Structure of PDB 3mm9 Chain D Binding Site BS01

Receptor Information
>3mm9 Chain D (length=417) Species: 2234 (Archaeoglobus fulgidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SETPLLDELEKGPWPSFVKEIKKTAELMEKAAAEGKDVKMPKGARGLLKQ
LEISYKDKKTHWKHGGIVSVVGYGGGVIGRYSDLGEQIPEVEHFHTMRIN
QPSGWFYSTKALRGLCDVWEKWGSGLTNFHGSTGDIIFLGTRSEYLQPCF
EDLGNLEIPFDIGGSGSDLRTPSACMGPALCEFACYDTLELCYDLTMTYQ
DELHRPMWPYKFKIKCAGCPNDCVASKARSDFAIIGTWKDDIKVDQEAVK
EYASWMDIENEVVKLCPTGAIKWDGKELTIDNRECVRCMHCINKMPKALK
PGDERGATILIGGKAPFVEGAVIGWVAVPFVEVEKPYDEIKEILEAIWDW
WDEEGKFRERIGELIWRKGMREFLKVIGREADVRMVKAPRNNPFMFFEKD
ELKPSAYTEELKKRGMW
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 chain3mm9 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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PDB3mm9 Reaction cycle of the dissimilatory sulfite reductase from Archaeoglobus fulgidus.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I78 R80 R98 G131 S132 T133 G134 D135 I137 Y210 K211 K213 K215 R229 K314 A315 F317 R358 R360
Binding residue
(residue number reindexed from 1)		I78 R80 R98 G131 S132 T133 G134 D135 I137 Y210 K211 K213 K215 R229 K314 A315 F317 R358 R360
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.1.22: dissimilatory sulfite reductase.
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)
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:3mm9, PDBe:3mm9, PDBj:3mm9
PDBsum3mm9
PubMed20822098
UniProtQ59109|DSRA_ARCFU Sulfite reductase, dissimilatory-type subunit alpha (Gene Name=dsrA)

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