Structure of PDB 1kjq Chain B Binding Site BS01

Receptor Information
>1kjq Chain B (length=385) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLLGTALRPAATRVMLLGSGELGKEVAIECQRLGVEVIAVDRYADAPAMH
VAHRSHVINMLDGDALRRVVELEKPHYIVPEIEAIATDMLIQLEEEGLNV
VPCARATKLTMNREGIRRLAAEELQLPTSTYRFADSESLFREAVADIGYP
CIVKPVMSGQTFIRSAEQLAQAWKYAQQGAGAGRVIVEGVVKFDFEITLL
TVSAVDGVHFCAPVGHRQEDGDYRESWQPQQMSPLALERAQEIARKVVLA
LGGYGLFGVELFVCGDEVIFSEVSPRPHDTGMVTLISQDLSEFALHVRAF
LGLPVGGIRQYGPAASAVILPQLTSQNVTFDNVQNAVGADLQIRLFGKPE
IDGSRRLGVALATAESVVDAIERAKHAAGQVKVQG
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-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)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1kjq Chain B Residue 397 [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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PDB1kjq PurT-encoded glycinamide ribonucleotide transformylase. Accommodation of adenosine nucleotide analogs within the active site.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		R114 I153 K155 V198 E203 Q225 F269 E279
Binding residue
(residue number reindexed from 1)		R113 I152 K154 V191 E196 Q218 F262 E272
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E115 K155 E267 E279 D286 T287 R363
Catalytic site (residue number reindexed from 1) E114 K154 E260 E272 D279 T280 R356
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:1kjq, PDBe:1kjq, PDBj:1kjq
PDBsum1kjq
PubMed11953435
UniProtP33221|PURT_ECOLI Formate-dependent phosphoribosylglycinamide formyltransferase (Gene Name=purT)

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