Structure of PDB 4m8d Chain D Binding Site BS01

Receptor Information
>4m8d Chain D (length=263) Species: 384765 (Roseibium aggregatum IAM 12614) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSAQSALSGLGAKLLSGEVEVVDCTGVLGPNTPILQLPPDFAKNTPKVEI
HKISEYDSDGPFFAWNWMVLGEHSGTHFDAPHHWITGKDYSDGFTDTLDV
QRLIAPVNVIDCSKESAADPDFLLTADLIKAWEAEHGEIGAGEWVVMRTD
WDKRAGDEAAFLNADETGPHSPGPTPDAIEYLLSKKIVGWGSQCIGTDAG
QAGGMEPPFPAHNLLHRDNCFGLASLANLDKLPAKGAILIAAPLKIERGT
GSPIRALALVPKA
Ligand information
Ligand ID23J
InChIInChI=1S/C8H6O3S/c9-7(8(10)11)5-3-1-2-4-6(5)12/h1-4,12H,(H,10,11)
InChIKeyQAZZLGCIPWJVRJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)C(=O)O)S
CACTVS 3.385OC(=O)C(=O)c1ccccc1S
ACDLabs 12.01O=C(c1ccccc1S)C(=O)O
FormulaC8 H6 O3 S
Nameoxo(2-sulfanylphenyl)acetic acid
ChEMBL
DrugBank
ZINC
PDB chain4m8d Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m8d A proton wire and water channel revealed in the crystal structure of isatin hydrolase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F63 W65
Binding residue
(residue number reindexed from 1)		F63 W65
Annotation score2
Binding affinityMOAD: ic50~10uM
Enzymatic activity
Enzyme Commision number 3.5.2.20: isatin hydrolase.
Gene Ontology
Molecular Function
GO:0004061 arylformamidase activity
GO:0016787 hydrolase activity
GO:0016812 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0019441 tryptophan catabolic process to kynurenine

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4m8d, PDBe:4m8d, PDBj:4m8d
PDBsum4m8d
PubMed24917679
UniProtA0NLY7|ISAHY_ROSAI Isatin hydrolase (Gene Name=SIAM614_09648)

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