Structure of PDB 3or1 Chain A Binding Site BS02

Receptor Information
>3or1 Chain A (length=435) Species: 879 (Megalodesulfovibrio gigas) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHPTPMLDELEKGPWPSFVSDIKQECDNRAKNPKGLDYQIPAECPDDLLG
ILELSFHEGETHWKHGGIVGVFGYGGGVIGRYCDQPEMFPGVAHFHTVRL
AQPAAKYYTAEYLEAICDVWDLRGSGLTNMHGSTGDIVLLGTQTPQLEEI
FFEMTHNLNTDLGGSGSNLRTPESCLGISRCEFACYDTQLMCYQLTQDYQ
DELHRPAFPYKFKFKFDGCPNGCVASMARSDFAVIGTWKDDIKIDQEAVK
AYVGGEFKPNAGAHAGRDWGKFDIEAEVVGLCPTGCMTYESGTLSIDNKN
CTRCMHCINTMPRALKIGDERGASILVGAKAPVLDGAQMGSLLIPFIAAE
EPFDEVKEVIENIWEWWMEEGKNRERLGETMKRVGFQKLLEVTGTKAVPQ
HVSEPRHNPYIFFKEEEVPGGWSRDISDYRKRHMR
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
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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)		R83 R101 G134 S135 T136 D138 Y212 K213 K215 K217 R231 K332 A333 V335 R378
Binding residue
(residue number reindexed from 1)		R81 R99 G132 S133 T134 D136 Y210 K211 K213 K215 R229 K330 A331 V333 R376
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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)

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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
UniProtE2QR97

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