Structure of PDB 8pnu Chain I Binding Site BS03

Receptor Information
>8pnu Chain I (length=155) Species: 69328 (Pseudomonas sp. VLB120) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHAFERKMAGHGILMIFCTLLFGVGLWMNLVGGFEIIPGYIIEFHVPGSP
EGWARAHSGPALNGMMVIAVAFVLPSLGFADKTARLLGSIIVLDGWSNVG
FYLFSNFSPNRGLTFGPNQFGPGDIFSFLALAPAYLFGVLAMGALAVIGY
QALKS
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 chain8pnu Chain I Residue 202 [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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PDB8pnu Cryo-EM structure of styrene oxide isomerase bound to benzylamine inhibitor
Resolution2.12 Å
Binding residue
(original residue number in PDB)		L21 G24 L27 W28 L31 H58
Binding residue
(residue number reindexed from 1)		L20 G23 L26 W27 L30 H57
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:8pnu, PDBe:8pnu, PDBj:8pnu
PDBsum8pnu
PubMed38744914
UniProtO50216

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