Structure of PDB 4uhw Chain A Binding Site BS03

Receptor Information
>4uhw Chain A (length=1288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASELLFYVNGRKVIEKNVDPETMLLPYLRKKLRLTGTKYGCGGGGCGACT
VMISRYNPITKRIRHHPANACLIPICSLYGAAVTTVEGIGSTHTRIHPVQ
ERIAKCHGTQCGFCTPGMVMSIYTLLRNHPEPTLDQLTDALGGNLCRCTG
YRPIIDACKTFCKTPKLFAEEEFLPLDPTQELIFPPELMIMAEKQSQRTR
VFGSERMMWFSPVTLKELLEFKFKYPQAPVIMGNTSVGPEVKFKGVFHPV
IISPDRIEELSVVNHAYNGLTLGAGLSLAQVKDILADVVQKLPEEKTQMY
HALLKHLGTLAGSQIRNMASLGGHIISRHPDSDLNPILAVGNCTLNLLSK
EGKRQIPLNEQFLSKCPNADLKPQEILVSVNIPYSRKWEFVSAFRQAQRQ
ENALAIVNSGMRVFFGEGDGIIRELCISYGGVGPATICAKNSCQKLIGRH
WNEQMLDIACRLILNEVSLLGSAPGGKVEFKRTLIISFLFKFYLEVSQIL
KKMDPVHYPSLADKYESALEDLHSHHCSTLKYQNPKQHPEDPIGHPIMHL
SGVKHATGEAIYCDDMPLVDQELFLTFVTSSRAHAKIVSIDLSEALSMPG
VVDIMTAEHLSDVNSFCKFLATDKVFCVGQLVCAVLADSEVQAKRAAKRV
KIVYQDLEPLILTIEESIQSFKPERKLEYGNVDEAFKVVDQILEGEIHMG
GQEHFYMETQSMLVVPKGEDQEMDVYVSTQFPKYIQDIVASTLKLPANKV
MCHVRRVGGAFGGKVLKTGIIAAVTAFAANKHGRAVRCVLERGEDMLITG
GRHPYLGKYKAGFMNDGRILALDMEHYSNAGASLSLFVIEMGLLKMDNAY
KFPNLRCRGWACRTNLPSNTAFRGFGFPQAALITESCITEVAAKCGLSPE
KVRIINMYKEIDQTPYKQEINAKNLIQCWRECMAMSSYSLRKVAVEKFNA
ENYWKKKGLAMVPLKFPVGLGSRAAGQAAALVHIYLDGSVLVTHGGIEMG
QGVHTKMIQVVSRELRMPMSNVHLRGTSTETVPNANISGGSVVADLNGLA
VKDACQTLLKRLEPIISKNPKGTWKDWAQTAFDESINLSAVGYFRGYESD
MNWEKGEGQPFEYFVYGAACSEVEIDCLTGDHKNIRTDIVMDVGCSINPA
IDIGQIEGAFIQGMGLYTIEELNYSPQGILHTRGPDQYKIPAICDMPTEL
HIALLPPSQNSNTLYSSKGLGESGVFLGCSVFFAIHDAVSAARQERGLHG
PLTLNSPLTPEKIRMACEDKFTKMIPRDEPGSYVPWNV
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 chain4uhw Chain A Residue 3006 [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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PDB4uhw Structural Insights Into Xenobiotic and Inhibitor Binding to Human Aldehyde Oxidase
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G46 G47 P263 V264 M266 G267 N268 T269 S270 V271 L344 A345 A353 S354 G357 H358 H363 S366 D367 I410 L411 L438
Binding residue
(residue number reindexed from 1)		G43 G44 P229 V230 M232 G233 N234 T235 S236 V237 L310 A311 A319 S320 G323 H324 H329 S332 D333 I376 L377 L404
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q776 V811 M889 R921 G1269 E1270
Catalytic site (residue number reindexed from 1) Q730 V765 M841 R873 G1221 E1222
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4uhw, PDBe:4uhw, PDBj:4uhw
PDBsum4uhw
PubMed26322824
UniProtQ06278|AOXA_HUMAN Aldehyde oxidase (Gene Name=AOX1)

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