Structure of PDB 5a2w Chain B Binding Site BS01

Receptor Information
>5a2w Chain B (length=467) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTFTEVQTERLEQADRSVLIKCPSKLNEKKLLQYLSSHGKIDNYFFFENR
GIHALIEFSEKSSVASLQAVTGIPKAAEHHVVPYKSRLFTFTLKNPGSQA
AEERPVKISPQSHIPVNELIPKLCHADSISSQMYILLNEYQLTEENIKLR
YLACSLVRDFARAYFPDSTVKPFGSSVNTFGKLGCDVDMFLDFHKKGPFE
MEYQMKRLPSERLATQKILSIIGDCLDNFGPGYSSVQKILNARCPLVKFS
HQPTGFQCDLSVSNSIAIRCSELLYIYGCLDPRVRALVFSLRCWARVHGL
TNSVPGTWITNFSLTMMIMFFLQKRSPPIIPTLDQLKELADEKDKHVIGG
YDCSFVSDLSKIKPTKNTETLDELLCDFFQYFGNFDFRKNSLNLRKGKEV
NKPESSPLYIWNPFEQDLNISKNVNQPQLEKFVAMARESAWILQKEDKTQ
QMINKEPWGLAAVLIPF
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 chain5a2w Chain B Residue 1528 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a2w Structure of Mitochondrial Poly(A) RNA Polymerase Reveals the Structural Basis for Dimerization, ATP Selectivity and the Spax4 Disease Phenotype.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F224 S226 D237 D239 F372 I480
Binding residue
(residue number reindexed from 1)		F173 S175 D186 D188 F312 I420
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G283 G290 K298 I408 S465
Catalytic site (residue number reindexed from 1) G223 G230 K238 I348 S405
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:5a2w, PDBe:5a2w, PDBj:5a2w
PDBsum5a2w
PubMed26319014
UniProtF1NBW0

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