Structure of PDB 3mm5 Chain B Binding Site BS04

Receptor Information
>3mm5 Chain B (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 chain3mm5 Chain B Residue 570 [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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PDB3mm5 Reaction cycle of the dissimilatory sulfite reductase from Archaeoglobus fulgidus.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H33 I41 R43 R55 R83 T85 S86 R87 N89 T118 W119 A121 S129 M170 R172 L272 S273 R276 R319
Binding residue
(residue number reindexed from 1)		H30 I38 R40 R52 R80 T82 S83 R84 N86 T115 W116 A118 S126 M167 R169 L269 S270 R273 R316
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
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Cellular Component
External links
PDB RCSB:3mm5, PDBe:3mm5, PDBj:3mm5
PDBsum3mm5
PubMed20822098
UniProtQ59110|DSRB_ARCFU Sulfite reductase, dissimilatory-type subunit beta (Gene Name=dsrB)

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