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Structure of PDB 5j2u Chain F Binding Site BS01

Receptor Information
>5j2u Chain F (length=344) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYTFVVRDENSSVYAEVSRLLLATGQWKRLRKDNPRFNLMLGERNRLPFG
RLGHEPGLVQLVNYYRGADKLCRKASLVKLIKTSPELSESCTWFPESYVI
YPTNTDEREVFLAAYNRRREGREGNVWIAKSSAGAILISSEASELLDFID
EQGQVHVIQKYLEKPLLLEPGHRKFDIRSWVLVDHLYNIYLYREGVLRTS
SEPYNSANFQDKTCHLTNHCIQKEYSKNYGRYEEGNEMFFEEFNQYLMDA
LNTTLENSILLQIKHIIRSCLMCIEPAISTKHLHYQSFQLFGFDFMVDEE
LKVWLIEVNGAPACAQKLYAELCQGIVDVAISSVFPLASIFIKL
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain5j2u Chain F Residue 401 [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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PDB5j2u Structural Basis of Microtubule Destabilization by Potent Auristatin Anti-Mitotics.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K150 K184 L186 K198 T241 N242 D318 M320 E331
Binding residue
(residue number reindexed from 1)		K130 K160 L162 K174 T217 N218 D294 M296 E307
Annotation score3
Enzymatic activity
Enzyme Commision number 6.3.2.25: tubulin--tyrosine ligase.
Gene Ontology
Molecular Function
GO:0004835 tubulin-tyrosine ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0036211 protein modification process
Cellular Component
GO:0005829 cytosol
GO:0005876 spindle microtubule

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5j2u, PDBe:5j2u, PDBj:5j2u
PDBsum5j2u
PubMed27518442
UniProtP38584|TTL_BOVIN Tubulin--tyrosine ligase (Gene Name=TTL)

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