Structure of PDB 2r79 Chain A Binding Site BS01

Receptor Information
>2r79 Chain A (length=279) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPQRWVSAGGSLSEWVVALGGESKLVGVDTTSQHPQALKQLPSVGYQRQL
AAEGVLALRPDILIGTEEMGPPPVLKQLEGAGVRVETLSAKPDLEALESN
LKKLGDWLGVPQRAEAAELDYRQRLRRQADWIAAAQKSQPAPGVLLVIGN
AGGQLLVAGRNTGGDWVLNRAGARNLATHEGYKPISVEALAALDPVAVVI
ADRSLEGDAARAALLKQNPGLAPTRAARDGRLLVLDPTLLVGGLGPRLPD
GLAALSAAFYPSAKPLSTPLLGDDSTRTG
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 chain2r79 Chain A Residue 500 [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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PDB2r79 Holo- and apo-bound structures of bacterial periplasmic heme-binding proteins.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y71 R73 Y207 R228 V266
Binding residue
(residue number reindexed from 1)		Y46 R48 Y182 R203 V241
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:2r79, PDBe:2r79, PDBj:2r79
PDBsum2r79
PubMed17925389
UniProtO68879

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