Structure of PDB 7np8 Chain D Binding Site BS10

Receptor Information
>7np8 Chain D (length=620) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYEWKLNEIVDSGVCARCGTCTIVCPNGILTFDERPKLIDECLRKGHGMC
FEVCPRVSSAKYQIKIREKFYEKYYYAKSDIEGQDGGVVTAFLKYLLENG
KIDGAIVVGDECWKPVSLVVQNAEDLLKTAKSKYAISTLDALRKAGEMGL
EKVAVVGLPCQINGLRKLQYFPYHAKHDLELGRNGKPVKLPKIEYLIGLF
CTEKFRYDNMKEVLSKHGIDIEKVEKFDIKKGKLLVYVNGEKKEFDLKEF
EICSGCKMCRDFDAEMADVSVGCVGSPDGYSTIIIRTEKGEEIKNAVELK
EGVNLEEIEKLRQLKLKRFKKEVERRRENNEYVSFYWTADYGGIGKRADG
TYFIRVRAKPGGWYKPEEIKEILDIAEEYNAKIKVTDRAGYELHGISGFD
VEDIVLRLREKGLLTGSEGPLVRATLACPGGGNCSSGLVDTTELARIIED
NFKERPAPYKFKIAISGCPNGCVRPQVHDIGIAGVKYPKVNEEKCNGCGR
CAEVCKVEAIDIRGETSYTNYNVCVGCGKCIKNCPNEAREVKEEGYLVYV
GGKTGREVVEGVKMKLMSVDEIINFIDKVLVVYGKYAEKPQRERLAAVMK
RVGYGKFLEEVKELMKKEIC
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 chain7np8 Chain D Residue 1109 [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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PDB7np8 Structures of the sulfite detoxifying F 420 -dependent enzyme from Methanococcales.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F353 R355 K384 T386 D387 R388 E392 Y459 K460 K462 K553 T554 G555 R556 R594
Binding residue
(residue number reindexed from 1)		F353 R355 K384 T386 D387 R388 E392 Y459 K460 K462 K553 T554 G555 R556 R594
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.98.3: sulfite reductase (coenzyme F420).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0052592 oxidoreductase activity, acting on CH or CH2 groups, with an iron-sulfur protein as acceptor

View graph for
Molecular Function
External links
PDB RCSB:7np8, PDBe:7np8, PDBj:7np8
PDBsum7np8
PubMed36658338
UniProtQ58280|FSR_METJA Coenzyme F420-dependent sulfite reductase (Gene Name=fsr)

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