Structure of PDB 7tlx Chain 1 Binding Site BS01
Receptor Information
>7tlx Chain 1 (length=102) Species:
1042876
(Pseudomonas putida S16) [
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CDPENGKKVYQICSVCHSNDTTGVHGAAAPNLHGLEGRKVGSVPGFKFSS
ALRDSGDTWTPQHLDKFLENPMAVYPLTRMAFSGLKNEKDRRDVLCFLSK
SS
Ligand information
Ligand ID
HEC
InChI
InChI=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-;
InChIKey
HXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=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 1.5.0
CC=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 3.341
C\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 3.341
CC=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
Formula
C34 H34 Fe N4 O4
Name
HEME C
ChEMBL
DrugBank
ZINC
PDB chain
7tlx Chain 1 Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
7tlx
The enzyme pseudooxynicotine amine oxidase from Pseudomonas putida S16 is not an oxidase, but a dehydrogenase.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
I14 C15 C18 H19 A31 P32 L37 R40 F50 S51 W61 F69 L70 T80 R81 M82
Binding residue
(residue number reindexed from 1)
I12 C13 C16 H17 A29 P30 L35 R38 F48 S49 W59 F67 L68 T78 R79 M80
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0009055
electron transfer activity
GO:0020037
heme binding
GO:0046872
metal ion binding
View graph for
Molecular Function
External links
PDB
RCSB:7tlx
,
PDBe:7tlx
,
PDBj:7tlx
PDBsum
7tlx
PubMed
35835223
UniProt
A0A0E3ELC2
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