Structure of PDB 4ntm Chain A Binding Site BS02

Receptor Information
>4ntm Chain A (length=114) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMSTTLFKDFTFEAAHRLPHCGRLHGHSFMVRLEITGEVDPHTGWIIDFA
ELKAAFKPTYERLDHHYLNDIPGLENPTSEVLAKWIWDQVKPVVPLLSAV
MVKETCTAGCIYRG
Ligand information
Ligand ID2K8
InChIInChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/t2-/m1/s1
InChIKeyQSIYONWVWDSRRO-UWTATZPHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C2NC1=C(N=C(N)NC1=O)NC2
OpenEye OEToolkits 1.7.6C1[C@@H](NC2=C(N1)N=C(NC2=O)N)C(=O)O
CACTVS 3.385NC1=NC2=C(N[C@H](CN2)C(O)=O)C(=O)N1
OpenEye OEToolkits 1.7.6C1C(NC2=C(N1)N=C(NC2=O)N)C(=O)O
CACTVS 3.385NC1=NC2=C(N[CH](CN2)C(O)=O)C(=O)N1
FormulaC7 H9 N5 O3
Name(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid;
6-carboxy-5,6,7,8-tetrahydropterin
ChEMBL
DrugBank
ZINCZINC000062238705
PDB chain4ntm Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ntm Biochemical and Structural Studies of 6-Carboxy-5,6,7,8-tetrahydropterin Synthase Reveal the Molecular Basis of Catalytic Promiscuity within the Tunnel-fold Superfamily.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H16 T84 S85 E86 E110
Binding residue
(residue number reindexed from 1)		H16 T78 S79 E80 E104
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C27 H31 H33 E110
Catalytic site (residue number reindexed from 1) C21 H25 H27 E104
Enzyme Commision number 4.1.2.50: 6-carboxytetrahydropterin synthase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0070497 6-carboxy-5,6,7,8-tetrahydropterin synthase activity
Biological Process
GO:0008616 queuosine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ntm, PDBe:4ntm, PDBj:4ntm
PDBsum4ntm
PubMed24990950
UniProtP65870|QUED_ECOLI 6-carboxy-5,6,7,8-tetrahydropterin synthase (Gene Name=queD)

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