Structure of PDB 3or1 Chain B Binding Site BS01

Receptor Information
>3or1 Chain B (length=385) Species: 879 (Megalodesulfovibrio gigas) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFISSGYNPAKPMENRITDIGPRKFTEFFPPVIAKNAGNWDYHEILEPGI
LVHVAKNGDKVFTVRCGAARLMSTSHIREACEIAKKFCNGHLRFTTRNNI
EFMVDNEETLKALVADLKTRKFAAGSFKFPIGGTGASISNIVHTQGWVYC
HTPATDASGPVKAVMDELFEEFTSMRLPAIVRVSLACCINMCGAVHCSDI
GLVGIHRKPPMIDHENLAELCEIPLAVAACPTAAVKPITAEVNGQKVKSV
AINNDRCMYCGNCYTMCPALPLSDGTGDGIAIMVGGKISNRIKVPSFSKV
VVAFVPNEPPRWPTMAKIVKKIVEVYAEDARKYERIGDWIHRIGWETFYE
KTGLEFSHHCIDDFRDPAYYTWRQSTQFKFVSFDS
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 chain3or1 Chain A 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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PDB3or1 Structure insights into the enzyme catalysis from comparison of three forms of dissimilatory sulfite reductase from Desulfovibrio gigas
Resolution1.76 Å
Binding residue
(original residue number in PDB)		R71 T145 Q146 Y150 C151 H152 N191 C193 G194
Binding residue
(residue number reindexed from 1)		R70 T144 Q145 Y149 C150 H151 N190 C192 G193
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3or1, PDBe:3or1, PDBj:3or1
PDBsum3or1
PubMed
UniProtE2QR96

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