Structure of PDB 4ih3 Chain E Binding Site BS02

Receptor Information
>4ih3 Chain E (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIDIHSHILPKEWPDLKKRFGYGGWVQLQHHSKGEAKLLKDGKVFRVVR
ENCWDPEVRIREMDQKGVTVQALSTVPVMFSYWAKPEDTLNLCQLLNNDL
ASTVVSYPRRFVGLGTLPMQAPELAVKEMERCVKELGFPGVQIGTHVNEW
DLNAQELFPVYAAAERLKCSLFVHPWDMQMDGRMAKYWLPWLVGMPAETT
IAICSMIMGGVFEKFPKLKVCFAHGGGAFPFTVGRISHGFSMRPDLCAQD
NPMNPKKYLGSFYTDALVHDPLSLKLLTDVIGKDKVILGTDYPFPLGELE
PGKLIESMEEFDEETKNKLKAGNALAFLGLER
Ligand information
Ligand IDPDC
InChIInChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKeyWJJMNDUMQPNECX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1nc(C(=O)O)ccc1
CACTVS 3.341OC(=O)c1cccc(n1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(nc(c1)C(=O)O)C(=O)O
FormulaC7 H5 N O4
NamePYRIDINE-2,6-DICARBOXYLIC ACID;
DIPICOLINIC ACID
ChEMBLCHEMBL284104
DrugBankDB04267
ZINCZINC000000105246
PDB chain4ih3 Chain E Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ih3 Human alpha-amino-beta-carboxymuconate-epsilon-semialdehyde decarboxylase (ACMSD): A structural and mechanistic unveiling.
Resolution2.493 Å
Binding residue
(original residue number in PDB)		R47 P77 H174 W191 D291 F294 L296
Binding residue
(residue number reindexed from 1)		R47 P77 H174 W191 D291 F294 L296
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.45: aminocarboxymuconate-semialdehyde decarboxylase.
Gene Ontology
Molecular Function
GO:0001760 aminocarboxymuconate-semialdehyde decarboxylase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016831 carboxy-lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006569 tryptophan catabolic process
GO:0019748 secondary metabolic process
GO:1904985 negative regulation of quinolinate biosynthetic process
GO:1905004 picolinic acid biosynthetic process
GO:1905012 regulation of 'de novo' NAD biosynthetic process from tryptophan
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:4ih3, PDBe:4ih3, PDBj:4ih3
PDBsum4ih3
PubMed25392945
UniProtQ8TDX5|ACMSD_HUMAN 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (Gene Name=ACMSD)

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