Structure of PDB 2xae Chain A Binding Site BS01

Receptor Information
>2xae Chain A (length=328) 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
GAAKRTTAATLMNAYSSRSHSVFSVTIHMKEEELVKIGKLNLVDLAGSEN
NINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATI
SPASLNLEETLSTLEYAHRAKNILNKPE
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 A Residue 1365 [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 A133 P137 Y211 L214 E215
Binding residue
(residue number reindexed from 1)		E100 G101 E102 R103 A117 P121 Y195 L198 E199
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.30,Ki<50.0nM
BindingDB: 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

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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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