Structure of PDB 4bbg Chain A Binding Site BS02

Receptor Information
>4bbg Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTY
TFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTME
GERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNE
ELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEK
GAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDL
AGSENININQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRT
SIIATISPASLNLEETLSTLEYAHRAKNILNKPEVN
Ligand information
Ligand IDV02
InChIInChI=1S/C23H25NOS/c1-2-18-8-6-11-20(16-18)23(26-15-14-24,19-9-4-3-5-10-19)21-12-7-13-22(25)17-21/h3-13,16-17,25H,2,14-15,24H2,1H3/t23-/m1/s1
InChIKeyLKEJFEOGGYEWTI-HSZRJFAPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1cccc(c1)[C@](SCCN)(c2ccccc2)c3cccc(O)c3
OpenEye OEToolkits 1.9.2CCc1cccc(c1)C(c2ccccc2)(c3cccc(c3)O)SCCN
CACTVS 3.385CCc1cccc(c1)[C](SCCN)(c2ccccc2)c3cccc(O)c3
ACDLabs 12.01S(C(c1cc(O)ccc1)(c2ccccc2)c3cccc(c3)CC)CCN
OpenEye OEToolkits 1.9.2CCc1cccc(c1)[C@](c2ccccc2)(c3cccc(c3)O)SCCN
FormulaC23 H25 N O S
Name3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-methyl]phenol
ChEMBL
DrugBank
ZINCZINC000095584426
PDB chain4bbg Chain A Residue 1370 [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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PDB4bbg Optimized S-Trityl-L-Cysteine-Based Inhibitors of Kinesin Spindle Protein with Potent in Vivo Antitumor Activity in Lung Cancer Xenograft Models.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		E116 G117 E118 R119 A133 P137
Binding residue
(residue number reindexed from 1)		E100 G101 E102 R103 A117 P121
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.32,Ki=4.8nM
BindingDB: Ki=4.8nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4bbg, PDBe:4bbg, PDBj:4bbg
PDBsum4bbg
PubMed23394180
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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