Structure of PDB 1kji Chain A Binding Site BS02

Receptor Information
>1kji Chain A (length=389) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLLGTALRPAATRVMLLGSGELGKEVAIECQRLGVEVIAVDRYADAPAMH
VAHRSHVINMLDGDALRRVVELEKPHYIVPEIEAIATDMLIQLEEEGLNV
VPCARATKLTMNREGIRRLAAEELQLPTSTYRFADSESLFREAVADIGYP
CIVKPVMSSSGKGQTFIRSAEQLAQAWKYAQQGGRAGRVIVEGVVKFDFE
ITLLTVSAVDGVHFCAPVGHRQEDGDYRESWQPQQMSPLALERAQEIARK
VVLALGGYGLFGVELFVCGDEVIFSEVSPRPHDTGMVTLISQDLSEFALH
VRAFLGLPVGGIRQYGPAASAVILPQLTSQNVTFDNVQNAVGADLQIRLF
GKPEIDGSRRLGVALATAESVVDAIERAKHAAGQVKVQG
Ligand information
Ligand IDACP
InChIInChI=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
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(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
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain1kji Chain A Residue 1 [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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PDB1kji 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 I153 K155 S160 S161 G162 Q165 E195 V198 E203 Q225 E267 F269 E279
Binding residue
(residue number reindexed from 1)		R113 I152 K154 S159 S160 G161 Q164 E192 V195 E200 Q222 E264 F266 E276
Annotation score3
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 E264 E276 D283 T284 R360
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:1kji, PDBe:1kji, PDBj:1kji
PDBsum1kji
PubMed11953435
UniProtP33221|PURT_ECOLI Formate-dependent phosphoribosylglycinamide formyltransferase (Gene Name=purT)

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