Structure of PDB 8qml Chain A Binding Site BS02

Receptor Information
>8qml Chain A (length=346) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGREILEKLERREFTREVLKEALSINDRGFNEALFKLADEIRRKYVGDEV
HIRAIIEFSNVCRKNCLYCGLRRDNKNLKRYRMTPEEIVERARLAVQFGA
KTIVLQSGEDPYYMPDVISDIVKEIKKMGVAVTLSLGEWPREYYEKWKEA
GADRYLLRHETANPVLHRKLRPDTSFENRLNCLLTLKELGYETGAGSMVG
LPGQTIDDLVDDLLFLKEHDFDMVGIGPFIPHPDTPLANEKKGDFTLTLK
MVALTRILLPDSNIPATTAMGTIVPGGREITLRCGANVIMPNWTPSPYRQ
LYQLYPGKISVFEKDTASIPSVMKMIELLGRKPGRDWGGRKRVFET
Ligand information
Ligand ID41K
InChIInChI=1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6+/m0/s1
InChIKeyJCAKCGQZNBEITC-BBIVZNJYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@]1(N[C@@H](CS1)C(O)=O)C(O)=O
CACTVS 3.385C[C]1(N[CH](CS1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CC1(NC(CS1)C(=O)O)C(=O)O
OpenEye OEToolkits 1.9.2C[C@]1(N[C@@H](CS1)C(=O)O)C(=O)O
ACDLabs 12.01O=C(O)C1(SCC(C(=O)O)N1)C
FormulaC6 H9 N O4 S
Name(2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
ChEMBL
DrugBank
ZINCZINC000001701053
PDB chain8qml Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8qml Maturation of the [FeFe]-Hydrogenase: Direct Transfer of the ( kappa 3-cysteinate)FeII(CN)(CO)2 Complex-B from HydG to HydE.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R159 T268 T269 A270 M291 Y306
Binding residue
(residue number reindexed from 1)		R158 T267 T268 A269 M290 Y305
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.-.-
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0042364 water-soluble vitamin biosynthetic process
GO:0044272 sulfur compound biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8qml, PDBe:8qml, PDBj:8qml
PDBsum8qml
PubMed37962296
UniProtQ9X0Z6|HYDE_THEMA [FeFe] hydrogenase maturase subunit HydE (Gene Name=TM_1269)

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