Structure of PDB 3dcj Chain B Binding Site BS01

Receptor Information
>3dcj Chain B (length=205) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLRVPPSAPARLVVLASGTGSLLRSLLDAAVGDYPARVVAVGVDRECRAA
EIAAEASVPVFTVRLADHPSRDAWDVAITAATAAHEPDLVVSAGFMRILG
PQFLSRFYGRTLNTHPALLPAFPGTHGVADALAYGVKVTGATVHLVDAGT
DTGPILAQQPVPVLDGDDEETLHERIKVTERRLLVAAVAALATHGVTVVG
RTATM
Ligand information
Ligand IDTHH
InChIInChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1
InChIKeyZNOVTXRBGFNYRX-STQMWFEESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)CNc3nc(N)nc(O)c13
CACTVS 3.341CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc3nc(N)nc(O)c13
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(c3c(nc(nc3NC2)N)O)C)CCC(=O)O
OpenEye OEToolkits 1.5.0CN1c2c(nc(nc2O)N)NCC1CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0CN1c2c(nc(nc2O)N)NC[C@@H]1CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H25 N7 O6
NameN-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID;
5-METHYLTETRAHYDROFOLATE
ChEMBLCHEMBL1231574
DrugBankDB11256
ZINCZINC000002005305
PDB chain3dcj Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dcj Structures of glycinamide ribonucleotide transformylase (PurN) from Mycobacterium tuberculosis reveal a novel dimer with relevance to drug discovery.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R100 I101 L102 N116 V149 D150 G152
Binding residue
(residue number reindexed from 1)		R97 I98 L99 N113 V146 D147 G149
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) N116 H118 T145 D154
Catalytic site (residue number reindexed from 1) N113 H115 T142 D151
Enzyme Commision number 2.1.2.2: phosphoribosylglycinamide formyltransferase 1.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004644 phosphoribosylglycinamide formyltransferase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0009058 biosynthetic process
GO:0046653 tetrahydrofolate metabolic process
Cellular Component
GO:0005737 cytoplasm
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:3dcj, PDBe:3dcj, PDBj:3dcj
PDBsum3dcj
PubMed19394344
UniProtP9WHM5|PUR3_MYCTU Phosphoribosylglycinamide formyltransferase (Gene Name=purN)

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