Structure of PDB 8the Chain A Binding Site BS01

Receptor Information
>8the Chain A (length=712) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPSTVSVQTREQLDRQNVNNIKELVRYEPGVSVGGAGQRAGITGYNIRG
IDGNRILTQIDGVELPNDFFSGPYAQTHRNYVDPDIVKRVEILRGPASAL
YGSNAIGGAVSYFTLDPSDIIKDGKDVGARLKAGYESASHSWLTSATVAG
RADDFDGLLHYGYRQGHETESNGGHGGTGLSRSEANPEDADSYSLLGKLG
WNYAEGSRFGLVFEKYKSDVDTDQKSAYGGPYDKGKPAIPPSMLPGGMYQ
WRKGNDTLTRERYGLEHHFLLDSQVADRIQWSLNYQLAKTDQATREFYYP
ITRKVLRTRDTTYKERLWVFDSQLDKSFAIGETEHLLSYGINLKHQKVTG
MRSGTGTNLDTGADSPRDALERSSDFPDPTVKTYALFAQDSISWNDWTFT
PGLRYDYTRMEPHITDEFLRTMKQSQNTAVDESDKKWHRVSPKFGVTYDF
AQHYTWYGQYAQGFRTPTAKALYGRFENLQAGYHIEPNPNLKPEKSQSFE
TGLRGKFDEGSFGVAVFYNKYRDFIDEDALNTGQTFQSNNIERAVIKGVE
LKGRLELGAFGAPQGLYTQGSVAYAYGRNKDNGEPINSVNPLTGVFGLGY
DEADGNYGGLLSWTLVKRKDRVDDSTFHTPDGTASQFKTPGFGVLDLSAY
YRLSKDLTLNAGLYNLTDKKYWLWDDVRGYDSVGEASALAPANIDRLSQP
GRNFAVNLVWDI
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 chain8the Chain A Residue 801 [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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PDB8the Chaperone-assisted cryo-EM structure of P. aeruginosa PhuR reveals molecular basis for heme binding
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G118 P119 Y120 Y295 R353 R355 R398 F522 Y529 I531 E737 L741
Binding residue
(residue number reindexed from 1)		G72 P73 Y74 Y249 R307 R309 R352 F476 Y483 I485 E685 L689
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015232 heme transmembrane transporter activity
GO:0015344 siderophore uptake transmembrane transporter activity
GO:0022857 transmembrane transporter activity
Biological Process
GO:0015886 heme transport
GO:0033214 siderophore-dependent iron import into cell
GO:0044718 siderophore transmembrane transport
GO:0055085 transmembrane transport
GO:0071281 cellular response to iron ion
Cellular Component
GO:0009279 cell outer membrane
GO:0019867 outer membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8the, PDBe:8the, PDBj:8the
PDBsum8the
PubMed38325368
UniProtQ9HV88

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