Structure of PDB 5ff4 Chain A Binding Site BS01

Receptor Information
>5ff4 Chain A (length=346) Species: 2336 (Thermotoga maritima) [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 IDSFS
InChIInChI=1S/4Fe.4HSe/h;;;;4*1H
InChIKeyHSQOKLBIIKAQNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2[Fe]12[Se]3[Fe]4[Se]1[Fe]5[Se]2[Fe]3[Se]45
CACTVS 3.385[Fe]1[Se][Fe][Se]1.[Fe]2[Se][Fe][Se]2
FormulaFe4 Se4
NameFe4-Se4 cluster
ChEMBL
DrugBank
ZINC
PDB chain5ff4 Chain A Residue 401 [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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PDB5ff4 Carbon-sulfur bond-forming reaction catalysed by the radical SAM enzyme HydE.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		C63 K65 C67 C70 L72 R73
Binding residue
(residue number reindexed from 1)		C62 K64 C66 C69 L71 R72
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C63 C67 C70 V105 T134 G195 P266
Catalytic site (residue number reindexed from 1) C62 C66 C69 V104 T133 G194 P265
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:5ff4, PDBe:5ff4, PDBj:5ff4
PDBsum5ff4
PubMed27102684
UniProtQ9X0Z6|HYDE_THEMA [FeFe] hydrogenase maturase subunit HydE (Gene Name=TM_1269)

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