Structure of PDB 1cde Chain C Binding Site BS02

Receptor Information
>1cde Chain C (length=209) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAG
IATHTLIASAFDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHY
AGRLLNIHPSLLPKYPGLHTHRQALENGDEEHGTSVHFVTDELDGGPVIL
QAKVPVFAGDSEDDITARVQTQEHAIYPLVISWFADGRLKMHENAAWLDG
QRLPPQGYA
Ligand information
Ligand IDDZF
InChIInChI=1S/C20H20N6O6/c21-20-25-16-13(18(30)26-20)7-10(9-23-16)8-22-12-3-1-11(2-4-12)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,7,9,14,22H,5-6,8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,23,25,26,30)/t14-/m0/s1
InChIKeyNFARHPAOOHOWAL-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1
CACTVS 3.341NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCc2cnc3NC(=NC(=O)c3c2)N)CCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cc3c(nc2)NC(=NC3=O)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cc3c(nc2)NC(=NC3=O)N
FormulaC20 H20 N6 O6
Name5-DEAZAFOLIC ACID
ChEMBL
DrugBank
ZINC
PDB chain1cde Chain C Residue 225 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cde Structures of apo and complexed Escherichia coli glycinamide ribonucleotide transformylase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M89 R90 I91 L92 V139 T140 L143 D144
Binding residue
(residue number reindexed from 1)		M89 R90 I91 L92 V139 T140 L143 D144
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) N106 H108 S135 D144
Catalytic site (residue number reindexed from 1) N106 H108 S135 D144
Enzyme Commision number 2.1.2.2: phosphoribosylglycinamide formyltransferase 1.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004644 phosphoribosylglycinamide formyltransferase activity
GO:0016740 transferase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0006974 DNA damage response
GO:0009058 biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1cde, PDBe:1cde, PDBj:1cde
PDBsum1cde
PubMed1631098
UniProtP08179|PUR3_ECOLI Phosphoribosylglycinamide formyltransferase (Gene Name=purN)

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