Structure of PDB 2x2r Chain C Binding Site BS02

Receptor Information
>2x2r 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 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 C 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 P137 L214 R221
Binding residue
(residue number reindexed from 1)		E99 G100 P120 L197 R204
Annotation score1
Binding affinityMOAD: 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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