Structure of PDB 7bok Chain F Binding Site BS01

Receptor Information
>7bok Chain F (length=309) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APQPQPVLAPLTPAAVFLVATIDEGQEATVYDALPDISGLVRAIGFRDPA
KRLSAITSIGSDAWDRLFSGPRPAELHPFREIDGGRHHAPATPGDLLFHL
RAESMDVCFELATKLVEAMSGAITIVDETHGFRFFDNRDLMGFVDGTENP
DGNLAVVATQIGDEDPDFAGGCYVHVQKYLHDMASWNSLSVEEQERVIGR
TKLDDIELDDDVKPANSHVALNVIEDEDGNELKIIRHNMPFGEIGKGEFG
TYYIGYSRTPSVTERMLDNMFIGDPPGNTDRILDFSTAITGGLFFTPTVD
FLDDPPPLP
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain7bok Chain F Residue 401 [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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PDB7bok Cryo-EM structure of Mycobacterium smegmatis DyP-loaded encapsulin.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		G148 T149 E150 Y181 R202 H220 N224 R238 T253 Y255 M268 L269 M272 I284 S288
Binding residue
(residue number reindexed from 1)		G146 T147 E148 Y179 R200 H218 N222 R236 T251 Y253 M266 L267 M270 I282 S286
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.7: peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
Biological Process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7bok, PDBe:7bok, PDBj:7bok
PDBsum7bok
PubMed33853951
UniProtA0R4G9

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