Structure of PDB 4i4t Chain D Binding Site BS02

Receptor Information
>4i4t Chain D (length=431) 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
RKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDSKNMM
AACDPRHGRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVK
TAVCDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTG
EGMDEMEFTEAESNMNDLVSEYQQYQDATAD
Ligand information
Ligand IDZPN
InChIInChI=1S/C29H39NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-8,10,13-14,18,24-26,29,34H,3,9,11-12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,13-7-,14-8+,20-10-,22-18+/t24-,25-,26-,29-/m0/s1
InChIKeyKNEMNZWQWFRUIB-KZVIXHMTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC=CC=CC(=O)NC(C1CC(=CC2CC(=C)CC(O2)CCCC(=O)CC(=CC=CC(=O)O1)C)C)O
OpenEye OEToolkits 1.7.6C/C=C/C=C\C(=O)N[C@H]([C@@H]1C/C(=C/[C@@H]2CC(=C)C[C@@H](O2)CCCC(=O)C/C(=C\C=C\C(=O)O1)/C)/C)O
CACTVS 3.370CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2CC(=C)C[CH](CCCC(=O)CC(=CC=CC(=O)O1)C)O2)C
ACDLabs 12.01O=C(/C=C\C=C\C)NC(O)C1OC(=O)C=CC=C(CC(=O)CCCC2OC(C=C(C)C1)CC(=C)/C2)C
CACTVS 3.370C\C=C\C=C/C(=O)N[C@@H](O)[C@@H]1CC(=C/[C@@H]2CC(=C)C[C@H](CCCC(=O)CC(=C\C=C\C(=O)O1)/C)O2)/C
FormulaC29 H39 N O6
Name(2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide;
(-)-ZAMPANOLIDE (Bound form)
ChEMBLCHEMBL4289824
DrugBank
ZINCZINC000095920530
PDB chain4i4t 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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PDB4i4t Molecular Mechanism of Action of Microtubule-Stabilizing Anticancer Agents.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H229 A233 F272 P274 T276 Q281 R284 P360
Binding residue
(residue number reindexed from 1)		H227 A231 F270 P272 T274 Q279 R282 P358
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
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Cellular Component
External links
PDB RCSB:4i4t, PDBe:4i4t, PDBj:4i4t
PDBsum4i4t
PubMed23287720
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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