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Receptor Information

>5h74 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 ID

7LG

InChI

InChI=1S/C43H66FN5O7S/c1-9-11-12-14-22-49(42(53)38(28(5)10-2)47-40(52)35-16-13-15-21-48(35)8)36(27(3)4)25-37(56-30(7)50)41-46-34(26-57-41)39(51)45-33(23-29(6)43(54)55)24-31-17-19-32(44)20-18-31/h17-20,26-29,33,35-38H,9-16,21-25H2,1-8H3,(H,45,51)(H,47,52)(H,54,55)/t28-,29-,33+,35+,36+,37+,38-/m0/s1

InChIKey

SCNOGNXGQISYOG-CKAAVYJWSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCCCCCN([CH](C[CH](OC(C)=O)c1scc(n1)C(=O)N[CH](C[CH](C)C(O)=O)Cc2ccc(F)cc2)C(C)C)C(=O)[CH](NC(=O)[CH]3CCCCN3C)[CH](C)CC
OpenEye OEToolkits 2.0.6	CCCCCCN(C(CC(c1nc(cs1)C(=O)NC(Cc2ccc(cc2)F)CC(C)C(=O)O)OC(=O)C)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C
OpenEye OEToolkits 2.0.6	CCCCCCN([C@H](C[C@H](c1nc(cs1)C(=O)N[C@@H](Cc2ccc(cc2)F)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C
CACTVS 3.385	CCCCCCN([C@H](C[C@@H](OC(C)=O)c1scc(n1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc2ccc(F)cc2)C(C)C)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC

Formula

C43 H66 F N5 O7 S

Name

ChEMBL

DrugBank

ZINC

PDB chain

5h74 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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Structure summary

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PDB	5h74 Structure-Activity Relationship Studies of Tubulysin Analogues: Anticancer N-Alkyltubulysins with Subpicomolar Activity and the Crystal Structure Binding to Tubulin
Resolution	2.6 Å
Binding residue (original residue number in PDB)	L248 V250 P325 N329 F351 V353
Binding residue (residue number reindexed from 1)	L248 V250 P325 N329 F351 V353
Annotation score	1

Enzyme Commision number

3.6.5.-

	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

PDB	RCSB:5h74, PDBe:5h74, PDBj:5h74
PDBsum	5h74
PubMed
UniProt	Q2XVP4\|TBA1B_PIG Tubulin alpha-1B chain (Gene Name=TUBA1B)

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Structure of PDB 5h74 Chain C Binding Site BS01