Structure of PDB 8weq Chain A Binding Site BS01

Receptor Information
>8weq Chain A (length=394) Species: 2565366 (Arthrobacter sp. PAMC25564) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MANRKVITTQVAIMGAGPAGLMLSHLLAKAGIESTVIEIRSHQEISETVR
AGILEHGSVNLLVDSGASDRVLRDGDRHDGIELRFNGESHRIDFQDLVGE
SVWLYPQTDVFLDLAARRQADGGDVRYSVTDTTIHDLEGKPKVWFTDADG
VEYELQADFIAGADGSRSHSRFQIPEAQRKWYFHEYPFAWFGILAETPRS
SDELIYANSENGFALISQRTETVQRLYFQCDPNEDVNDWSDDRIWDAFRS
RVNGNGFELKEGPVIDKTVLKFRSFVHAPMRHGNLFLAGDAAHTVPPTGA
KGLNLALHDVKVLFEGFDSFYKSGSTALLDGYSGRALDRVWKAQQFSYWM
TSMLHTPVGGDDFARARQLGELNSVVSSRHGRAYLAEAYTGWPA
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 chain8weq Chain A Residue 400 [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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PDB8weq Structure of p-hydroxybenzoate 3-monooxygenase
Resolution3.29 Å
Binding residue
(original residue number in PDB)		G15 G17 E38 I39 R40 R50 I53 Q107 A163 D164 Y227 L270 D290 P297 A300 L303 N304
Binding residue
(residue number reindexed from 1)		G15 G17 E38 I39 R40 R50 I53 Q107 A163 D164 Y227 L270 D290 P297 A300 L303 N304
Annotation score4
External links