Structure of PDB 4mf9 Chain B Binding Site BS01

Receptor Information
>4mf9 Chain B (length=341) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYRAWQDLRAERPQLRARDAAALLQVSEGELVASRVGIDAVRLRPDWAAL
LPALGELGPIMALTRNEHCVHERKGPYREVTVSANGQMGLVVSPDIDLRL
FLGGWNAVFAIAEETARGTQRSIQVFDQQGVAVHKVFLAEASDVRAWEPL
VERLRAAEQDAVLALHEPRAPAAALVDAQIDAAALREGWAALKDTHHFHA
LLKKHGAQRTQALRLAGGEWAERLDNGDLAKLFEAAAESGLPIMVFVGNA
HCIQIHTGPVCNLKWLDDWFNVLDPEFNLHLKTTGIAELWRVRKPSTDGI
VTSWEAFDPDGELIVQLFGARKPGEPERDDWRELAESFKAL
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 chain4mf9 Chain B Residue 400 [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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PDB4mf9 Structural analysis and identification of PhuS as a heme-degrading enzyme from Pseudomonas aeruginosa.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L103 R112 F114 T208 H209 R222 F259 K307 Q329 F331 R334
Binding residue
(residue number reindexed from 1)		L90 R99 F101 T195 H196 R209 F246 K294 Q316 F318 R321
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
Biological Process
GO:0006826 iron ion transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4mf9, PDBe:4mf9, PDBj:4mf9
PDBsum4mf9
PubMed24560694
UniProtO68880

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