Structure of PDB 4ntk Chain C Binding Site BS03

Receptor Information
>4ntk Chain C (length=119) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSTTLFKDFTFEAAHRLPHVPEGHKAGRLHGHSFMVRLEITGEVDPHTGW
IIDFAELKAAFKPTYERLDHHYLNDIPGLENPTSEVLAKWIWDQVKPVVP
LLSAVMVKETCTAGCIYRG
Ligand information
Ligand IDZSP
InChIInChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h15-16H,2H2,1H3,(H4,10,11,13,14,17)/b6-3-
InChIKeyFYDGMRRMOMSOLR-UTCJRWHESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C/C(=C(\C1=NC2=C(NC1)N=C(NC2=O)N)/O)/O
CACTVS 3.385CC(O)=C(O)C1=NC2=C(NC1)N=C(N)NC2=O
CACTVS 3.385CC(/O)=C(O)\C1=NC2=C(NC1)N=C(N)NC2=O
OpenEye OEToolkits 1.7.6CC(=C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O
ACDLabs 12.01O=C1C=2N=C(C(\O)=C(\O)C)CNC=2N=C(N)N1
FormulaC9 H11 N5 O3
Name2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3H)-one;
Sepiapterin (enol-form)
ChEMBL
DrugBank
ZINCZINC000103562712
PDB chain4ntk Chain F Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ntk 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.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W51 I53 D54 F55
Binding residue
(residue number reindexed from 1)		W50 I52 D53 F54
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H31 H33 E110
Catalytic site (residue number reindexed from 1) H30 H32 E109
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:4ntk, PDBe:4ntk, PDBj:4ntk
PDBsum4ntk
PubMed24990950
UniProtP65870|QUED_ECOLI 6-carboxy-5,6,7,8-tetrahydropterin synthase (Gene Name=queD)

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