Structure of PDB 7opn Chain B Binding Site BS05

Receptor Information
>7opn Chain B (length=1295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASELLFYVNGRKVIEKNVDPETMLLPYLRKKLRLTGTKYGCGGGGCGACT
VMISRYNPITKRIRHHPANACLIPICSLYGAAVTTVEGIGSTHTRIHPVQ
ERIAKCHGTQCGFCTPGMVMSIYTLLRNHPEPTLDQLTDALGGNLCRCTG
YRPIIDACKTFCKPKLFAEEEFLPLDPTQELIFPPELMIMAEKQSQRTRV
FGSERMMWFSPVTLKELLEFKFKYPQAPVIMGNTSVGPEVKFKGVFHPVI
ISPDRIEELSVVNHAYNGLTLGAGLSLAQVKDILADVVQKLPEEKTQMYH
ALLKHLGTLAGSQIRNMASLGGHIISRHPDSDLNPILAVGNCTLNLLSKE
GKRQIPLNEQFLSKCPNADLKPQEILVSVNIPYSRKWEFVSAFRQAQRQE
NALAIVNSGMRVFFGEGDGIIRELCISYGGVGPATICAKNSCQKLIGRHW
NEQMLDIACRLILNEVSLLGSAPGGKVEFKRTLIISFLFKFYLEVSQILK
KMDPVHYPSLADKYESALEDLHSKHHCSTLKYQNQHPEDPIGHPIMHLSG
VKHATGEAIYCDDMPLVDQELFLTFVTSSRAHAKIVSIDLSEALSMPGVV
DIMTAEHLSDVNSFCFFTEAEKFLATDKVFCVGQLVCAVLADSEVQAKRA
AKRVKIVYQDLEPLILTIEESIQHNSSFKPERKLEYGNVDEAFKVVDQIL
EGEIHMGGQEHFYMETQSMLVVPKGEDQEMDVYVSTQFPKYIQDIVASTL
KLPANKVMCHVRRVGGAFGGKVLKTGIIAAVTAFAANKHGRAVRCVLERG
EDMLITGGRHPYLGKYKAGFMNDGRILALDMEHYSNAGASLDESLFVIEM
GLLKMDNAYKFPNLRCRGWACRTNLPSNTAFRGFGFPQAALITESCITEV
AAKCGLSPEKVRIINMYKEIDQTPYKQEINAKNLIQCWRECMAMSSYSLR
KVAVEKFNAENYWKKKGLAMVPLKFPVGLGSRAAGQAAALVHIYLDGSVL
VTHGGIEMGQGVHTKMIQVVSRELRMPMSNVHLRGTSTETVPNANISGGS
VVADLNGLAVKDACQTLLKRLEPIISKNPKGTWKDWAQTAFDESINLSAV
GYFRGYESDMNWEKGEGQPFEYFVYGAACSEVEIDCLTGDHKNIRTDIVM
DVGCSINPAIDIGQIEGAFIQGMGLYTIEELNYSPQGILHTHGPDQYKIP
AICDMPTELHIALLPPSQNSNTLYSSKGLGESGVFLGCSVFFAIHDAVSA
ARQERGLHLTLNSPLTPEKIRMACEDKFTKMIPRDEPGSYVPWNV
Ligand information
Ligand IDRAL
InChIInChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
InChIKeyGZUITABIAKMVPG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
ACDLabs 10.04O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCCCC4)cc5
FormulaC28 H27 N O4 S
NameRALOXIFENE
ChEMBLCHEMBL81
DrugBankDB00481
ZINCZINC000000538275
PDB chain7opn Chain B Residue 3010 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7opn Interrogating the Inhibition Mechanisms of Human Aldehyde Oxidase by X-ray Crystallography and NMR Spectroscopy: The Raloxifene Case.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G452 D453 G454 H484 N486 H541 Y542
Binding residue
(residue number reindexed from 1)		G417 D418 G419 H449 N451 H506 Y507
Annotation score1
Binding affinityBindingDB: IC50=8.0nM,Ki=2.3nM
Enzymatic activity
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

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7opn, PDBe:7opn, PDBj:7opn
PDBsum7opn
PubMed34415167
UniProtQ06278|AOXA_HUMAN Aldehyde oxidase (Gene Name=AOX1)

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