Structure of PDB 7abw Chain A Binding Site BS02

Receptor Information
>7abw Chain A (length=360) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRPVLVLLHRYVGLATALFLFLAGLTGSLLAFHHEIDEWLNPGFYAVGEG
GERLSPGSLVQRVESRYPRQLVWYMEYPEAGGHPALLATVPREAGAKVEH
DVFYLDPVSGEEVGKRLWAACCFQPANLVPWVLEFHHNLTLPGNWGLYLM
GGVAMFWFLDCFVGAWLTLPNAYRFNFDLHRAGGLWLWLLLAPVALSSVA
LNLPSQVFKPLVSLFSPIEPSVYEARGRLPREQLGETRLDYDRTFQLASV
EAARLGIAEPIGELYYSFEYNFFGAGFGDHDDPMGKSWLFFHGSDGRLLG
QEVAGQGSWGERFYRLQYPIHGGRIAGLPGRIAIAALGLAIAGLSLTGVY
IWWRKRRARH
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 chain7abw Chain A Residue 402 [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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PDB7abw Structural insights into a novel family of integral membrane siderophore reductases.
Resolution3.35 Å
Binding residue
(original residue number in PDB)		G24 G27 L30 H33 L133 H136 H137 M150 W157 V212 S216 N220 Y336 H339 I352 G356 I359
Binding residue
(residue number reindexed from 1)		G24 G27 L30 H33 L133 H136 H137 M150 W157 V194 S198 N202 Y318 H321 I334 G338 I341
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7abw, PDBe:7abw, PDBj:7abw
PDBsum7abw
PubMed34417315
UniProtQ9I117

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