Structure of PDB 7en3 Chain C Binding Site BS01

Receptor Information
>7en3 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 IDJ6R
InChIInChI=1S/C42H66FN5O6S/c1-9-28(6)37(46-39(51)34-15-11-12-20-47(34)8)41(52)48(21-13-10-14-26(2)3)35(27(4)5)24-36(49)40-45-33(25-55-40)38(50)44-32(22-29(7)42(53)54)23-30-16-18-31(43)19-17-30/h16-19,25-29,32,34-37,49H,9-15,20-24H2,1-8H3,(H,44,50)(H,46,51)(H,53,54)/t28-,29-,32+,34+,35+,36+,37-/m0/s1
InChIKeyXFQABYNPLHNBRH-KHUAJKBRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CCCCC(C)C)[C@H](C[C@@H](O)c2scc(n2)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc3ccc(F)cc3)C(C)C
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)N(CCCCC(C)C)C(CC(c1nc(cs1)C(=O)NC(Cc2ccc(cc2)F)CC(C)C(=O)O)O)C(C)C)NC(=O)C3CCCCN3C
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H](C(=O)N(CCCCC(C)C)[C@H](C[C@H](c1nc(cs1)C(=O)N[C@@H](Cc2ccc(cc2)F)C[C@H](C)C(=O)O)O)C(C)C)NC(=O)[C@H]3CCCCN3C
CACTVS 3.385CC[CH](C)[CH](NC(=O)[CH]1CCCCN1C)C(=O)N(CCCCC(C)C)[CH](C[CH](O)c2scc(n2)C(=O)N[CH](C[CH](C)C(O)=O)Cc3ccc(F)cc3)C(C)C
FormulaC42 H66 F N5 O6 S
Name(2S,4R)-5-(4-fluorophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[5-methylhexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-1-oxidanyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]pentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7en3 Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7en3 The X-ray structure of tubulysin analogue TGL in complex with tubulin and three possible routes for the development of next-generation tubulysin analogues.
Resolution2.643 Å
Binding residue
(original residue number in PDB)		L248 P325 N329 I332
Binding residue
(residue number reindexed from 1)		L248 P325 N329 I332
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7en3, PDBe:7en3, PDBj:7en3
PDBsum7en3
PubMed34090207
UniProtQ2XVP4|TBA1B_PIG Tubulin alpha-1B chain (Gene Name=TUBA1B)

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