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Structure of PDB 4ih3 Chain F Binding Site BS02

Receptor Information
>4ih3 Chain F (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 F 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 L296
Binding residue
(residue number reindexed from 1)		R47 P77 H174 W191 D291 L296
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.82,Ki=15.2uM
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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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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