Structure of PDB 6sw1 Chain A Binding Site BS01

Receptor Information
>6sw1 Chain A (length=367) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NHIDVLINGCGIGGAMLAYLLGRQGHRVVVVEQARREYARNRADLLKPAG
IRVVEAAGLLAEVTRRGGRVRHELEVYHDGELLRYFNYSSVDARGYFILM
PGESLRRLVLEKIDGEATVEMLFETRIEAVQRDERHAIDQVRLNDGRVLR
PRVVVGADGIASYVRRRLLDIDVERRPYPSPMLVGTFALAPCVAERNRLY
VDSQGGLAYFYPIGFDRARLVVSFPREEARELMADTRGESLRRRLQRFVG
DESAEAIAAVTGTSRFKGIPIGYLNLDRYWADNVAMLGDAIHNVHPITGQ
GMNLAIEDASALADALDLALRDACALEDALAGYQAERFPVNQAIVSYGHA
LATSLEDRQRFAGVFDT
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 chain6sw1 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sw1 Photoinduced monooxygenation involving NAD(P)H-FAD sequential single-electron transfer.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G12 G14 G16 E35 Q36 N44 R45 A46 D161 G162 I272 P273 G291 D292 G302 G304
Binding residue
(residue number reindexed from 1)		G9 G11 G13 E32 Q33 N41 R42 A43 D158 G159 I269 P270 G288 D289 G299 G301
Annotation score2
Binding affinityMOAD: Kd=37.5nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity
GO:0008688 3-(3-hydroxyphenyl)propionate hydroxylase activity
GO:0071949 FAD binding
Biological Process
GO:0019622 3-(3-hydroxy)phenylpropionate catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6sw1, PDBe:6sw1, PDBj:6sw1
PDBsum6sw1
PubMed32451409
UniProtQ9HWJ1

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