Structure of PDB 2xsj Chain A Binding Site BS04

Receptor Information
>2xsj Chain A (length=436) Species: 52561 (Desulfomicrobium norvegicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKHATPLLDQLQSGPWPSFVADIKEEAERRHSNQDNVEYQIPVDVCDDLL
GILELKYSDGTTHWKHGGIVGVFGYGGGVIGRYCDQPQMFPGVAHFHTVR
VAQPAGMYYTTDFLKQLCDLWDMRGSGLTNMHGATGDIVLLGTTTPQLEE
FYFELTHKMNNDLGGSGSNLRTPASCLGDSRCEWACYDAQELCYQMTQEY
QDELHRPAFPYKFKFKFDGCPNGCVASIARSDMSFIGTWRDDIRIDQEAV
AAYVGGEIQPNGGAHSGKDWGAFDIQKEVIDLCPTECMWMEDGKLQINNR
ECTRCMHCLNVMPRALRIGNDRGLSILVGAKAPILDGAQMGSLLVPFIKV
EDPYDEIKEIIEGIWEWWMEEGKNRERLGELIKRQGLAKAIAAVGLTPVP
QHVMEPRHNPYIFWKEKDVEGGWDRDIADYRKHHQR
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 B 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)		R83 R101 G134 A135 T136 D138 Y212 K213 K215 K217 R231 A333 I335 R376 R378
Binding residue
(residue number reindexed from 1)		R82 R100 G133 A134 T135 D137 Y211 K212 K214 K216 R230 A332 I334 R375 R377
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.99.3: Transferred entry: 1.8.99.5.
Gene Ontology
Molecular Function
GO:0016002 sulfite reductase activity
GO:0016491 oxidoreductase activity
GO:0018551 dissimilatory sulfite reductase 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:0009337 sulfite reductase complex (NADPH)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2xsj, PDBe:2xsj, PDBj:2xsj
PDBsum2xsj
PubMed21833321
UniProtQ93UT1

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