Structure of PDB 8cld Chain F Binding Site BS01
Receptor Information
>8cld Chain F (length=336) Species:
9049
(Pavo cristatus) [
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MYTFVVRDENSSVYAEVSRLLLATGQWKRLRKDNPRFNLMLGERNRLPFG
RLGHEPGLVQLVNYYRGADKLCRKASLVKLIKTSPELSESCTWFPESYVI
YPTDEREVFLAAYNRRREGREGNVWIAKILISSEASELLDFIDEQGQVHV
IQKYLEKPLLLEPGHRKFDIRSWVLVDHLYNIYLYREGVLRTSSEPYNSA
NFQDKTCHLTNHCIQKNYGRYEEGNEMFFEEFNQYLMDALNTTLENSILL
QIKHIIRSCLMCIEPAISTKHLHYQSFQLFGFDFMVDEELKVWLIEVNGA
PACAQKLYAELCQGIVDVAISSVFPLATSIFIKLHH
Ligand information
Ligand ID
ACP
InChI
InChI=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
InChIKey
UFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
Software
SMILES
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(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
Formula
C11 H18 N5 O12 P3
Name
PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBL
CHEMBL133463
DrugBank
DB03909
ZINC
ZINC000008295124
PDB chain
8cld Chain F Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
8cld
A multi-reservoir extruder for time-resolved serial protein crystallography and compound screening at X-ray free-electron lasers.
Resolution
3.2 Å
Binding residue
(original residue number in PDB)
K74 K150 Q183 Y185 L186 R222 T241 N242 D318 E331
Binding residue
(residue number reindexed from 1)
K74 K128 Q152 Y154 L155 R191 T210 N211 D283 E296
Annotation score
3
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
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Molecular Function
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Biological Process
External links
PDB
RCSB:8cld
,
PDBe:8cld
,
PDBj:8cld
PDBsum
8cld
PubMed
38042952
UniProt
A0A8V0Z8P0
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