Structure of PDB 6rte Chain A Binding Site BS01

Receptor Information
>6rte Chain A (length=464) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APGEALYRQHCQACHGAGRLGGSGPTLLPESLSRLKPAQAREVILHGRPA
TQMAGFAGQLDDAAADALVAYLYQAPPREPQWSAEDIRASQVQPHPLATL
PSRPRFEADPLNLFVVVESGDHHVTILDGDRFEPIARFPSRYALHGGPKF
SPDGRLVYFASRDGWVTLYDLYNLKVVAEVRAGLNTRNLAVSDDGRWVLV
GNYLPGNLVLLDARDLSLVQVIPAADAQGQASRVSAVYTAPPRHSFVVAL
KDVHELWELPYANGKPVAPKRLAVADYLDDFSFSPDYRYLLGSSRQGGEV
IELDSGARVASIPLSGMPHLGSGIYWKRDGRWVFATPNISRGVISVIDLQ
NWKPLKEIVTDGPGFFMRSHADSPYAWTDTFLGKKHDEILLIDKQTLEIA
HRLRPSPGKVAGHVEFTRDGRYALLSVWDRDGALVVYDAHSLEEVKRLPM
NKPSGKYNVGNKIG
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 chain6rte Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rte Crystal Structure of Dihydro-Heme d1Dehydrogenase NirN from Pseudomonas aeruginosa Reveals Amino Acid Residues Essential for Catalysis.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		H12 C13 C16 H17 P27 L29 I46 R50 T53 Q54 M55 F58 Y144 R164
Binding residue
(residue number reindexed from 1)		H10 C11 C14 H15 P25 L27 I44 R48 T51 Q52 M53 F56 Y142 R162
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.-.-
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006783 heme biosynthetic process
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6rte, PDBe:6rte, PDBj:6rte
PDBsum6rte
PubMed31173777
UniProtQ9I609|NIRN_PSEAE Dihydro-heme d1 dehydrogenase (Gene Name=nirN)

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