Structure of PDB 4hk6 Chain A Binding Site BS02

Receptor Information
>4hk6 Chain A (length=369) Species: 73501 (Cordyceps militaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVVVDIHTHMYPPSYIAMLEKRQTIPLVRTFPQADEPRLILLSSELAALD
AALADPAAKLPGRPLSTHFASLAQKMHFMDTNGIRVSVISLANPWFDFLA
PDEAPGIADAVNAEFSDMCAQHVGRLFFFAALPLSAPVDAVKASIERVKN
LKYCRGIILGTSGLGKGLDDPHLLPVFEAVADAKLLVFLHPHYGLPNEVY
GPRSEEYGHVLPLALGFPMETTIAVARMYMAGVFDHVRNLQMLLAHSGGT
LPFLAGRIESCIVHDGHLVKTGKVPKDRRTIWTVLKEQIYLDAVIYSEVG
LQAAIASSGADRLMFGTDHPFFPPIEEDVQGPWDSSRLNAQAVIKAVGEG
SSDAAAVMGLNAVRVLSLK
Ligand information
Ligand ID5NU
InChIInChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
InChIKeyTUARVSWVPPVUGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
ACDLabs 12.01O=C1C([N+]([O-])=O)=CNC(=O)N1
CACTVS 3.370[O-][N+](=O)C1=CNC(=O)NC1=O
FormulaC4 H3 N3 O4
Name5-nitrouracil
ChEMBLCHEMBL323780
DrugBank
ZINCZINC000000967347
PDB chain4hk6 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hk6 Crystal structures of isoorotate decarboxylases reveal a novel catalytic mechanism of 5-carboxyl-uracil decarboxylation and shed light on the search for DNA decarboxylase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H14 R68 N98 H195 L218 F222 H251 D323 F326 F327
Binding residue
(residue number reindexed from 1)		H9 R63 N93 H190 L213 F217 H246 D318 F321 F322
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.66: uracil-5-carboxylate decarboxylase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016831 carboxy-lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0019748 secondary metabolic process
Cellular Component
GO:0005737 cytoplasm
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:4hk6, PDBe:4hk6, PDBj:4hk6
PDBsum4hk6
PubMed23917530
UniProtG3J531

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