Structure of PDB 5zo9 Chain B Binding Site BS02

Receptor Information
>5zo9 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]
MKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTSSRKTYTFDMV
FGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSP
NEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDL
LNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKR
TTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSEN
NINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATI
SPASLNLEETLSTLEYAHRAKNILNKPEVNQ
Ligand information
Ligand ID4C5
InChIInChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyQAINHNNAIDVCEZ-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)C(SC[CH](N)C(O)=O)(c2ccccc2)c3ccccc3
CACTVS 3.385COc1ccc(cc1)C(SC[C@H](N)C(O)=O)(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C(c2ccccc2)(c3ccccc3)SC[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C(c2ccccc2)(c3ccccc3)SCC(C(=O)O)N
FormulaC23 H23 N O3 S
Name(2R)-2-azanyl-3-[(4-methoxyphenyl)-diphenyl-methyl]sulfanyl-propanoic acid
ChEMBLCHEMBL392369
DrugBank
ZINCZINC000005049530
PDB chain5zo9 Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zo9 Structural and Thermodynamic Basis of the Enhanced Interaction between Kinesin Spindle Protein Eg5 and STLC-type Inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		E116 G117 E118 A133 P137 Y211 L214 E215
Binding residue
(residue number reindexed from 1)		E95 G96 E97 A112 P116 Y190 L193 E194
Annotation score1
Binding affinityBindingDB: Ki=22nM,IC50=28.5nM,EC50=230nM
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:5zo9, PDBe:5zo9, PDBj:5zo9
PDBsum5zo9
PubMed31459302
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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