Structure of PDB 5ff3 Chain A Binding Site BS04

Receptor Information
>5ff3 Chain A (length=347) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTGREILEKLERREFTREVLKEALSINDRGFNEALFKLADEIRRKYVGDE
VHIRAIIEFSNVCRKNCLYCGLRRDNKNLKRYRMTPEEIVERARLAVQFG
AKTIVLQSGEDPYYMPDVISDIVKEIKKMGVAVTLSLGEWPREYYEKWKE
AGADRYLLRHETANPVLHRKLRPDTSFENRLNCLLTLKELGYETGAGSMV
GLPGQTIDDLVDDLLFLKEHDFDMVGIGPFIPHPDTPLANEKKGDFTLTL
KMVALTRILLPDSNIPATTAMGTIVPGGREITLRCGANVIMPNWTPSPYR
QLYQLYPGKICVFEKDTACIPCVMKMIELLGRKPGRDWGGRKRVFET
Ligand information
Ligand IDPRS
InChIInChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
InChIKeyDZLNHFMRPBPULJ-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H](NCS1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CSCN1
CACTVS 3.341OC(=O)[CH]1CSCN1
ACDLabs 10.04O=C(O)C1NCSC1
OpenEye OEToolkits 1.5.0C1C(NCS1)C(=O)O
FormulaC4 H7 N O2 S
NameTHIOPROLINE
ChEMBLCHEMBL1235440
DrugBankDB02846
ZINCZINC000000967473
PDB chain5ff3 Chain A Residue 413 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ff3 Carbon-sulfur bond-forming reaction catalysed by the radical SAM enzyme HydE.
Resolution1.18 Å
Binding residue
(original residue number in PDB)		R159 T269 A270 Y306
Binding residue
(residue number reindexed from 1)		R159 T269 A270 Y306
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C63 C67 C70 V105 T134 G195 P266
Catalytic site (residue number reindexed from 1) C63 C67 C70 V105 T134 G195 P266
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ff3, PDBe:5ff3, PDBj:5ff3
PDBsum5ff3
PubMed27102684
UniProtQ9X0Z6|HYDE_THEMA [FeFe] hydrogenase maturase subunit HydE (Gene Name=TM_1269)

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