Structure of PDB 5zo7 Chain A Binding Site BS02

Receptor Information
>5zo7 Chain A (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTDKSSRKTYTFD
MVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGER
SPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELF
DLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAA
KRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGS
ENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIA
TISPASLNLEETLSTLEYAHRAKNILNKPEVN
Ligand information
Ligand ID5C5
InChIInChI=1S/C25H25NO3S/c1-29-20-14-12-19(13-15-20)25(30-16-23(26)24(27)28)21-8-4-2-6-17(21)10-11-18-7-3-5-9-22(18)25/h2-9,12-15,23H,10-11,16,26H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyFFZDQAVDHIXOIW-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2(c3ccccc3CCc4c2cccc4)SCC(C(=O)O)N
CACTVS 3.385COc1ccc(cc1)[C]2(SC[CH](N)C(O)=O)c3ccccc3CCc4ccccc24
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2(c3ccccc3CCc4c2cccc4)SC[C@@H](C(=O)O)N
CACTVS 3.385COc1ccc(cc1)[C@]2(SC[C@H](N)C(O)=O)c3ccccc3CCc4ccccc24
FormulaC25 H25 N O3 S
Name(2R)-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaenyl]sulfanyl]propanoic acid
ChEMBLCHEMBL3633366
DrugBank
ZINCZINC000205127264
PDB chain5zo7 Chain A Residue 602 [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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PDB5zo7 Structural and Thermodynamic Basis of the Enhanced Interaction between Kinesin Spindle Protein Eg5 and STLC-type Inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E116 G117 E118 R119 Y211 L214 E215
Binding residue
(residue number reindexed from 1)		E97 G98 E99 R100 Y192 L195 E196
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,Kd<1nM
BindingDB: IC50=14nM
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
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Biological Process
External links
PDB RCSB:5zo7, PDBe:5zo7, PDBj:5zo7
PDBsum5zo7
PubMed31459302
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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