Structure of PDB 6ui5 Chain A Binding Site BS01

Receptor Information
>6ui5 Chain A (length=497) Species: 299254 (Streptomyces sp. NRRL 11266) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPVVVVGAGPAGLMLACELAMRDVPAVLVDIHPTQRAEAPAMAINAGTLE
MLDQRGLAAGLREGTVTFPEVRFADLRLAFEKVQGPREPTHMVLQSRLEK
VLIDRAVELGVDLRWATRLTGFEEAADGSGVTVTLASDAGEEQLRCRYLV
GCDGRESIVRKQAGIDYVGDDWVIVRGIVGDVAINREDVAPEQYGLSYTD
NGDQFLGAPLSPDVMRVFSAEFSTEPPEFEDGPATLEQLGDAVKRLTGKE
LKATEAHWLQHYSIVTRNAEQYRKGRVFIAGDAAHVHYPYNGQGLGTAIG
DAVNLGWKIAAEVHGWAPADLLDSYHVERHLAGRLACMNIQAQLALLYPR
PLARYMREMMGEFLKFDEVNVFLAEIVTNLGPAVPIAYEGVPEPVEGDRL
LGRRLPKVQIKTADGDMGVAETLQSGRGVLLDLSGDASAQEESGWADRVD
VVRAQPVPDLPGTLLLRPDGCVAWHDGGGWGQDELRTALRTWFGAPT
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 chain6ui5 Chain A Residue 601 [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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PDB6ui5 Tmn9 in complex with cofactor FAD
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V8 G9 G11 A13 D32 I33 H34 R38 P42 A43 L121 D155 Y264 G283 D284 P291 G296 L297
Binding residue
(residue number reindexed from 1)		V6 G7 G9 A11 D30 I31 H32 R36 P40 A41 L119 D153 Y262 G281 D282 P289 G294 L295
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:6ui5, PDBe:6ui5, PDBj:6ui5
PDBsum6ui5
PubMed
UniProtQ1MX79

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