Structure of PDB 7px0 Chain C Binding Site BS03

Receptor Information

>7px0 Chain C (length=1252) Species: 7227 (Drosophila melanogaster)

AGRITINGTSHEVNLSALPADISLNTFIREYAGLTGTKFMCQEGGCGVCV
CTLTGIHPETGELRTWAVNSCLTLLNTCLGLEVTTSEGLGNKRVGYHAIQ
QRLAKMNGTQCGYCSPGIVMNMYGLLKSKGGKVTMEEVENSFGGNICRCT
GYRPILDAMKSFAVDSNIQVPAECIDIEDLSTKKQQPKGSQLYPDGSRWS
WPVSLGDLFAALQGAVKEKLPYMLVAGNTAHGVYRRSPDIKAFIDVSGLA
ELKGHKLSADNSSLTLGGNLSLSETMELCRQLENTKGFEYLSQVWQHLDW
IANVPVRNAGTLAGNLSIKHAHPEFPSDVFIVLEALDAQVIVQEAVDKQQ
TVSLASYLGSSMEGKIIRGLVLRAYPKERFAFDSYKIMPRAQNAHAYVNA
AFLVEFTADAKVKSARICFGGIHPEFVHATAIENLIRDKNPFENGLVEKA
FGQLSTLLQPDAVLPDASPVYRRKLACGLFYKFLLKIAAQRKQGLGSRFV
TGGSLLKRPVSSGQQSFETFQEHYPVTKATEKHEGLIQCSGEATYSNDLP
TQHNQLWAAFVIAKKVGAKVTKVDTQPALDLPGVVAYLDAKDIPGPNYVG
PKIRDQFFFPKDEELFATGEIKFYGQPVGIILANSNSLANRAAELVKLTY
EGGAEEILPSLKAVLDKVNKRLEQPIKSTIDVLQLEEPFDVSSSGQLDMG
LQYHYYMEPQTTVVLPFEGGLQVYAATQWMDLTQDTIANVLNLKSNDVQV
KTRRIGGGYGGKATRCNLAAAAAALAAHKLNRPIRFVQSLESIMTSLGKR
WAFHCDYDFFVQKSGKISGIVSRFYEDAGYLANESPIGHTVLLSKNCYEF
SDNYKLDGYLVCTDSPSNTPCRAPGSVEGIAMMENIIEHIAFETGVDPAD
VRFANLLPAHKMGDMMPRFLESTKYRERKAEAIAHNKENRWHKRGLGLCI
MEYQIGYFGQYPATVAIYHSDGTVVVSHGGIEMGQGMNTKISQVAAHTLG
IPMEQVRIEASDTINGANSMVTGGAVGSETLCFAVRKACETLNERLKPVR
EEVKPENWQDLIQEAYNRKINLIASDQCKQGDMDPYSVCGLCLTEVELDV
LTGNYIVGRVDILEDTGESLNPNVDIGQIEGAFMMGLGYWTSEQVIADPK
TGECLTNRTWTYKPPGAKDIPTDLRIELLPKSPNKAGFMRSKATGEPAIC
LSIAVAFALQQALQSARDDAGVPKSWVTLTAPMTPEHLVLHSGTEPSQFK
LN

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 C 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 V248 N284 I316 A317 V321 G325 T326 A328 G329 N330 S332 I333 F340 S342 D343 I381 I382 K401 W1181
• Binding residue (residue number reindexed from 1): G44 M223 L224 A226 G227 N228 T229 A230 V233 N269 I301 A302 V306 G310 T311 A313 G314 N315 S317 I318 F325 S327 D328 I366 I367 K386 W1160
• 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