Structure of PDB 3geo Chain A Binding Site BS01

Receptor Information
>3geo Chain A (length=455) Species: 37762 (Escherichia coli B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLRCRLPGGVITTKQWQAIDKFAGENTIYGSIRLTNRQTFQFHGILPVHQ
MLHSVGLDALDMNRNVLCTSNPYESQLHAEAYEWAKKISEHLLPTYLPRK
FKTTVVIPPQNDIDLHANDMNFVAIAENGKLVGFNLLVGGGLSIEHGNKK
TYARTASEFGYLPLEHTLAVAEAVVTTQRDWGNRTDRKNAKTKYTLERVG
VETFKAEVERRAGIKFEPIRPYEFTGRGDRIGWVKGIDDNWHLTLFIENG
RILDYPARPLKTGLLEIAKIHKGDFRITANQNLIIAGVPESEKAKIEKIA
KESGLMNAVTPQRENSMACVSFPTCPLAMAEAERFLPSFIDNIDNLMAKH
GVSDEHIVMRVTGCPNGCGRAMLAEVGLVGKAPGRYNLHLGGNRIGTRIP
RMYKENITEPEILASLDELIGRWAKEREAGEGFGDFTVRAGIIRPVLDPA
RDLWD
Ligand information
Ligand IDNO2
InChIInChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1
InChIKeyIOVCWXUNBOPUCH-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		[O-]N=O
OpenEye OEToolkits 1.5.0N(=O)[O-]
FormulaN O2
NameNITRITE ION
ChEMBL
DrugBankDB12529
ZINC
PDB chain3geo Chain A Residue 585 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3geo 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.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R83 K215 K217
Binding residue
(residue number reindexed from 1)		R3 K100 K102
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 R64 K100 K102 A279 C319 C325 C364 C368
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:3geo, PDBe:3geo, PDBj:3geo
PDBsum3geo
PubMed9315849
UniProtP17846|CYSI_ECOLI Sulfite reductase [NADPH] hemoprotein beta-component (Gene Name=cysI)

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