Structure of PDB 8eum Chain A Binding Site BS01

Receptor Information
>8eum Chain A (length=187) Species: 56636 (Aeropyrum pernix) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPGYDYGRVEKSPITDLEFDLLKKTVMLGEKDVMYLKKAGDVLKDQVDEI
LDLLVGWRASNEHLIYYFSNPDTGEPIKEYLERVRARFGAWILDTTSRDY
NREWLDYQYEVGLRHHRSKKGVTDGVRTVPHIPLRYLIAQIYPLTATIKP
FLAKKPEDIEGMYNAWFKSVVLQVAIWSHPYTKENDW
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 chain8eum Chain A Residue 201 [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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PDB8eum MicroED structure of a protoglobin reactive carbene intermediate
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L69 Y72 F73 Y85 V89 R92 F93 W96 Y112 V116 R119 H120 K125 G126 I137 Y141 L142 Q145 I146 L149 W185
Binding residue
(residue number reindexed from 1)		L64 Y67 F68 Y80 V84 R87 F88 W91 Y107 V111 R114 H115 K120 G121 I132 Y136 L137 Q140 I141 L144 W177
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0019825 oxygen binding
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:8eum, PDBe:8eum, PDBj:8eum
PDBsum8eum
PubMed36948184
UniProtQ9YFF4

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