Structure of PDB 4i5v Chain B Binding Site BS01

Receptor Information
>4i5v Chain B (length=295) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIEENLKQKIHDKFVAAKKNGHLKVTHAESKKLKDPQTTTQYWVTFAPSL
ALKPDPFANPDEELVVTEDLNGDGEYKLLLNKFPVVPEHSLLVTSEFKDQ
RSALTPSDLMTAYNVLCSLQGDKDDDVTCERYLVFYNCGPHSGSSQDHKA
LQIMQMPEKFIPFQDVLCNGKDHFLPTFNAEPLQDDKVSFAHFVLPLPES
SDQVDEDLLAMCYVSLMQRALTFFTKSYNVLLTKKWICVVPRSHAKSGPP
LMLNINSTGYCGMILVKDREKLENLTEDPHLVDKSLLQCGFPNTA
Ligand information
Ligand IDB4P
InChIInChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyYOAHKNVSNCMZGQ-XPWFQUROSA-N
SMILES
SoftwareSMILES
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)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N
FormulaC20 H28 N10 O19 P4
NameBIS(ADENOSINE)-5'-TETRAPHOSPHATE
ChEMBLCHEMBL339385
DrugBank
ZINCZINC000096014967
PDB chain4i5v Chain B 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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PDB4i5v Structures of yeast Apa2 reveal catalytic insights into a canonical AP4A phosphorylase of the histidine triad superfamily
Resolution2.696 Å
Binding residue
(original residue number in PDB)		P67 N92 K93 F94 V96 N148 G154 S155 S156 Q157 Q163 M165 N277 T279 M284
Binding residue
(residue number reindexed from 1)		P56 N81 K82 F83 V85 N137 G143 S144 S145 Q146 Q152 M154 N256 T258 M263
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.7.5: sulfate adenylyltransferase (ADP).
2.7.7.53: ATP adenylyltransferase.
Gene Ontology
Molecular Function
GO:0003877 ATP:ADP adenylyltransferase activity
GO:0004780 sulfate adenylyltransferase (ADP) activity
GO:0005524 ATP binding
GO:0008796 bis(5'-nucleosyl)-tetraphosphatase activity
GO:0016779 nucleotidyltransferase activity
GO:0016787 hydrolase activity
GO:0033699 DNA 5'-adenosine monophosphate hydrolase activity
Biological Process
GO:0009117 nucleotide metabolic process
GO:0009164 nucleoside catabolic process
GO:0009165 nucleotide biosynthetic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4i5v, PDBe:4i5v, PDBj:4i5v
PDBsum4i5v
PubMed23628156
UniProtP22108|APA2_YEAST Diadenosine 5',5'''-P1,P4-tetraphosphate phosphorylase 2 (Gene Name=APA2)

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