Structure of PDB 4qgn Chain A Binding Site BS02

Receptor Information
>4qgn Chain A (length=178) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVQAWYMDDAPGDPRQPHRPDPGRPVGLEQLRRLGVLYWKLDADKYENDP
ELEKIRRERNYSWMDIITICKDKLPNYEEKIKMFYEEHLHLDDEIRYILD
GSGYFDVRDKEDQWIRIFMEKGDMVTLPAGIYHRFTVDEKNYTKAMRLFV
GEPVWTAYNRPADHFEARGQYVKFLAQT
Ligand information
Ligand IDMSE
InChIInChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyRJFAYQIBOAGBLC-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CC[Se]C
CACTVS 3.341C[Se]CC[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0C[Se]CC[C@@H](C(=O)O)N
CACTVS 3.341C[Se]CC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0C[Se]CCC(C(=O)O)N
FormulaC5 H11 N O2 Se
NameSELENOMETHIONINE
ChEMBLCHEMBL113178
DrugBankDB11142
ZINC
PDB chain4qgn Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qgn On the Structure and Reaction Mechanism of Human Acireductone Dioxygenase.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		F84 H88 H90 E94 H133
Binding residue
(residue number reindexed from 1)		F84 H88 H90 E94 H133
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.53: acireductone dioxygenase (Ni(2+)-requiring).
1.13.11.54: acireductone dioxygenase (Fe(2+)-requiring).
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0010308 acireductone dioxygenase (Ni2+-requiring) activity
GO:0010309 acireductone dioxygenase [iron(II)-requiring] activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0006555 methionine metabolic process
GO:0009086 methionine biosynthetic process
GO:0019509 L-methionine salvage from methylthioadenosine
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qgn, PDBe:4qgn, PDBj:4qgn
PDBsum4qgn
PubMed29193386
UniProtQ9BV57|MTND_HUMAN Acireductone dioxygenase (Gene Name=ADI1)

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