Structure of PDB 8smu Chain D Binding Site BS01

Receptor Information
>8smu Chain D (length=394) Species: 6100,257309 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGGSGVTQAHAA
WGLKKSFQSYITGSIAKGQWNLDGVGYSNGEFTFSGASGAVDPQAKSGFV
KFGGTMRFSGHHGILDLNISNPEIVFNGATGTLFAQVRSSDMEGKKSDYG
RVAIGNLTFSSLNASETAASGKATMTLHPDGAGAFAGFYEAGSDLDPITF
DAQLGGGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKQHDFFKS
AMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNI
LGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVQLADHYQQNT
PIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLKEFVTAAGIT
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 chain8smu Chain D Residue 501 [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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PDB8smu Development and atomic structure of a new fluorescence-based sensor to probe heme transfer in bacterial pathogens.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		S56 F57 Y60 I65 H111 L115 M142 A186 F188 Y189
Binding residue
(residue number reindexed from 1)		S56 F57 Y60 I65 H111 L115 M142 A186 F188 Y189
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006091 generation of precursor metabolites and energy

View graph for
Biological Process
External links
PDB RCSB:8smu, PDBe:8smu, PDBj:8smu
PDBsum8smu
PubMed37729854
UniProtP42212|GFP_AEQVI Green fluorescent protein (Gene Name=GFP);
Q6NIZ1

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