Structure of PDB 1kj9 Chain B Binding Site BS02

Receptor Information
>1kj9 Chain B (length=387) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLLGTALRPAATRVMLLGSGELGKEVAIECQRLGVEVIAVDRYADAPAMH
VAHRSHVINMLDGDALRRVVELEKPHYIVPEIEAIATDMLIQLEEEGLNV
VPCARATKLTMNREGIRRLAAEELQLPTSTYRFADSESLFREAVADIGYP
CIVKPVMSSSGKGQTFIRSAEQLAQAWKYAQQGGGRVIVEGVVKFDFEIT
LLTVSAVDGVHFCAPVGHRQEDGDYRESWQPQQMSPLALERAQEIARKVV
LALGGYGLFGVELFVCGDEVIFSEVSPRPHDTGMVTLISQDLSEFALHVR
AFLGLPVGGIRQYGPAASAVILPQLTSQNVTFDNVQNAVGADLQIRLFGK
PEIDGSRRLGVALATAESVVDAIERAKHAAGQVKVQG
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)OP(=O)(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)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain1kj9 Chain B Residue 395 [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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PDB1kj9 PurT-encoded glycinamide ribonucleotide transformylase. Accommodation of adenosine nucleotide analogs within the active site.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R114 K155 S160 S161 G162 E195 E203 E267 F269 E279
Binding residue
(residue number reindexed from 1)		R113 K154 S159 S160 G161 E190 E198 E262 F264 E274
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E115 K155 S160 G162 E267 E279 D286 T287 R363
Catalytic site (residue number reindexed from 1) E114 K154 S159 G161 E262 E274 D281 T282 R358
Enzyme Commision number 6.3.1.21: phosphoribosylglycinamide formyltransferase 2.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004644 phosphoribosylglycinamide formyltransferase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008776 acetate kinase activity
GO:0016742 hydroxymethyl-, formyl- and related transferase activity
GO:0016874 ligase activity
GO:0043815 phosphoribosylglycinamide formyltransferase 2 activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0009152 purine ribonucleotide biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1kj9, PDBe:1kj9, PDBj:1kj9
PDBsum1kj9
PubMed11953435
UniProtP33221|PURT_ECOLI Formate-dependent phosphoribosylglycinamide formyltransferase (Gene Name=purT)

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