Structure of PDB 5a30 Chain A Binding Site BS01

Receptor Information
>5a30 Chain A (length=463) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKTFTEVQTERLEQADRSVLIKCPSKLNEKKLLQYLSSHGKIDNYFFFEN
RGIHALIEFSEKSSVASLQAVTGIPKHVVPYKSRLFTFTLKNPGSQAAEE
RPVKISPQSHIPVNELIPKLCHADSISSQMYILLNEYQLTEENIKLRYLA
CSLVRDFARAYFPDSTVKPFGSSVNTFGKLGCDVDMFLDFHKGPFEMEYQ
MKRLPSERLATQKILSIIGDCLDNFGPGYSSVQKILNARCPLVKFSHQPT
GFQCDLSVSNSIAIRCSELLYIYGCLDPRVRALVFSLRCWARVHGLTNSV
PGTWITNFSLTMMIMFFLQKRSPPIIPTLDQLKELADEKDKHVIGGYDCS
FVSDLSKIKPTKNTETLDELLCDFFQYFGNFDFRKNSLNLRKGKEVNKPE
SSPLYIWDPFEQDLNISKNVNQPQLEKFVAMARESAWILQKEDKTQQMIN
KEPWGLAAVLIPF
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain5a30 Chain A Residue 1529 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a30 Structure of Mitochondrial Poly(A) RNA Polymerase Reveals the Structural Basis for Dimerization, ATP Selectivity and the Spax4 Disease Phenotype.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		F224 G225 S226 D239 A327 N371 F372 I480
Binding residue
(residue number reindexed from 1)		F170 G171 S172 D185 A263 N307 F308 I416
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G283 G290 K298 I408 S465
Catalytic site (residue number reindexed from 1) G219 G226 K234 I344 S401
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0002134 UTP binding
GO:0005524 ATP binding
GO:0005525 GTP binding
GO:0016740 transferase activity
GO:0030145 manganese ion binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:1990817 poly(A) RNA polymerase activity
Biological Process
GO:0000965 mitochondrial RNA 3'-end processing
GO:0016070 RNA metabolic process
GO:0071044 histone mRNA catabolic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5a30, PDBe:5a30, PDBj:5a30
PDBsum5a30
PubMed26319014
UniProtF1NBW0

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