Structure of PDB 4x1i Chain B Binding Site BS02

Receptor Information
>4x1i Chain B (length=428) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYN
EATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWA
KGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLI
SKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYSI
DNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRK
LAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMMAA
CDPRHGRYLTVAAVFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTA
VCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEG
MDEMEFTEAESNMNDLVSEYQQYQDATA
Ligand information
Ligand IDLOC
InChIInChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
InChIKeyIAKHMKGGTNLKSZ-INIZCTEOSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC3C1=CC(=O)C(OC)=CC=C1c2c(cc(OC)c(OC)c2OC)CC3)C
OpenEye OEToolkits 1.5.0CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
OpenEye OEToolkits 1.5.0CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
CACTVS 3.341COC1=CC=C2C(=CC1=O)[CH](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O
CACTVS 3.341COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O
FormulaC22 H25 N O6
NameN-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide;
COLCHICINE
ChEMBLCHEMBL107
DrugBankDB01394
ZINCZINC000000621853
PDB chain4x1i Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x1i Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications.
Resolution3.11 Å
Binding residue
(original residue number in PDB)		C241 L248 A250 K254 L255 N258 M259 T314 K352
Binding residue
(residue number reindexed from 1)		C237 L244 A246 K250 L251 N254 M255 T310 K348
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005200 structural constituent of cytoskeleton
GO:0005525 GTP binding
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4x1i, PDBe:4x1i, PDBj:4x1i
PDBsum4x1i
PubMed25431858
UniProtD0VWY9

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