Structure of PDB 2xae Chain C Binding Site BS01

Receptor Information
>2xae Chain C (length=329) 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
AAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLA
GSENNQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIA
TISPASLNLEETLSTLEYAHRAKNILNKP
Ligand information
Ligand ID2XA
InChIInChI=1S/C22H20ClNO2S/c23-19-13-11-18(12-14-19)22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)27-15-20(24)21(25)26/h1-14,20H,15,24H2,(H,25,26)/t20-/m0/s1
InChIKeyBSTXYLCINUXYQF-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(c2ccccc2)(c3ccc(cc3)Cl)SC[C@@H](C(=O)O)N
CACTVS 3.352N[C@@H](CSC(c1ccccc1)(c2ccccc2)c3ccc(Cl)cc3)C(O)=O
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(c2ccccc2)(c3ccc(cc3)Cl)SCC(C(=O)O)N
CACTVS 3.352N[CH](CSC(c1ccccc1)(c2ccccc2)c3ccc(Cl)cc3)C(O)=O
ACDLabs 10.04Clc1ccc(cc1)C(SCC(C(=O)O)N)(c2ccccc2)c3ccccc3
FormulaC22 H20 Cl N O2 S
Name(2R)-2-AMINO-3-[(4-CHLOROPHENYL)-DIPHENYL-METHYL]SULFANYL-PROPANOIC ACID
ChEMBLCHEMBL409102
DrugBank
ZINCZINC000008637970
PDB chain2xae Chain C Residue 1364 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xae Structure-Activity Relationship and Multidrug Resistance Study of New S-Trityl-L-Cysteine Derivatives as Inhibitors of Eg5.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E116 G117 E118 R119 Y211 L214 E215
Binding residue
(residue number reindexed from 1)		E99 G100 E101 R102 Y194 L197 E198
Annotation score1
Binding affinityBindingDB: Ki=200nM,IC50=53.3nM
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:2xae, PDBe:2xae, PDBj:2xae
PDBsum2xae
PubMed21344920
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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