Structure of PDB 3or2 Chain E Binding Site BS02

Receptor Information
>3or2 Chain E (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 chain3or2 Chain E Residue 583 [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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PDB3or2 Dissimilatory Sulfite Reductase, Sulfate Reduction
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H44 I46 L52 H54 R66 R94 T96 T97 R98 N100 T135 S140 R183 K288 I289 S290 R292 R336
Binding residue
(residue number reindexed from 1)		H43 I45 L51 H53 R65 R93 T95 T96 R97 N99 T134 S139 R182 K287 I288 S289 R291 R335
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:3or2, PDBe:3or2, PDBj:3or2
PDBsum3or2
PubMed
UniProtE2QR96

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