PDB Entry (4i4t)
PDB ID: 4i4t Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23287720 DOI: 10.1126/science.1230582
Protein
Protein Name: Tubulin beta-2B chain
Uniprot ID/ACC: Q6B856 (TBB2B_BOVIN) Organism: Bos taurus (Bovine)
Gene Symbol: TUBB2B Gene ID: 281555
Protein Class: CELL CYCLE
Ligand
Ligand Name:   (-)-ZAMPANOLIDE
Canonical SMILES:   C/C=C/C=C\C(=O)N[C@@H](O)[C@H](C/C(C)=C/[C@@H]12)OC(=O)/C=C/C=C(/C)CC(=O)/C=C/C[C@H](O1)CC(C2)=C
Standard InChI:   InChI=1S/C29H37NO6/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/h5-11,13-14,18,24-26,29,34H,3,12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,11-9+,13-7-,14-8+,20-10-,22-18+/t24-,25-,26-,29-/m0/s1
HET Code:   ZPN PubChem:   11454753
DrugBank:   - ChEMBL:   CHEMBL582439
Molecular Formula:   C29H37NO6 Mol. Weight:   495.2621 logP:   4.3269
HBD:   2 HBA:   6
#Rotatable Bonds:   4 TPSA:   101.93
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition HIS 229 D 126.46 - Vinyl Carbonyl
Binding Affinity
-