Structure of PDB 6q2u Chain A Binding Site BS01

Receptor Information
>6q2u Chain A (length=171) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGDAAAGQAKAAVCGACHGADGNSPAPNFPKLAGQGERYLLKQMHDIKDG
KRTVLEMTGLLTNLSDQDLADIAAYFASQKMSVGMADPNLVAQGEALFRG
GKIAEGMPACTGCHSFPHLGGQHATYVAKQLTDFREGTRTNDGDTKIMQS
IAAKLSNKDIAAISSYIQGLH
Ligand information
Ligand IDHEC
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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain6q2u Chain A Residue 201 [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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PDB6q2u Structure and redox properties of the diheme electron carrier cytochrome c4from Pseudomonas aeruginosa.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V13 C14 C17 H18 F29 P30 L32 Y39 I47 R52 V54 M57 L60 Y136 K139 Q140
Binding residue
(residue number reindexed from 1)		V13 C14 C17 H18 F29 P30 L32 Y39 I47 R52 V54 M57 L60 Y126 K129 Q130
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6q2u, PDBe:6q2u, PDBj:6q2u
PDBsum6q2u
PubMed31707335
UniProtP00106|CYC4_PSEAE Cytochrome c4 (Gene Name=cc4)

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