Y195 L198 E199
Annotation score1
Binding affinityBindingDB: Ki=10.2nM,EC50=73nM
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:4a50, PDBe:4a50, PDBj:4a50
PDBsum4a50
PubMed22248262
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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