Structure of PDB 6sw2 Chain A Binding Site BS01

Receptor Information
>6sw2 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]
NHIDVLINGCGIGGAMLAYLLGRQGHRVVVVEQARRERAINGADLLKPAG
IRVVEAAGLLAEVTRRGGRVRHELEVYHDGELLRYFNYSSVDARGYFILM
PCESLRRLVLEKIDGEATVEMLFETRIEAVQRDERHAIDQVRLNDGRVLR
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 chain6sw2 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sw2 Photoinduced monooxygenation involving NAD(P)H-FAD sequential single-electron transfer.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N11 G14 G16 E35 Q36 R41 N44 G45 A46 D161 I272 G291 D292 P299 G302 G304
Binding residue
(residue number reindexed from 1)		N8 G11 G13 E32 Q33 R38 N41 G42 A43 D158 I269 G288 D289 P296 G299 G301
Annotation score2
Binding affinityMOAD: Kd=259.8nM
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:6sw2, PDBe:6sw2, PDBj:6sw2
PDBsum6sw2
PubMed32451409
UniProtQ9HWJ1

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