Structure of PDB 2xsj Chain B Binding Site BS01

Receptor Information
>2xsj Chain B (length=385) Species: 52561 (Desulfomicrobium norvegicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFVSSGYNPEKPMENRISDIGPRHASDFFPPVIAKNKGQWLWHEICEPGI
LMHKAESGDEVYTVRCGGARLMSVGHIREICAIADKFCGGHLRFTTRNNI
EFMVTTLDEAKKLKEYLNAQKFEGGSFKFPVGGTGAGITNIVHTQGWVHC
HTPATDASGTVKVVLDELFEEFGQMRMPAQVRISMACCLNMCGAVHCSDI
AILGYHRKPPVIDHEWLDNLCEIPLAVAACPVGAIRPTKKEIVTEKGETK
TVNTVAIKNERCMFCGNCYTMCPSLPLSDQTGDGLVIMAGGKVSNRISNP
KFSKVVVAFIPNEPPRWPRLASVIRQIVEAYAADARKYERVGDWAERIGW
ERFFEKCELDFSIHMIDDFRDPAYYTWRQTTNFKF
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 chain2xsj Chain A Residue 503 [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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PDB2xsj Structural Insights Into Dissimilatory Sulfite Reductases: Structure of Desulforubidin from Desulfomicrobium Norvegicum
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H44 H54 R66 R94 T96 T97 R98 N100 T135 G136 T140 R183 K293 V294 S295 R297 R341
Binding residue
(residue number reindexed from 1)		H43 H53 R65 R93 T95 T96 R97 N99 T134 G135 T139 R182 K292 V293 S294 R296 R340
Annotation score4
Enzymatic activity
Enzyme Commision number 1.8.99.3: Transferred entry: 1.8.99.5.
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0018551 dissimilatory sulfite reductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006790 sulfur compound metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xsj, PDBe:2xsj, PDBj:2xsj
PDBsum2xsj
PubMed21833321
UniProtQ93UT0

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