Structure of PDB 7dp8 Chain C Binding Site BS04

Receptor Information
>7dp8 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 IDG2X
InChIInChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyZUZPCOQWSYNWLU-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[CH](C)C(F)(F)F
CACTVS 3.385CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C(F)(F)F)Nc1c(c(nc2n1ncn2)Cl)c3c(cc(cc3F)OCCCNC)F
OpenEye OEToolkits 2.0.7C[C@@H](C(F)(F)F)Nc1c(c(nc2n1ncn2)Cl)c3c(cc(cc3F)OCCCNC)F
FormulaC18 H18 Cl F5 N6 O
Name6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-N-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
ChEMBLCHEMBL1182714
DrugBankDB12533
ZINCZINC000013981125
PDB chain7dp8 Chain C Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7dp8 Cevipabulin-tubulin complex reveals a novel agent binding site on alpha-tubulin with tubulin degradation effect.
Resolution2.446 Å
Binding residue
(original residue number in PDB)		V177 S178 Y210 D211 R221 P222 T223 Y224 L227
Binding residue
(residue number reindexed from 1)		V177 S178 Y210 D211 R221 P222 T223 Y224 L227
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7dp8, PDBe:7dp8, PDBj:7dp8
PDBsum7dp8
PubMed34138737
UniProtQ2XVP4|TBA1B_PIG Tubulin alpha-1B chain (Gene Name=TUBA1B)

[Back to BioLiP]