Structure of PDB 3k3b Chain B Binding Site BS02

Receptor Information
>3k3b Chain B (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTDKSSRKTYTFD
MVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGER
SPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELF
DLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAA
KRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGS
ENGNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSII
ATISPASLNLEETLSTLEYAHRAKNILNKPE
Ligand information
Ligand IDL31
InChIInChI=1S/C20H20N2O2/c1-12-6-7-18-17(10-12)16-8-9-22(13(2)23)20(19(16)21-18)14-4-3-5-15(24)11-14/h3-7,10-11,20-21,24H,8-9H2,1-2H3/t20-/m1/s1
InChIKeyZNGGYWGHJZJJDR-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc2c(c1)c3c([nH]2)C(N(CC3)C(=O)C)c4cccc(c4)O
OpenEye OEToolkits 1.7.0Cc1ccc2c(c1)c3c([nH]2)[C@H](N(CC3)C(=O)C)c4cccc(c4)O
ACDLabs 11.02O=C(N4CCc2c1cc(ccc1nc2C4c3cccc(O)c3)C)C
CACTVS 3.352CC(=O)N1CCc2c([nH]c3ccc(C)cc23)[C@H]1c4cccc(O)c4
CACTVS 3.352CC(=O)N1CCc2c([nH]c3ccc(C)cc23)[CH]1c4cccc(O)c4
FormulaC20 H20 N2 O2
Name3-[(1R)-2-acetyl-6-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol
ChEMBL
DrugBank
ZINCZINC000045337234
PDB chain3k3b Chain B Residue 372 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3k3b The discovery of tetrahydro-beta-carbolines as inhibitors of the kinesin Eg5.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E116 E118 R119 W127 D130 A133 I136 P137 Y211 L214
Binding residue
(residue number reindexed from 1)		E97 E99 R100 W108 D111 A114 I117 P118 Y192 L195
Annotation score1
Binding affinityMOAD: ic50=0.2uM
BindingDB: IC50=200nM
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:3k3b, PDBe:3k3b, PDBj:3k3b
PDBsum3k3b
PubMed19945875
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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