Structure of PDB 6kpp Chain C Binding Site BS03

Receptor Information
>6kpp Chain C (length=441) 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
KRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVE
Ligand information
Ligand IDDO6
InChIInChI=1S/C20H20O7/c1-10-16(12-6-7-13(23-2)18(22)19(12)27-10)17(21)11-8-14(24-3)20(26-5)15(9-11)25-4/h6-9,22H,1-5H3
InChIKeyRADMJHVVIZTENA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2c(oc(C)c2C(=O)c3cc(OC)c(OC)c(OC)c3)c1O
OpenEye OEToolkits 2.0.7Cc1c(c2ccc(c(c2o1)O)OC)C(=O)c3cc(c(c(c3)OC)OC)OC
FormulaC20 H20 O7
Name(6-methoxy-2-methyl-7-oxidanyl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
ChEMBLCHEMBL1823147
DrugBank
ZINCZINC000043171710
PDB chain6kpp Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kpp Unraveling the molecular mechanism of BNC105, a phase II clinical trial vascular disrupting agent, provides insights into drug design.
Resolution2.74524 Å
Binding residue
(original residue number in PDB)		T179 A180 V181
Binding residue
(residue number reindexed from 1)		T179 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:6kpp, PDBe:6kpp, PDBj:6kpp
PDBsum6kpp
PubMed32085900
UniProtQ2XVP4|TBA1B_PIG Tubulin alpha-1B chain (Gene Name=TUBA1B)

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