Structure of PDB 7px0 Chain B Binding Site BS03

Receptor Information

>7px0 Chain B (length=1253) Species: 7227 (Drosophila melanogaster)

GRITINGTSHEVNLSALPADISLNTFIREYAGLTGTKFMCQEGGCGVCVC
TLTGIHETGELRTWAVNSCLTLLNTCLGLEVTTSEGLGNKRVGYHAIQQR
LAKMNGTQCGYCSPGIVMNMYGLLKSKGGKVTMEEVENSFGGNICRCTGY
RPILDAMKSFAVDSNIQVPAECIDIEDLCKKQQPKGSQLYPDGSRWSWPV
SLGDLFAALQGAVKEKLPYMLVAGNTAHGVYRRSPDIKAFIDVSGLAELK
GHKLSADNSSLTLGGNLSLSETMELCRQLENTKGFEYLSQVWQHLDWIAN
VPVRNAGTLAGNLSIKHAHPEFPSDVFIVLEALDAQVIVQEAVDKQQTVS
LASYLGSSMEGKIIRGLVLRAYPKERFAFDSYKIMPRAQNAHAYVNAAFL
VEFTADAKVKSARICFGGIHPEFVHATAIENLIRDKNPFENGLVEKAFGQ
LSTLLQPDAVLPDASPVYRRKLACGLFYKFLLKIAAQRKQGLGSRFVTGG
SLLKRPVSSGQQSFETFQEHYPVTKATEKHEGLIQCSGEATYSNDLPTQH
NQLWAAFVIAKKVGAKVTKVDTQPALDLPGVVAYLDAKDIPGPNYVGPKI
RDQFFFPKDEELFATGEIKFYGQPVGIILANSNSLANRAAELVKLTYEGG
AEEILPSLKAVLDKVGSEAGNKRLEQPIKSTIDVLQLEEPFDVSSSGQLD
MGLQYHYYMEPQTTVVLPFEGGLQVYAATQWMDLTQDTIANVLNLKSNDV
QVKTRRIGGGYGGKATRCNLAAAAAALAAHKLNRPIRFVQSLESIMTSLG
KRWAFHCDYDFFVQKSGKISGIVSRFYEDAGYLANESPIGHTVLLSKNCY
EFSDNYKLDGYLVCTDSPSNTPCRAPGSVEGIAMMENIIEHIAFETGVDP
ADVRFANLLPAHKMGDMMPRFLESTKYRERKAEAIAHNKENRWHKRGLGL
CIMEYQIGYFGQYPATVAIYHSDGTVVVSHGGIEMGQGMNTKISQVAAHT
LGIPMEQVRIEASDTINGANSMVTGGAVGSETLCFAVRKACETLNERLKP
VREEVKPENWQDLIQEAYNRKINLIASDQCKQGDMDPYSVCGLCLTEVEL
DVLTGNYIVGRVDILEDTGESLNPNVDIGQIEGAFMMGLGYWTSEQVIAD
PKTGECLTNRTWTYKPPGAKDIPTDLRIELLPKSPNKAGFMRSKATGEPA
ICLSIAVAFALQQALQSARDDAGVPKSWVTLTAPMTPEHLVLHSGTEPSF
KLN

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: 7px0 Chain B Residue 1305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7px0 Drosophila melanogaster's Aldehyde Oxidase 1: The First Invertebrate AOX structure
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): G45 M238 L239 A241 G242 N243 T244 A245 N284 I316 A317 V321 G325 T326 A328 G329 N330 S332 F340 S342 D343 I381 I382 K401 W1181
• Binding residue (residue number reindexed from 1): G43 M220 L221 A223 G224 N225 T226 A227 N266 I298 A299 V303 G307 T308 A310 G311 N312 S314 F322 S324 D325 I363 I364 K383 W1162
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.2.3.8: pyridoxal oxidase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004031 aldehyde oxidase activity
• GO:0004732 pyridoxal oxidase activity
• GO:0005506 iron ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0050660 flavin adenine dinucleotide binding
• GO:0051536 iron-sulfur cluster binding
• GO:0051537 2 iron, 2 sulfur cluster binding
• GO:0071949 FAD binding

Biological Process

• GO:0042817 pyridoxal metabolic process

Cellular Component

• GO:0005777 peroxisome
• GO:0005829 cytosol

External links

• PDB: RCSB:7px0, PDBe:7px0, PDBj:7px0
• PDBsum: 7px0
• UniProt: Q9VF53