Structure of PDB 2gep Chain A Binding Site BS02

Receptor Information
>2gep Chain A (length=472) Species: 37762 (Escherichia coli B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLRCRLPGGVITTKQWQAIDKFAGENTIYGSIRLTNRQTFQFHGILKKNV
KPVHQMLHSVGLDALATANDMNRNVLCTSNPYESQLHAEAYEWAKKISEH
LLPRTEPILGQTYLPRKFKTTVVIPPQNDIDLHANDMNFVAIAENGKLVG
FNLLVGGGLSIEHGNKKTYARTASEFGYLPLEHTLAVAEAVVTTQRDWGN
RTDRKNAKTKYTLERVGVETFKAEVERRAGIKFEPIRPYEFTGRGDRIGW
VKGIDDNWHLTLFIENGRILDYPARPLKTGLLEIAKIHKGDFRITANQNL
IIAGVPESEKAKIEKIAKESGLMNAVTPQRENSMACVSFPTCPLAMAEAE
RFLPSFIDNIDNLMAKHGVSDEHIVMRVTGCPNGCGRAMLAEVGLVGKAP
GRYNLHLGGNRIGTRIPRMYKENITEPEILASLDELIGRWAKEREAGEGF
GDFTVRAGIIRPVLDPARDLWD
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 chain2gep 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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PDB2gep 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.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C434 S436 C440 A443 G478 C479 N481 C483
Binding residue
(residue number reindexed from 1)		C336 S338 C342 A345 G380 C381 N383 C385
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 R73 K117 K119 A296 C336 C342 C381 C385
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:2gep, PDBe:2gep, PDBj:2gep
PDBsum2gep
PubMed9315849
UniProtP17846|CYSI_ECOLI Sulfite reductase [NADPH] hemoprotein beta-component (Gene Name=cysI)

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