Structure of PDB 4cw3 Chain A Binding Site BS01

Receptor Information
>4cw3 Chain A (length=301) Species: 5059 (Aspergillus flavus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAVKAARYGKDNVRVYKVHKDEKTGVQTVYEMTVCVLLEGEIETSYTKAD
NSVIVATDSIKNTIYITAKQNPVTPPELFGSILGTHFIEKYNHIHAAHVN
IVCHRWTRMDIDGKPHPHSFIRDSEEKRNVQVDVVEGKGIDIKSSLSGLT
VLKSTNSQFWGFLRDEYTTLKETWDRILSTDVDATWQWKNFSGLQEVRSH
VPKFDATWATAREVTLKTFAEDNSASVQATMYKMAEQILARQQLIETVEY
SLPNKHYFEIDLSWHKGLQNTGKNAEVFAPQSDPNGLIKCTVGRSSLKSK
L
Ligand information
Ligand IDXDS
InChIInChI=1S/C6H6N4O5/c1-10-2-6(15-14,9-5(10)13)3(11)8-4(12)7-2/h14H,1H3,(H,9,13)(H,8,11,12)/t6-/m0/s1
InChIKeyJQXTWGOGXIASQD-LURJTMIESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N[C@@]2(OO)C(=O)NC(=O)N=C12
OpenEye OEToolkits 1.7.6CN1C2=NC(=O)NC(=O)C2(NC1=O)OO
CACTVS 3.385CN1C(=O)N[C]2(OO)C(=O)NC(=O)N=C12
OpenEye OEToolkits 1.7.6CN1C2=NC(=O)NC(=O)[C@@]2(NC1=O)OO
ACDLabs 12.01O=C2N=C1N(C(=O)NC1(OO)C(=O)N2)C
FormulaC6 H6 N4 O5
Name(5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione
ChEMBL
DrugBank
ZINCZINC000223254619
PDB chain4cw3 Chain A Residue 1302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cw3 Direct evidence for a peroxide intermediate and a reactive enzyme-substrate-dioxygen configuration in a cofactor-free oxidase.
Resolution1.34 Å
Binding residue
(original residue number in PDB)		F159 L170 R176 S226 V227 Q228 N254
Binding residue
(residue number reindexed from 1)		F159 L170 R176 S226 V227 Q228 N254
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K10 T57 R176 Q228 H256
Catalytic site (residue number reindexed from 1) K10 T57 R176 Q228 H256
Enzyme Commision number 1.7.3.3: factor independent urate hydroxylase.
Gene Ontology
Molecular Function
GO:0004846 urate oxidase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0006145 purine nucleobase catabolic process
GO:0019628 urate catabolic process
Cellular Component
GO:0005777 peroxisome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4cw3, PDBe:4cw3, PDBj:4cw3
PDBsum4cw3
PubMed25314114
UniProtQ00511|URIC_ASPFL Uricase (Gene Name=uaZ)

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