Structure of PDB 4njk Chain A Binding Site BS03

Receptor Information
>4njk Chain A (length=209) Species: 395019 (Burkholderia multivorans ATCC 17616) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYAVKEIFYTLQGEGANAGRPAVFCRFAGCNLWSGREEDRAQAVCRFCDT
DFVGTDGENGGKFKDADALVATIAGLWPAGEAHRFVVCTGGEPMLQLDQP
LVDALHAAGFGIAIETNGSLPVLESIDWICVSPKADAPLVVTKGNELKVV
IPQDNQRLADYAKLDFEYFLVQPMDGPSRDLNTKLAIDWCKRHPQWRLSM
QTHKYLNIP
Ligand information
Ligand ID2KA
InChIInChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)
InChIKeyXIUIRSLBMMTDSK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2[nH]cc(C(O)=O)c2C(=O)N1
ACDLabs 12.01O=C(O)c1cnc2N=C(N)NC(=O)c12
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)N=C(NC2=O)N)C(=O)O
FormulaC7 H6 N4 O3
Name2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000045800802
PDB chain4njk Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4njk Radical SAM enzyme QueE defines a new minimal core fold and metal-dependent mechanism.
Resolution1.911 Å
Binding residue
(original residue number in PDB)		Q13 G14 F25 R27 T90 H204 P210
Binding residue
(residue number reindexed from 1)		Q12 G13 F24 R26 T89 H203 P209
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) F25 C31 C46 C49 D50 T51 E116 H204
Catalytic site (residue number reindexed from 1) F24 C30 C45 C48 D49 T50 E115 H203
Enzyme Commision number 4.3.99.3: 7-carboxy-7-deazaguanine synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0016840 carbon-nitrogen lyase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:1904047 S-adenosyl-L-methionine binding
Biological Process
GO:0008616 queuosine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4njk, PDBe:4njk, PDBj:4njk
PDBsum4njk
PubMed24362703
UniProtA0A0H3KB22|QUEE_BURM1 7-carboxy-7-deazaguanine synthase (Gene Name=queE)

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