Structure of PDB 4tpu Chain A Binding Site BS01

Receptor Information
>4tpu Chain A (length=169) Species: 188937 (Methanosarcina acetivorans C2A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVDKVYRRLNQEVEKSGYHLNPDVEFTKELVRGLLANERRYGYWSCPCRL
SADNKEEDLDIICPCYYRDPDLNDYGACYCALYVSDEVIRGEKEVESIPE
RRPPREKREAIRAEEASRAEMMETMEFTGKLSKPVWRCKVCGYLCAMDEA
PGVCPICKARKERFERFMH
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain4tpu Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tpu Structural and Biochemical Characterization of a Ferredoxin:Thioredoxin Reductase-like Enzyme from Methanosarcina acetivorans.
Resolution2.355 Å
Binding residue
(original residue number in PDB)		C50 P51 R53 C67 P68 C69 C82 Y83 C84 L86 Y87
Binding residue
(residue number reindexed from 1)		C46 P47 R49 C63 P64 C65 C78 Y79 C80 L82 Y83
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.7.2: ferredoxin:thioredoxin reductase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0016730 oxidoreductase activity, acting on iron-sulfur proteins as donors
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0103012 ferredoxin-thioredoxin reductase activity

View graph for
Molecular Function
External links
PDB RCSB:4tpu, PDBe:4tpu, PDBj:4tpu
PDBsum4tpu
PubMed25915695
UniProtQ8TQ92

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