Structure of PDB 1zj9 Chain A Binding Site BS01

Receptor Information
>1zj9 Chain A (length=546) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNEGQWALGHREPLNANEELKKAGNPLDVRERIENIYAKQGFDSIDKTDL
RGRFRWWGLYTQREQGYDGTWTGDDNIDKLEAKYFMMRVRCDGGALSAAA
LRTLGQISTEFARDTADISDRQNVQYHWIEVENVPEIWRRLDDVGLQTTE
ACGDCPRVVLGSPLAGESLDEVLDPTWAIEEIVRRYIGKPDFADLPRKYK
TAISGLQDVAHEINDVAFIGVNHPEHGPGLDLWVGGGLSTNPMLAQRVGA
WVPLGEVPEVWAAVTSVFRDYGYRRLRAKARLKFLIKDWGIAKFREVLET
EYLKRPLIDGPAPEPVKHPIDHVGVQRLKNGLNAVGVAPIAGRVSGTILT
AVADLMARAGSDRIRFTPYQKLVILDIPDALLDDLIAGLDALGLQSRPSH
WRRNLMACSGIEFCKLSFAETRVRAQHLVPELERRLEDINSQLDVPITVN
INGCPNSCARIQIADIGFKGQMIDDGHGGSVEGFQVHLGGHLGLDAGFGR
KLRQHKVTSDELGDYIDRVVRNFVKHRSEGERFAQWVIRAEEDDLR
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 chain1zj9 Chain A Residue 556 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1zj9 Siroheme- and [Fe4-S4]-dependent NirA from Mycobacterium tuberculosis Is a Sulfite Reductase with a Covalent Cys-Tyr Bond in the Active Site
Resolution2.9 Å
Binding residue
(original residue number in PDB)		C417 G419 C423 S426 G462 C463 N465 C467
Binding residue
(residue number reindexed from 1)		C408 G410 C414 S417 G453 C454 N456 C458
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R97 R166 K207 K209 C417 C423 G462 C463 C467 A468
Catalytic site (residue number reindexed from 1) R88 R157 K198 K200 C408 C414 G453 C454 C458 A459
Enzyme Commision number 1.8.7.1: assimilatory sulfite reductase (ferredoxin).
Gene Ontology
Molecular Function
GO:0016002 sulfite reductase activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0050311 sulfite reductase (ferredoxin) activity
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0000103 sulfate assimilation
Cellular Component
GO:0005829 cytosol
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:1zj9, PDBe:1zj9, PDBj:1zj9
PDBsum1zj9
PubMed15917234
UniProtP9WJ03|SIR_MYCTU Sulfite reductase [ferredoxin] (Gene Name=sir)

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