Structure of PDB 1jnr Chain D Binding Site BS01

Receptor Information
>1jnr Chain D (length=149) Species: 224325 (Archaeoglobus fulgidus DSM 4304) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSFVNPEKCDGCKALERTACEYICPNDLMTLDKEKMKAYNREPDMCWECY
SCVKMCPQGAIDVRGYVDYSPLGGACVPMRGTSDIMWTVKYRNGKVLRFK
FAIRTTPWGSIQPFEGFPEPTEEALKSELLAGEPEIIGTSEFPQVKKKA
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 chain1jnr Chain D Residue 3100 [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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PDB1jnr Structure of adenylylsulfate reductase from the hyperthermophilic Archaeoglobus fulgidus at 1.6-A resolution
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S3 C25 L29 M30 C47 E49 C50 Y51 C53
Binding residue
(residue number reindexed from 1)		S2 C24 L28 M29 C46 E48 C49 Y50 C52
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) W48
Catalytic site (residue number reindexed from 1) W47
Enzyme Commision number 1.8.99.2: adenylyl-sulfate reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:1jnr, PDBe:1jnr, PDBj:1jnr
PDBsum1jnr
PubMed11842205
UniProtO28604

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