Structure of PDB 5xkg Chain A Binding Site BS03

Receptor Information
>5xkg Chain A (length=437) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFN
TFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAA
NNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFT
SLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDC
AFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNV
DLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPAN
QMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTG
FKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYA
KRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGV
Ligand information
Ligand ID890
InChIInChI=1S/C17H16N2O3/c1-19(11-7-8-16(21-2)13(18)9-11)14-10-17(20)22-15-6-4-3-5-12(14)15/h3-10H,18H2,1-2H3
InChIKeyBSBGOXRTSLNAPO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(c1ccc(c(c1)N)OC)C2=CC(=O)Oc3c2cccc3
CACTVS 3.385COc1ccc(cc1N)N(C)C2=CC(=O)Oc3ccccc23
FormulaC17 H16 N2 O3
Name4-[(3-azanyl-4-methoxy-phenyl)-methyl-amino]chromen-2-one
ChEMBLCHEMBL4591592
DrugBank
ZINC
PDB chain5xkg Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xkg Identification of a powerful and reversible microtubule-inhibitor with efficacy against multidrug-resistant tumors
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T179 A180
Binding residue
(residue number reindexed from 1)		T179 A180
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.5.-
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005200 structural constituent of cytoskeleton
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0007017 microtubule-based process
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005874 microtubule
GO:0015630 microtubule cytoskeleton

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xkg, PDBe:5xkg, PDBj:5xkg
PDBsum5xkg
PubMed
UniProtQ2XVP4|TBA1B_PIG Tubulin alpha-1B chain (Gene Name=TUBA1B)

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