Structure of PDB 4htr Chain A Binding Site BS02

Receptor Information
>4htr Chain A (length=441) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RCRLPGGVITTKQWQAIDKFAGENTIYGSIRLTNRQTFQFHGILPVHQML
HSVGLDAMNRNVLCTSNPYESQLHAEAYEWAKKISEHLLPKFKTTVVIPP
QNDIDLHANDMNFVAIAENGKLVGFNLLVGGGLSIEHGNKKTYARTASEF
GYLPLEHTLAVAEAVVTTQRDWGNNAKTKYTLERVGVETFKAEVERRAGI
KFEPIRPYEFTGRGDRIGWVKGIDDNWHLTLFIENGRILDYPARPLKTGL
LEIAKIHKGDFRITANQNLIIAGVPESEKAKIEKIAKESGLMNAVTPQRE
NSMACVSFPTCPLAMAEAERFLPSFIDNIDNLMAKHGVSDEHIVMRVTGC
PNGCGRAMLAEVGLVGKAPGRYNLHLGGNRIGTRIPRMYKENITEPEILA
SLDELIGRWAKEREAGEGFGDFTVRAGIIRPVLDPARDLWD
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 chain4htr Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4htr Mutational analysis of sulfite reductase hemoprotein reveals the mechanism for coordinated electron and proton transfer.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C434 S436 C440 L442 A443 G478 C479 N481 C483
Binding residue
(residue number reindexed from 1)		C305 S307 C311 L313 A314 G349 C350 N352 C354
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) R1 R60 K91 K93 A265 C305 C311 C350 C354
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)

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4htr, PDBe:4htr, PDBj:4htr
PDBsum4htr
PubMed23153334
UniProtP17846|CYSI_ECOLI Sulfite reductase [NADPH] hemoprotein beta-component (Gene Name=cysI)

[Back to BioLiP]