Structure of PDB 8clb Chain F Binding Site BS01

Receptor Information
>8clb Chain F (length=320) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYTFVVRDENSSVYAEVSRLLLATGQWKRLRKDNPRFNLMLGERNRLPFG
RLGHEPGLVQLVNYYRGADKLCRKASLVKLIKTSPELSESCTWFPESYVI
YPTDEREVFLAAYNGNVWIAKSISSEASELLDFIVHVIQKYLEKPLLLEP
GHRKFDIRSWVLVDHLYNIYLYREGVLRTSSEPYNSADKTCHLTNHCIQK
EYSNYGRYEEGNEMFFEEFNQYLMDALNTTLENSILLQIKHIIRSCLMCI
EPAISTKHLHYQSFQLFGFDFMVDEELKVWLIEVNGAPACAQKLYAELCQ
GIVDVAISSVFPLASIFIKL
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 chain8clb 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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PDB8clb A multi-reservoir extruder for time-resolved serial protein crystallography and compound screening at X-ray free-electron lasers.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		K74 I148 Q183 K184 Y185 L186 K198 D200 L240 T241 N242 M320 I330 E331 N333
Binding residue
(residue number reindexed from 1)		K74 I119 Q139 K140 Y141 L142 K154 D156 L193 T194 N195 M272 I282 E283 N285
Annotation score3
Enzymatic activity
Enzyme Commision number 6.3.2.25: tubulin--tyrosine ligase.
Gene Ontology
Biological Process
GO:0036211 protein modification process

View graph for
Biological Process
External links
PDB RCSB:8clb, PDBe:8clb, PDBj:8clb
PDBsum8clb
PubMed38042952
UniProtA0A8V0Z8P0

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