Structure of PDB 8emt Chain B Binding Site BS03

Receptor Information

>8emt Chain B (length=1221) Species: 9606 (Homo sapiens)

ELLFYVNGRKVIEKNVDPETMLLPYLRKKLRLTGTKYGCGGGGCGACTVM
ISRYNPITKRIRHHPANACLIPICSLYGAAVTTVEGIGSTHTRIHPVQER
IAKCHGTQCGFCTPGMVMSIYTLLRNHPEPTLDQLTDALGGNLCRCTGYR
PIIDACKTFCKELIFPPELMIMAEKQSQRTRVFGSERMMWFSPVTLKELL
EFKFKYPQAPVIMGNTSVGPEVKFKGVFHPVIISPDRIEELSVVNHAYNG
LTLGAGLSLAQVKDILADVVQKLPEEKTQMYHALLKHLGTLAGSQIRNMA
SLGGHIISRHPDSDLNPILAVGNCTLNLLSKEGKRQIPLNEQFLSKCPNA
DLKPQEILVSVNIPYSRKWEFVSAFRQAQRQENALAIVNSGMRVFFGEGD
GIIRELCISYGGVGPATICAKNSCQKLIGRHWNEQMLDIACRLILNEVSL
LGSAPGGKVEFKRTLIISFLFKFYLEVSQILKKMDDPIGHPIMHLSGVKH
ATGEAIYCDDMPLVDQELFLTFVTSSRAHAKIVSIDLSEALSMPGVVDIM
TAEHFLATDKVFCVGQLVCAVLADSEVQAKRAAKRVKIVYQDLEPLILTI
EESPERKLEYGNVDEAFKVVDQILEGEIHMGGQEHFYMETQSMLVVPKGE
DQEMDVYVSTQFPKYIQDIVASTLKLPANKVMCHVRRVGGAFGGKVLKTG
IIAAVTAFAANKHGRAVRCVLERGEDMLITGGRHPYLGKYKAGFMNDGRI
LALDMEHYSNAGASLDESLFVIEMGLLKMDNAYKFPNLRCRGWACRTNLP
SNTAFRGFGFPQAALITESCITEVAAKCGLSPEKVRIINMYKEIDQTPYK
QEINAKNLIQCWRECMAMSSYSLRKVAVEKFNAENYWKKKGLAMVPLKFP
VGLGSRAAGQAAALVHIYLDGSVLVTHGGIEMGQGVHTKMIQVVSRELRM
PMSNVHLRGTSTETVPNANISGGSVVADLNGLAVKDACQTLLKRLEPIIS
KNPKGTWKDWAQTAFDESINLSAVGYFRGYESDMNWEKGEGQPFEYFVYG
AACSEVEIDCLTGDHKNIRTDIVMDVGCSINPAIDIGQIEGAFIQGMGLY
TIEELNYSPQGILHTRGPDQYKIPAICDMPTELHIALLPPSQNSNTLYSS
KGLGESGVFLGCSVFFAIHDAVSAARQERGLHGPLTLNSPLTPEKIRMAC
EDKFTKMIPRDEPGSYVPWNV

Ligand information

• Ligand ID: FAD
• InChI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
• InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
• SMILES:
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
  ACDLabs 10.04: O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
• Formula: C27 H33 N9 O15 P2
• Name: FLAVIN-ADENINE DINUCLEOTIDE
• ChEMBL: CHEMBL1232653
• DrugBank: DB03147
• ZINC: ZINC000008215434
• PDB chain: 8emt Chain B Residue 3005

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8emt Cryo-EM analysis of the human aldehyde oxidase from liver
• Resolution: 2.92 Å
• Binding residue (original residue number in PDB): P263 V264 M266 G267 T269 S270 V271 L344 A345 A353 G357 H358 I360 D367
• Binding residue (residue number reindexed from 1): P210 V211 M213 G214 T216 S217 V218 L291 A292 A300 G304 H305 I307 D314
• Annotation score: 1

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

External links

• PDB: RCSB:8emt, PDBe:8emt, PDBj:8emt
• PDBsum: 8emt
• PubMed: 37289586
• UniProt: Q06278|AOXA_HUMAN Aldehyde oxidase (Gene Name=AOX1)