Structure of PDB 8clh Chain F Binding Site BS01

Receptor Information
>8clh Chain F (length=332) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYTFVVRDENSSVYAEVSRLLLATGQWKRLRKDNPRFNLMLGERNRLPFG
RLGHEPGLVQLVNYYRGADKLCRKASLVKLIKTSPELSESCTWFPESYVI
YPTDEREVFLAAYNRRREGREGNVWIAKSSAGAISSEASELLDFIDEQGQ
VHVIQKYLEKPLLLEPGHRKFDIRSWVLVDHLYNIYLYREGVLRTSSEPY
NSADKTCHLTNHCIQYEEGNEMFFEEFNQYLMDALNTTLENSILLQIKHI
IRSCLMCIEPAISTKHLHYQSFQLFGFDFMVDEELKVWLIEVNGAPACAQ
KLYAELCQGIVDVAISSVFPLATSIFIKLHHH
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 chain8clh 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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PDB8clh A multi-reservoir extruder for time-resolved serial protein crystallography and compound screening at X-ray free-electron lasers.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K74 I148 K150 Q183 Y185 L186 K198 D200 T241 M320 E331
Binding residue
(residue number reindexed from 1)		K74 I126 K128 Q155 Y157 L158 K170 D172 T210 M280 E291
Annotation score3
Enzymatic activity
Enzyme Commision number 6.3.2.25: tubulin--tyrosine ligase.
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
Biological Process
GO:0036211 protein modification process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8clh, PDBe:8clh, PDBj:8clh
PDBsum8clh
PubMed38042952
UniProtA0A8V0Z8P0

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