Structure of PDB 3wpn Chain A Binding Site BS01

Receptor Information
>3wpn Chain A (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGDKSSRKTY
TFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTWEEDPLAGI
IPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMF
DDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTASSRSHSVFSVT
IHMKETTIDGEELVKIGKLNLVDLAGSINQSLLTLGRVITALVERTPHVP
YRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNIL
NKPEVNQKL
Ligand information
Ligand IDB4S
InChIInChI=1S/C13H9F4NO2S/c14-12-7-9(3-6-11(12)13(15,16)17)8-1-4-10(5-2-8)21(18,19)20/h1-7H,(H2,18,19,20)
InChIKeyUEPKMFLFRNDVAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2ccc(c(c2)F)C(F)(F)F)S(=O)(=O)N
ACDLabs 12.01O=S(=O)(N)c2ccc(c1ccc(c(F)c1)C(F)(F)F)cc2
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)c2ccc(c(F)c2)C(F)(F)F
FormulaC13 H9 F4 N O2 S
Name3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide
ChEMBLCHEMBL450994
DrugBank
ZINCZINC000040836559
PDB chain3wpn Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wpn Structural basis of new allosteric inhibition in Kinesin spindle protein eg5
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y104 L292 L293 Y352 A353
Binding residue
(residue number reindexed from 1)		Y88 L232 L233 Y292 A293
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.36,IC50=44uM
BindingDB: IC50=120nM
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:3wpn, PDBe:3wpn, PDBj:3wpn
PDBsum3wpn
PubMed25622007
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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