Structure of PDB 5bmv Chain C Binding Site BS03

Receptor Information
>5bmv Chain C (length=440) Species: 9913 (Bos taurus) [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 IDVLB
InChIInChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
InChIKeyJXLYSJRDGCGARV-CFWMRBGOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1
ACDLabs 10.04O=C(OC)C4(c2c(c1ccccc1n2)CCN3CC(O)(CC)CC(C3)C4)c5c(OC)cc6c(c5)C89C(N6C)C(O)(C(=O)OC)C(OC(=O)C)C7(C=CCN(C78)CC9)CC
OpenEye OEToolkits 1.5.0CCC1(CC2CC(c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O
OpenEye OEToolkits 1.5.0CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CC[N@](C2)C1)(c5cc6c(cc5OC)[N@@]([C@@H]7[C@]68CC[N@]9[C@H]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O
CACTVS 3.341CC[C]1(O)C[CH]2CN(CCc3c([nH]c4ccccc34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC)C1
FormulaC46 H58 N4 O9
Name(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE;
VINBLASTINE
ChEMBLCHEMBL159
DrugBankDB00570
ZINCZINC000085432544
PDB chain5bmv Chain C Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5bmv Structural Insights into the Pharmacophore of Vinca Domain Inhibitors of Microtubules.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P325 N329 F351 I355
Binding residue
(residue number reindexed from 1)		P325 N329 F351 I355
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:0005829 cytosol
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:5bmv, PDBe:5bmv, PDBj:5bmv
PDBsum5bmv
PubMed26660762
UniProtP81947|TBA1B_BOVIN Tubulin alpha-1B chain

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