Structure of PDB 5iyz Chain D Binding Site BS02

Receptor Information
>5iyz Chain D (length=424) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY
YNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLTSRLTVPELTQQMFDSKNMMAACDPRH
GRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIP
PRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEME
FTEAESNMNDLVSEYQQYQDATAD
Ligand information
Ligand ID4Q5
InChIInChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1
InChIKeyDASWEROEPLKSEI-UIJRFTGLSA-N
SMILES
SoftwareSMILES
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](C)[C@H](c2ccccc2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](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](C)[C@@H](O)c2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
CACTVS 3.385CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](C)[CH](O)c2ccccc2)OC)N(C)C(=O)[CH](NC(=O)[CH](NC)C(C)C)C(C)C
ACDLabs 12.01N(C(C(C)C)C(=O)NC(C(N(C(C(CC(=O)N1C(CCC1)C(C(C)C(=O)NC(C)C(O)c2ccccc2)OC)OC)C(C)CC)C)=O)C(C)C)C
OpenEye OEToolkits 1.9.2CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(c2ccccc2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC
FormulaC39 H67 N5 O7
Name
ChEMBLCHEMBL2103835
DrugBank
ZINCZINC000085537145
PDB chain5iyz Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5iyz Structural Basis of Microtubule Destabilization by Potent Auristatin Anti-Mitotics.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q15 K176 V177 S178 D179 T223 Y224 G225
Binding residue
(residue number reindexed from 1)		Q15 K174 V175 S176 D177 T221 Y222 G223
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
GO:0046982 protein heterodimerization activity
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0007017 microtubule-based process
GO:0007399 nervous system development
GO:1902669 positive regulation of axon guidance
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005874 microtubule
GO:0015630 microtubule cytoskeleton

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5iyz, PDBe:5iyz, PDBj:5iyz
PDBsum5iyz
PubMed27518442
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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