Structure of PDB 5epg Chain A Binding Site BS01

Receptor Information
>5epg Chain A (length=1288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASELLFYVNGRKVIEKNVDPETMLLPYLRKKLRLTGTKYGCGGGGCGACT
VMISRYNPITKRIRHHPANACLIPICSLYGAAVTTVEGIGSTHTRIHPVQ
ERIAKCHGTQCGFCTPGMVMSIYTLLRNHPEPTLDQLTDALGGNLCRCTG
YRPIIDACKTFCKTPKLFAEEEFLPLDPTQELIFPPELMIMAEKQSQRTR
VFGSERMMWFSPVTLKELLEFKFKYPQAPVIMGNTSVGPEVKFKGVFHPV
IISPDRIEELSVVNHAYNGLTLGAGLSLAQVKDILADVVQKLPEEKTQMY
HALLKHLGTLAGSQIRNMASLGGHIISRHPDSDLNPILAVGNCTLNLLSK
EGKRQIPLNEQFLSKCPNADLKPQEILVSVNIPYSRKWEFVSAFRQAQRQ
ENALAIVNSGMRVFFGEGDGIIRELCISYGGVGPATICAKNSCQKLIGRH
WNEQMLDIACRLILNEVSLLGSAPGGKVEFKRTLIISFLFKFYLEVSQIL
KKMDPVHYPSLADKYESALEDLHSHHCSTLKYQNPKQHPEDPIGHPIMHL
SGVKHATGEAIYCDDMPLVDQELFLTFVTSSRAHAKIVSIDLSEALSMPG
VVDIMTAEHLSDVNSFCKFLATDKVFCVGQLVCAVLADSEVQAKRAAKRV
KIVYQDLEPLILTIEESIQSFKPERKLEYGNVDEAFKVVDQILEGEIHMG
GQEHFYMETQSMLVVPKGEDQEMDVYVSTQFPKYIQDIVASTLKLPANKV
MCHVRRVGGAFGGKVLKTGIIAAVTAFAANKHGRAVRCVLERGEDMLITG
GRHPYLGKYKAGFMNDGRILALDMEHYSNAGASLSLFVIEMGLLKMDNAY
KFPNLRCRGWACRTNLPSNTAFRGFGFPQAALITESCITEVAAKCGLSPE
KVRIINMYKEIDQTPYKQEINAKNLIQCWRECMAMSSYSLRKVAVEKFNA
ENYWKKKGLAMVPLKFPVGLGSRAAGQAAALVHIYLDGSVLVTHGGIEMG
QGVHTKMIQVVSRELRMPMSNVHLRGTSTETVPNANISGGSVVADLNGLA
VKDACQTLLKRLEPIISKNPKGTWKDWAQTAFDESINLSAVGYFRGYESD
MNWEKGEGQPFEYFVYGAACSEVEIDCLTGDHKNIRTDIVMDVGCSINPA
IDIGQIEGAFIQGMGLYTIEELNYSPQGILHTRGPDQYKIPAICDMPTEL
HIALLPPSQNSNTLYSSKGLGELGVFLGCSVFFAIHDAVSAARQERGLHG
PLTLNSPLTPEKIRMACEDKFTKMIPRDEPGSYVPWNV
Ligand information
Ligand IDFES
InChIInChI=1S/2Fe.2S
InChIKeyNIXDOXVAJZFRNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[Fe]1S[Fe]S1
CACTVS 3.341
OpenEye OEToolkits 1.5.0		S1[Fe]S[Fe]1
FormulaFe2 S2
NameFE2/S2 (INORGANIC) CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain5epg Chain A Residue 3001 [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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PDB5epg Optimization of the Expression of Human Aldehyde Oxidase for Investigations of Single-Nucleotide Polymorphisms.
Resolution3.39 Å
Binding residue
(original residue number in PDB)		Q113 C114 G115 C117 C149 C151
Binding residue
(residue number reindexed from 1)		Q110 C111 G112 C114 C146 C148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q776 V811 M889 K893 R921 G1269 E1270
Catalytic site (residue number reindexed from 1) Q730 V765 M841 K845 R873 G1221 E1222
Enzyme Commision number 1.17.3.-
1.2.3.1: aldehyde oxidase.
Gene Ontology
Molecular Function
GO:0004031 aldehyde oxidase activity
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0043546 molybdopterin cofactor binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0051287 NAD binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding
GO:0071949 FAD binding
Biological Process
GO:0006629 lipid metabolic process
GO:0006805 xenobiotic metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5epg, PDBe:5epg, PDBj:5epg
PDBsum5epg
PubMed26842593
UniProtQ06278|AOXA_HUMAN Aldehyde oxidase (Gene Name=AOX1)

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