Structure of PDB 7lhr Chain A Binding Site BS01

Receptor Information
>7lhr Chain A (length=214) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTRLTEPQLRELAARGAAELDGATATDMLRWTDETFGDIWTTCNYVVASN
MADAVLVDLAAKVRPGVPVIFLDTGYHFVETIGTRDAIESVYDVRVLNVT
PEHTVAEQDELLGKDLFARNPHECCRLRKVVPLGKTLRGYSAWVTGLRRV
DAPTRANAPLVSFDETFKLVKVNPLAAWTDQDVQEYIADNDVLVNPLVRE
GYPSIGCAPCTAKP
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 chain7lhr Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lhr Crystal Structure of the [4Fe-4S] Cluster-Containing Adenosine-5'-phosphosulfate Reductase from Mycobacterium tuberculosis .
Resolution3.11 Å
Binding residue
(original residue number in PDB)		Y92 F133 P137 C140 C141 C223 C226
Binding residue
(residue number reindexed from 1)		Y76 F117 P121 C124 C125 C207 C210
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V214 Y218
Catalytic site (residue number reindexed from 1) V198 Y202
Enzyme Commision number 1.8.4.10: adenylyl-sulfate reductase (thioredoxin).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004604 phosphoadenylyl-sulfate reductase (thioredoxin) activity
GO:0016491 oxidoreductase activity
GO:0043866 adenylyl-sulfate reductase (thioredoxin) activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0019344 cysteine biosynthetic process
GO:0019379 sulfate assimilation, phosphoadenylyl sulfate reduction by phosphoadenylyl-sulfate reductase (thioredoxin)
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7lhr, PDBe:7lhr, PDBj:7lhr
PDBsum7lhr
PubMed34095667
UniProtP9WIK3|CYSH_MYCTU Adenosine 5'-phosphosulfate reductase (Gene Name=cysH)

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