Structure of PDB 2x2r Chain A Binding Site BS02

Receptor Information
>2x2r Chain A (length=331) 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
AGSENQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIA
TISPASLNLEETLSTLEYAHRAKNILNKPEV
Ligand information
Ligand IDX2O
InChIInChI=1S/C20H25NO2S/c1-3-15(2)20(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-14-18(21)19(22)23/h4-13,15,18H,3,14,21H2,1-2H3,(H,22,23)/t15-,18+/m1/s1
InChIKeyAEXWHNCQYTYTMP-QAPCUYQASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC[C@@H](C)C(c1ccccc1)(c2ccccc2)SC[C@@H](C(=O)O)N
CACTVS 3.352CC[CH](C)C(SC[CH](N)C(O)=O)(c1ccccc1)c2ccccc2
OpenEye OEToolkits 1.6.1CCC(C)C(c1ccccc1)(c2ccccc2)SCC(C(=O)O)N
CACTVS 3.352CC[C@@H](C)C(SC[C@H](N)C(O)=O)(c1ccccc1)c2ccccc2
ACDLabs 10.04O=C(O)C(N)CSC(c1ccccc1)(c2ccccc2)C(C)CC
FormulaC20 H25 N O2 S
Name(2R)-2-AMINO-3-[(2R)-2-METHYL-1,1-DIPHENYL-BUTYL]SULFANYL-PROPANOIC ACID;
S-[(2R)-2-METHYL-1,1-DIPHENYLBUTYL]-L-CYSTEINE
ChEMBL
DrugBank
ZINCZINC000064744240
PDB chain2x2r Chain A Residue 1367 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x2r Structure-Activity Relationship and Multidrug Resistance Study of New S-Trityl-L-Cysteine Derivatives as Inhibitors of Eg5.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E116 G117 E118 R119 P137 L214 R221
Binding residue
(residue number reindexed from 1)		E100 G101 E102 R103 P121 L198 R205
Annotation score1
Binding affinityMOAD: Ki=76.2nM
PDBbind-CN: -logKd/Ki=7.12,Ki=76.2nM
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:2x2r, PDBe:2x2r, PDBj:2x2r
PDBsum2x2r
PubMed21344920
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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