Structure of PDB 3zyv Chain C Binding Site BS03

Receptor Information
>3zyv Chain C (length=1244) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDELIFFVNGKKVTERNADPEVNLLFYLRKVIRLTGTKYGCGGGDCGACT
VMISRYDPISKRISHFSATACLVPICSLHGAAVTTVEGIGSTKTRIHPVQ
ERIAKGHGTQCGFCTPGMVMSIYTLLRNHPEPSTEQIMETLGGNLCRCTG
YRPIVESAKSFCTKLYEKKEFQPLDPTQELIFPPELMRMAEQNTVLTFRG
ERTTWIAPGTLNDLLELKMKHPSAPLVIGNTYLGLHMKYPIIISPARILE
LFVVTNTKQGLTLGTGLSLTQVKNVLSDVVSRLPKEKTQIYCALLKQLKT
LAGQQIRNVASLGGHIISRLPTSDLNPILGIGNCILNVASTEGIQQIPLN
DHFLAGILKPEQVLISVFVPRSSKWEFVSAFRQAPRQQNAFATVNAGMKV
VFNTITDLGILYGGIGATVISADKSCRQLIGRCWDEEMLDDAGKMICEEV
SLLMAAPGGMEEYRKTLAISFLFMFYLDVLKQLKTRDSQKLLHIEDFPGM
QSFQDVDFQQPLQDPIGRPIMHQSGIKHATGEAVFCDDMSVLPGELFLAV
VTSSKSHAKIISLDASEALASLGVVDVVTARDVPGDNGEESLYAQDEVIC
VGQIVCAVAADSYAHAQQAAKKVKIVYQDIPMIVTVQDALQYESFIGPER
KLEQGNVEEAFQCADQILEGEVHLGGQEHFYMETQSVRVVPKGEDKEMDI
YVSSQDAAFTQEMVARTLGIPKNRINCHVKRVGGAFGGKASKPGLLASVA
AVAAQKTGRPIRFILERRDDMLITGGRHPLLGKYKIGFMNNGKIKAADIQ
LYINGGCTPDDSELVIEYALLKLENAYNLRVRGRVCKTNLPSNTAFRGFG
FPQGAFVTETCMSAVAAKCRPPEKVRELNMYRTIDRTIHNQTNLLQCWEA
CVENSSYYNRKKAVDEFNQQRFWKKRGIAIIPMKFSVGFPKTFYYQAAAL
VQIYTDGSVLVAHGGVELGQGINTKMIQVASRELKIPMSYIHLDEMSTVT
VPNTVTTGASTGADVNGRAVQNACQILMKRLEPIIKQNPSGTWEEWVKEA
FVQSISLSATGYFRGYQADMDWEKGEGDIFPYFVFGAACSEVEIDCLTGA
HKNIRTDIVMDGSFSINPAVDIGQIEGAFVQGLGLYTLEELKYSPEGVLY
TRHQYKIASVTDIPEEFHVSLLTPTPNPKAIYSSKGLGEAGTFLGCSVFF
AIAAAVAAAREERPIWAINSPATAEVIRMACEDQFTNLPWSIPV
Ligand information
Ligand IDFAD
InChIInChI=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
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=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 1.5.0Cc1cc2c(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 1.5.0Cc1cc2c(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 3.341Cc1cc2N=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 10.04O=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
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain3zyv Chain C Residue 3005 [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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PDB3zyv The First Mammalian Aldehyde Oxidase Crystal Structure: Insights Into Substrate Specificity.
Resolution2.545 Å
Binding residue
(original residue number in PDB)		L264 G267 N268 T269 Y270 T308 L344 A353 S354 G357 H358 I360 S366 D367 L411 A437 F438
Binding residue
(residue number reindexed from 1)		L226 G229 N230 T231 Y232 T265 L301 A310 S311 G314 H315 I317 S323 D324 L364 A390 F391
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q772 A807 Y885 K889 R917 G1265 E1266
Catalytic site (residue number reindexed from 1) Q705 A740 Y818 K822 R847 G1188 E1189
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:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0030151 molybdenum ion 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:0006805 xenobiotic metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3zyv, PDBe:3zyv, PDBj:3zyv
PDBsum3zyv
PubMed23019336
UniProtG3X982|AOXC_MOUSE Aldehyde oxidase 3 (Gene Name=Aox3)

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