Structure of PDB 4x1y Chain B Binding Site BS03

Receptor Information
>4x1y 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 ID3WV
InChIInChI=1S/C38H63N5O8/c1-12-24(4)32(42(9)35(46)31(23(2)3)41-37(49)38(6,7)39-8)29(50-10)22-30(44)43-20-16-19-28(43)33(51-11)25(5)34(45)40-27(36(47)48)21-26-17-14-13-15-18-26/h13-15,17-18,23-25,27-29,31-33,39H,12,16,19-22H2,1-11H3,(H,40,45)(H,41,49)(H,47,48)/t24-,25+,27-,28-,29+,31-,32-,33+/m0/s1
InChIKeyZNENPPNSQVNMCG-BZXSYZDRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)NC
CACTVS 3.385CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC)C(C)C
CACTVS 3.385CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[CH](NC(=O)C(C)(C)NC)C(C)C
OpenEye OEToolkits 1.9.2CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC
ACDLabs 12.01O=C(N2C(C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C(NC)(C)C)C(C)C)C)C(C)CC
FormulaC38 H63 N5 O8
NameN,2-dimethyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
ChEMBL
DrugBank
ZINCZINC000220065093
PDB chain4x1y Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4x1y Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications.
Resolution3.19 Å
Binding residue
(original residue number in PDB)		Q15 K176 V177 D179 T223 Y224 G225
Binding residue
(residue number reindexed from 1)		Q13 K172 V173 D175 T219 Y220 G221
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4x1y, PDBe:4x1y, PDBj:4x1y
PDBsum4x1y
PubMed25431858
UniProtD0VWY9

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