Structure of PDB 6agk Chain C Binding Site BS03

Receptor Information
>6agk Chain C (length=440) 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
KRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSV
Ligand information
Ligand ID9WR
InChIInChI=1S/C22H21NO5/c1-13-8-9-14(10-18(13)24)16-6-5-7-17(23-16)21(25)15-11-19(26-2)22(28-4)20(12-15)27-3/h5-12,24H,1-4H3
InChIKeyBTWMVPMEPRQKQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COc3cc(C(c1nc(ccc1)c2cc(c(cc2)C)O)=O)cc(c3OC)OC
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)c2cccc(n2)c3ccc(C)c(O)c3
OpenEye OEToolkits 2.0.6Cc1ccc(cc1O)c2cccc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC
FormulaC22 H21 N O5
Name[6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
ChEMBLCHEMBL4468642
DrugBank
ZINC
PDB chain6agk Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6agk Structure-Activity Relationship Study of Novel 6-Aryl-2-benzoyl-pyridines as Tubulin Polymerization Inhibitors with Potent Antiproliferative Properties.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A180 V181
Binding residue
(residue number reindexed from 1)		A180 V181
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:6agk, PDBe:6agk, PDBj:6agk
PDBsum6agk
PubMed31860298
UniProtQ2XVP4|TBA1B_PIG Tubulin alpha-1B chain (Gene Name=TUBA1B)

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