Structure of PDB 1zj8 Chain B Binding Site BS02

Receptor Information
>1zj8 Chain B (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 IDSRM
InChIInChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23?,24-,41+,42+;/m1./s1
InChIKeyDLKSSIHHLYNIKN-MWBYXLBFSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@]1(C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36N7C(=C5)C(=C(C7=CC8=[N]6C(=C2)[C@@](C8CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
ACDLabs 10.04O=C(O)CCC=6C7=Cc1c(c(c2n1[Fe]84N5C(=CC3=C(CCC(=O)O)C(C(=C2)N34)(C)CC(=O)O)C(C(=C5C=C(C=6CC(=O)O)N78)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O
OpenEye OEToolkits 2.0.7CC1(C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36N7C(=C5)C(=C(C7=CC8=[N]6C(=C2)C(C8CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
CACTVS 3.385C[C@]1(CC(O)=O)[C@@H](CCC(O)=O)C2=NC1=CC3=NC(=Cc4n5[Fe][N@@]6C(=C2)C(=C(CCC(O)=O)C6=Cc5c(CCC(O)=O)c4CC(O)=O)CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O
CACTVS 3.385C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=NC1=CC3=NC(=Cc4n5[Fe][N]6C(=C2)C(=C(CCC(O)=O)C6=Cc5c(CCC(O)=O)c4CC(O)=O)CC(O)=O)[C](C)(CC(O)=O)[CH]3CCC(O)=O
FormulaC42 H44 Fe N4 O16
NameSIROHEME
ChEMBL
DrugBank
ZINC
PDB chain1zj8 Chain B Residue 1557 [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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PDB1zj8 Siroheme- and [Fe4-S4]-dependent NirA from Mycobacterium tuberculosis Is a Sulfite Reductase with a Covalent Cys-Tyr Bond in the Active Site
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y69 M95 R97 S128 D129 R130 N132 Q134 H136 R206 K207 K209 L247 S248 R290 Q379 S418 L425 R431 N465 C467 R469
Binding residue
(residue number reindexed from 1)		Y60 M86 R88 S119 D120 R121 N123 Q125 H127 R197 K198 K200 L238 S239 R281 Q370 S409 L416 R422 N456 C458 R460
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
View graph for
Cellular Component
External links
PDB RCSB:1zj8, PDBe:1zj8, PDBj:1zj8
PDBsum1zj8
PubMed15917234
UniProtP9WJ03|SIR_MYCTU Sulfite reductase [ferredoxin] (Gene Name=sir)

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