Structure of PDB 8dhk Chain B Binding Site BS01

Receptor Information
>8dhk Chain B (length=405) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NHYEVLVLGGGSGGITMAARMKRKVGAENVAIVEPSERHFYQPIWTLVGA
GAKQLSSSGRPTASVIPSGVEWIKARVTELNPDKNCIHTDDDEKISYRYL
IIALGIQLDYEKIKGLPEGFAHPKIGSNYSVKTVEKTWKALQDFKEGNAI
FTFPNTPVKCAGAPQEIMYLSEAYFRKTGKRSKANIIFNTSLGAIFGVKK
YADALQEIIQERNLTVNYKKNLIEVRADKQEAVFENLDKPGETQVISYEM
LHVTPPMSPPDVLKTSPVADAAGWVDVDKETLQHRRYPNVFGIGDCTNLP
TSKTAAAVAAQSGILDRTISVIMKNQTPTKKYDGYTSCPLVTGYNRVILA
EFDYKAEPLETFPFDQSKERLSMYLMKADLMPFLYWNMMLRGYWGGPAFL
RKLFH
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 chain8dhk Chain B Residue 501 [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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PDB8dhk Sulfide oxidation in human sulfide quinone oxidoreductase is enthalpically driven: Contributions of the Lys-207 general base
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S53 G54 E75 P76 Q83 P84 R117 V118 L145 G146 Y170 C201 G335 D336 K344 T345 A346 P380 K418
Binding residue
(residue number reindexed from 1)		S12 G13 E34 P35 Q42 P43 R76 V77 L104 G105 Y129 C160 G294 D295 K303 T304 A305 P339 K377
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.5.8: eukaryotic sulfide quinone oxidoreductase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0048038 quinone binding
GO:0070224 sulfide:quinone oxidoreductase activity
GO:0071949 FAD binding
GO:0106436 glutathione-dependent sulfide quinone oxidoreductase activity
Biological Process
GO:0070221 sulfide oxidation, using sulfide:quinone oxidoreductase
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8dhk, PDBe:8dhk, PDBj:8dhk
PDBsum8dhk
PubMed
UniProtQ9Y6N5|SQOR_HUMAN Sulfide:quinone oxidoreductase, mitochondrial (Gene Name=SQOR)

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