Structure of PDB 4uhx Chain A Binding Site BS05

Receptor Information
>4uhx Chain A (length=1290) 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
KKMDPVHYPSLADKYESALEDLHSHHCSTLKYQNIGPKQHPEDPIGHPIM
HLSGVKHATGEAIYCDDMPLVDQELFLTFVTSSRAHAKIVSIDLSEALSM
PGVVDIMTAEHLSDVNSFCKFLATDKVFCVGQLVCAVLADSEVQAKRAAK
RVKIVYQDLEPLILTIEESIQSFKPERKLEYGNVDEAFKVVDQILEGEIH
MGGQEHFYMETQSMLVVPKGEDQEMDVYVSTQFPKYIQDIVASTLKLPAN
KVMCHVRRVGGAFGGKVLKTGIIAAVTAFAANKHGRAVRCVLERGEDMLI
TGGRHPYLGKYKAGFMNDGRILALDMEHYSNAGASLSLFVIEMGLLKMDN
AYKFPNLRCRGWACRTNLPSNTAFRGFGFPQAALITESCITEVAAKCGLS
PEKVRIINMYKEIDQTPYKQEINAKNLIQCWRECMAMSSYSLRKVAVEKF
NAENYWKKKGLAMVPLKFPVGLGSRAAGQAAALVHIYLDGSVLVTHGGIE
MGQGVHTKMIQVVSRELRMPMSNVHLRGTSTETVPNANISGGSVVADLNG
LAVKDACQTLLKRLEPIISKNPKGTWKDWAQTAFDESINLSAVGYFRGYE
SDMNWEKGEGQPFEYFVYGAACSEVEIDCLTGDHKNIRTDIVMDVGCSIN
PAIDIGQIEGAFIQGMGLYTIEELNYSPQGILHTRGPDQYKIPAICDMPT
ELHIALLPPSQNSNTLYSSKGLGESGVFLGCSVFFAIHDAVSAARQERGL
HGPLTLNSPLTPEKIRMACEDKFTKMIPRDEPGSYVPWNV
Ligand information
Ligand IDRTZ
InChIInChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m1/s1
InChIKeyKLBQZWRITKRQQV-MRXNPFEDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01S(c2cc1N(c3c(Sc1cc2)cccc3)CCC4N(C)CCCC4)C
CACTVS 3.370CSc1ccc2Sc3ccccc3N(CC[CH]4CCCCN4C)c2c1
OpenEye OEToolkits 1.7.2CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC
OpenEye OEToolkits 1.7.2C[N@]1CCCC[C@@H]1CCN2c3ccccc3Sc4c2cc(cc4)SC
CACTVS 3.370CSc1ccc2Sc3ccccc3N(CC[C@H]4CCCCN4C)c2c1
FormulaC21 H26 N2 S2
Name10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine
ChEMBLCHEMBL1357558
DrugBank
ZINCZINC000001530697
PDB chain4uhx Chain A Residue 3009 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uhx Structural Insights Into Xenobiotic and Inhibitor Binding to Human Aldehyde Oxidase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H575 E577 D578 S1060 R1061 R1064 M1065 P1066
Binding residue
(residue number reindexed from 1)		H540 E542 D543 S1014 R1015 R1018 M1019 P1020
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q776 V811 M889 K893 R921 G1269 E1270
Catalytic site (residue number reindexed from 1) Q732 V767 M843 K847 R875 G1223 E1224
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:4uhx, PDBe:4uhx, PDBj:4uhx
PDBsum4uhx
PubMed26322824
UniProtQ06278|AOXA_HUMAN Aldehyde oxidase (Gene Name=AOX1)

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