Structure of PDB 3zcw Chain A Binding Site BS02

Receptor Information
>3zcw Chain A (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGDKSSRKTYTFD
MVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGER
SPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELF
DLLNLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATL
MNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENNINQSL
LTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLN
LEETLSTLEYAHRAKNILNKP
Ligand information
Ligand ID4A2
InChIInChI=1S/C23H17F4N3O3/c1-33-20-9-7-15(11-17(20)24)28-22-29-18-10-13(21(31)32)6-8-19(18)30(22)12-14-4-2-3-5-16(14)23(25,26)27/h2-11H,12H2,1H3,(H,28,29)(H,31,32)
InChIKeyKSDBWRGNYBMBEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1ccccc1CN4c2ccc(cc2N\C4=N/c3ccc(OC)c(F)c3)C(=O)O
OpenEye OEToolkits 1.9.2COc1ccc(cc1F)/N=C/2\Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(=O)O
CACTVS 3.385COc1ccc(cc1F)N=C2Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(O)=O
OpenEye OEToolkits 1.9.2COc1ccc(cc1F)N=C2Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(=O)O
FormulaC23 H17 F4 N3 O3
Name(2E)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxylic acid
ChEMBLCHEMBL558476
DrugBank
ZINC
PDB chain3zcw Chain A Residue 1366 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3zcw Structural Insights Into a Unique Inhibitor Binding Pocket in Kinesin Spindle Protein.
Resolution1.691 Å
Binding residue
(original residue number in PDB)		Y104 S269 N289 L292 L293 L295 G296 R297 I299 T300 Y352
Binding residue
(residue number reindexed from 1)		Y85 S242 N247 L250 L251 L253 G254 R255 I257 T258 Y310
Annotation score1
Binding affinityMOAD: Kd=0.65uM
PDBbind-CN: -logKd/Ki=6.19,Kd=0.65uM
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:3zcw, PDBe:3zcw, PDBj:3zcw
PDBsum3zcw
PubMed23305346
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

[Back to BioLiP]