Structure of PDB 3k5e Chain B Binding Site BS01

Receptor Information
>3k5e Chain B (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIQVVVRCRPFNLAERKSAHSIVECDPVRKEVSVRTGGDKSSRKTYTFDM
VFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERS
PNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFD
LLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAK
RTTAATLMNAYSSRSHSVFSVTIHMKETTEELVKIGKLNLVDLAGSENNI
NQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISP
ASLNLEETLSTLEYAHRAKNILNK
Ligand information
Ligand IDK5E
InChIInChI=1S/C14H16N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,11,13,17-18H,2,5-6H2,(H2,15,16,19)/t11-,13+/m1/s1
InChIKeyRZXURKNWIBRDDX-YPMHNXCESA-N
SMILES
SoftwareSMILES
ACDLabs 11.02S=C3NC1=C(C(O)CCC1)C(c2cccc(O)c2)N3
CACTVS 3.352O[CH]1CCCC2=C1[CH](NC(=S)N2)c3cccc(O)c3
CACTVS 3.352O[C@@H]1CCCC2=C1[C@@H](NC(=S)N2)c3cccc(O)c3
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)C2C3=C(CCCC3O)NC(=S)N2
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)[C@H]2C3=C(CCCC3O)NC(=S)N2
FormulaC14 H16 N2 O2 S
Name(4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione
ChEMBL
DrugBank
ZINCZINC000103547347
PDB chain3k5e Chain B Residue 369 [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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PDB3k5e The structure of human kinesin-like motor protein Kif11/KSP/Eg5 in complex with ADP and enastrol.
Resolution1.97 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)		E96 E98 R99 W107 D110 A113 I116 P117 Y191 L194
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.4: Transferred entry: 5.6.1.3.
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:3k5e, PDBe:3k5e, PDBj:3k5e
PDBsum3k5e
PubMed
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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