Structure of PDB 7gep Chain A Binding Site BS01

Receptor Information
>7gep Chain A (length=469) Species: 37762 (Escherichia coli B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLRCRLPGGVITTKQWQAIDKFAGENTIYGSIRLTNRQTFQFHGILKKNV
KPVHQMLHSVGLDALNDMNRNVLCTSNPYESQLHAEAYEWAKKISEHLLP
RTEPILGQTYLPRKFKTTVVIPPQNDIDLHANDMNFVAIAENGKLVGFNL
LVGGGLSIEHGNKKTYARTASEFGYLPLEHTLAVAEAVVTTQRDWGNRTD
RKNAKTKYTLERVGVETFKAEVERRAGIKFEPIRPYEFTGRGDRIGWVKG
IDDNWHLTLFIENGRILDYPARPLKTGLLEIAKIHKGDFRITANQNLIIA
GVPESEKAKIEKIAKESGLMNAVTPQRENSMACVSFPTCPLAMAEAERFL
PSFIDNIDNLMAKHGVSDEHIVMRVTGCPNGCGRAMLAEVGLVGKAPGRY
NLHLGGNRIGTRIPRMYKENITEPEILASLDELIGRWAKEREAGEGFGDF
TVRAGIIRPVLDPARDLWD
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 chain7gep Chain A Residue 575 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7gep Probing the catalytic mechanism of sulfite reductase by X-ray crystallography: structures of the Escherichia coli hemoprotein in complex with substrates, inhibitors, intermediates, and products.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C434 S436 C440 A443 G478 C479 C483
Binding residue
(residue number reindexed from 1)		C333 S335 C339 A342 G377 C378 C382
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R83 R153 K215 K217 A394 C434 C440 C479 C483
Catalytic site (residue number reindexed from 1) R3 R70 K114 K116 A293 C333 C339 C378 C382
Enzyme Commision number 1.8.1.2: assimilatory sulfite reductase (NADPH).
Gene Ontology
Molecular Function
GO:0004783 sulfite reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0050661 NADP binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0008652 amino acid biosynthetic process
Cellular Component
GO:0009337 sulfite reductase complex (NADPH)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7gep, PDBe:7gep, PDBj:7gep
PDBsum7gep
PubMed9315849
UniProtP17846|CYSI_ECOLI Sulfite reductase [NADPH] hemoprotein beta-component (Gene Name=cysI)

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