Structure of PDB 3h8i Chain A Binding Site BS01

Receptor Information
>3h8i Chain A (length=356) Species: 2283 (Acidianus ambivalens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKVLVLGGRFGALTAAYTLKRLVGSKADVKVINKSRFSYFRPALPHVAIG
VRDVDELKVDLSEALPEKGIQFQEGTVEKIDAKSSMVYYTKPDGSMAEEE
YDYVIVGIGAHLATELVKGWDKYGYSVCEPEFATKLREKLESFQGGNIAI
GSGPFYQGHNPKPKVPENFVPNADSACEGPVFEMSLMLHGYFKKKGMLDK
VHVTVFSPGEYLSDLSPNSRKAVASIYNQLGIKLVHNFKIKEIREHEIVD
EKGNTIPADITILLPPYTGNPALKNSTPDLVDDGGFIPTDLNMVSIKYDN
VYAVGDANSMTVPKLGYLAVMTGRIAAQHLANRLGVPTKVDKYYPTIVCV
ADNPYE
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 chain3h8i Chain A Residue 1001 [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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PDB3h8i Structural and functional insights into sulfide:quinone oxidoreductase.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G8 G9 R10 F11 N34 K35 A44 T77 V78 G108 I109 V128 C129 N271 G306 D307 K315 L316 G317 Y318
Binding residue
(residue number reindexed from 1)		G7 G8 R9 F10 N33 K34 A43 T76 V77 G107 I108 V127 C128 N270 G305 D306 K314 L315 G316 Y317
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C129 C178 D215 C350 D353
Catalytic site (residue number reindexed from 1) C128 C177 D214 C349 D352
Enzyme Commision number 1.8.5.4: bacterial sulfide:quinone reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0048038 quinone binding
GO:0070224 sulfide:quinone oxidoreductase activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3h8i, PDBe:3h8i, PDBj:3h8i
PDBsum3h8i
PubMed19438211
UniProtQ7ZAG8|SQRD_ACIAM Sulfide-quinone reductase (Gene Name=sqr)

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