Structure of PDB 2wog Chain B Binding Site BS02

Receptor Information
>2wog Chain B (length=328) 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
AAKRTTAATLMNAYSSRSHSVFSVTIHMKEGEELVKIGKLNLVDLAGSEN
NINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATI
SPASLNLEETLSTLEYAHRAKNILNKPE
Ligand information
Ligand IDZZD
InChIInChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
InChIKeyDLMYFMLKORXJPO-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(c2ccccc2)(c3ccccc3)SC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(c2ccccc2)(c3ccccc3)SCC(C(=O)O)N
CACTVS 3.352N[C@@H](CSC(c1ccccc1)(c2ccccc2)c3ccccc3)C(O)=O
CACTVS 3.352N[CH](CSC(c1ccccc1)(c2ccccc2)c3ccccc3)C(O)=O
ACDLabs 10.04O=C(O)C(N)CSC(c1ccccc1)(c2ccccc2)c3ccccc3
FormulaC22 H21 N O2 S
NameS-TRITYL-L-CYSTEINE
ChEMBLCHEMBL392695
DrugBank
ZINCZINC000003861261
PDB chain2wog Chain B Residue 1365 [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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PDB2wog An Allosteric Transition Trapped in an Intermediate State of a New Kinesin-Inhibitor Complex.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E116 G117 E118 R119 A133 P137 Y211 L214 E215 R221
Binding residue
(residue number reindexed from 1)		E99 G100 E101 R102 A116 P120 Y194 L197 E198 R204
Annotation score1
Binding affinityBindingDB: IC50=1000nM,EC50=1720nM,Ki=143.8nM
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
View graph for
Biological Process
External links
PDB RCSB:2wog, PDBe:2wog, PDBj:2wog
PDBsum2wog
PubMed19793049
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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