Structure of PDB 3mmb Chain E Binding Site BS01

Receptor Information
>3mmb Chain E (length=363) Species: 2234 (Archaeoglobus fulgidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGVKTDFGPPYFRDLLHPVIAKNYGKWKYHEVVKPGVIKRVAESGDVIYV
VRFGTPRLLSIYTVRELCDIADKYSDGYLRWTSRNNVEFFVTDESKIDDL
INEVQERVGFPCGGTWDAVKGEYGLSNIVHTQGWIHCHTPAIDASGIVKA
VMDELYEYFTDHKLPAMCRISLACCANMCGAVHASDIAIVGIHRTPPIPN
DEAIRKTCEIPSTVAACPTGALKPDMKNKTIKVDVEKCMYCGNCYTMCPG
MPLFDPENDGAAIMVGGKLSEARRMPELSKVVVPWVPNEPPRWPTLVKYV
KQILEAWAANANKHERLIEWVDRIGWERFFELTGLEFTQHLIDDYRITPY
FYSEFRASTQFKW
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 chain3mmb Chain D Residue 580 [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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PDB3mmb Reaction cycle of the dissimilatory sulfite reductase from Archaeoglobus fulgidus.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T134 Q135 H139 C140 H141 N180 C182 T249
Binding residue
(residue number reindexed from 1)		T131 Q132 H136 C137 H138 N177 C179 T246
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.1.22: dissimilatory sulfite reductase.
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
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
GO:0006790 sulfur compound metabolic process
Cellular Component
GO:0009337 sulfite reductase complex (NADPH)
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3mmb, PDBe:3mmb, PDBj:3mmb
PDBsum3mmb
PubMed20822098
UniProtQ59110|DSRB_ARCFU Sulfite reductase, dissimilatory-type subunit beta (Gene Name=dsrB)

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