Structure of PDB 8eun Chain A Binding Site BS01

Receptor Information
>8eun 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 IDWUF
InChIInChI=1S/C34H34N4O4.C7H7.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;1-7-5-3-2-4-6-7;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);2-6H,1H2;/q;;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKeyAPVPSSILXIDIAB-HXFTUNQESA-L
SMILES
SoftwareSMILES
CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe](Cc5ccccc5)[N@]6C(=CC7=NC(=Cc4c(C=C)c3C)C(=C7C=C)C)C(=C(CCC(O)=O)C6=C2)C
ACDLabs 12.01O=C(O)CCC1=C(C)C2=CC=3C(C=C)=C(C)C4=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(=O)O)C=8C=C1N2[Fe](Cc1ccccc1)(n65)(N4=3)N7=8
CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe](Cc5ccccc5)[N]6C(=CC7=NC(=Cc4c(C=C)c3C)C(=C7C=C)C)C(=C(CCC(O)=O)C6=C2)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)Cc9ccccc9)C=C)C
FormulaC41 H39 Fe N4 O4
Namebenzyl[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron
ChEMBL
DrugBank
ZINC
PDB chain8eun 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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PDB8eun MicroED Structure of a Protoglobin Reactive Carbene Intermediate.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V60 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)		V55 L64 Y67 F68 Y80 V84 R87 F88 W91 Y107 V111 R114 H115 K120 G121 I132 Y136 L137 Q140 I141 L144 W177
Annotation score1
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:8eun, PDBe:8eun, PDBj:8eun
PDBsum8eun
PubMed36948184
UniProtQ9YFF4

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