Structure of PDB 7npa Chain L Binding Site BS01

Receptor Information
>7npa Chain L (length=617) Species: 523845 (Methanothermococcus thermolithotrophicus DSM 2095) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEWKLNDIVDNGICAKCGTCTVVCPNGILTFEDRPKLTEECLRKGNGMCF
EVCPRVSSGKYQIKIREKFKEEYYYGKGDVEGQDGGVVTTFLKYLLKNKK
IDGAIVVGDECWKPVSLIVQNEEDLMNTTKSKYTVSTLEALKTAGEMGLE
KVAVVGLPCQINGLRKLQYFQYLAKHDGELGKNGKPVKLPKIEYLIGLLC
TEKFEYDELKETLAKYNINMDDVEKFDIKKGKLLVYVNGEEHKIPLKEIE
LSAGCKMCRDFDAEMADVSVGCVGSPDGYSTVIIRTEKGEEIKNAIELKE
GVNLEAIEKLRDLKLNRFKKEVERRKAEDEKVSFYWTADYGGVGKRADGT
YFIRIRAKPAGWYSIDEAREILEIAEKYDGKIKMTNRGAFEIHGISGFDV
EAMVLELMEKGFITGSEGPLVRATLACPGEGNCGSGLINTTELCKILEDN
FKEHPAPYKFKIAISGCPNKCVRPQIHDIGIAGVKFPVVNEENCNGCGRC
AEVCKIEAIDIRGETSYTNYNVCIGCGKCIKACPNEGRDVKEEGFMVYVG
GKTGREVIEGVSMKLMSVEEILNLIDKVLIVYHKYAKKPQRERLAAVMAR
IGKGKFLEEVKELMEQN
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 chain7npa Chain K 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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PDB7npa Structures of the sulfite detoxifying F 420 -dependent enzyme from Methanococcales.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		C428 P429 C434 S436 N470 C472 R474 K506
Binding residue
(residue number reindexed from 1)		C427 P428 C433 S435 N469 C471 R473 K505
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.98.3: sulfite reductase (coenzyme F420).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:7npa, PDBe:7npa, PDBj:7npa
PDBsum7npa
PubMed36658338
UniProtA0A2Z5PF12

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