Structure of PDB 4aql Chain A Binding Site BS01

Receptor Information
>4aql Chain A (length=442) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAHIFRGTFVHSTWTCPMEVLRDHLLGVSDSGKIVFLEEASQQEKLAKEW
CFKPCEIRELSHHEFFMPGLVDTHIHASQYSFAGSSIDLPLLEWLTKYTF
PAEHRFQNIDFAEEVYTRVVRRTLKNGTTTACYFATIHTDSSLLLADITD
KFGQRAFVGKVCMDLNDTFPEYKETTEESIKETERFVSEMLQKNYSRVKP
IVTPRFSLSCSETLMGELGNIAKTRDLHIQSHISENRDEVEAVKNLYPSY
KNYTSVYDKNNLLTNKTVMAHGCYLSAEELNVFHERGASIAHCPNSNLSL
SSGFLNVLEVLKHEVKIGLGTDVAGGYSYSMLDAIRRAVMVSNILLINKV
NEKSLTLKEVFRLATLGGSQALGLDGEIGNFEVGKEFDAILINPKASDSP
IDLFYGDFFGDISEAVIQKFLYLGDDRNIEEVYVGGKQVVPF
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4aql Chain A Residue 1451 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aql Pan-Pathway Based Interaction Profiling of Fda-Approved Nucleoside and Nucleobase Analogs with Enzymes of the Human Nucleotide Metabolism.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		H82 H84 H240 D330
Binding residue
(residue number reindexed from 1)		H74 H76 H232 D322
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.4.3: guanine deaminase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008892 guanine deaminase activity
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0046872 metal ion binding
Biological Process
GO:0000255 allantoin metabolic process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006147 guanine catabolic process
GO:0006161 deoxyguanosine catabolic process
GO:0007399 nervous system development
GO:0043605 amide catabolic process
GO:0046038 GMP catabolic process
GO:0046055 dGMP catabolic process
GO:0046098 guanine metabolic process
Cellular Component
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:4aql, PDBe:4aql, PDBj:4aql
PDBsum4aql
PubMed22662200
UniProtQ9Y2T3|GUAD_HUMAN Guanine deaminase (Gene Name=GDA)

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