Structure of PDB 8i6i Chain A Binding Site BS01

Receptor Information
>8i6i Chain A (length=448) Species: 2018564 (Acinetobacter sp. YT-02) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDADVIVVGAGPSGSYAAKLLHDRGISVKLVEAKDRVGGRTWSSKTEAQG
GPIDFGGQWIGETHVLLPELGEELGLETVSSIKPGNDIFVFNGQVTVGEE
DQAPASASWTAELTRSFELLDEAGARLGWEAPWASPAVEALDGMTVAQWL
DENVSSDEVRMIHEVMVNILNGANTTEVSMAYWAYFVHQGEGIESLIGTR
SGAQIAWFVGGMGQVTELIADRLGDNLHLNWPVTSIEQQDSGVVVSSGDR
RLTAKYVILATPPSDASRMIFDQPLPAKRAQLQARAPMGRLAKIQVRYRD
AFWQEENLSGAAFVCGDLAFWVFDGSKPSDSLATIVGFIGGKHLDLWHSF
TPEEREARFIDMLVTNIGEKARDTVYYHETDWTEQPWTGGAPVTFMPTGL
LSSSGSALRGSAGRIYFAGTEAAPMWSGYIEGALRAGKIAATDIIARL
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 chain8i6i Chain A Residue 501 [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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PDB8i6i Crystal structure of cyclohexylamine oxidase from Acinetobacter sp. YT-02
Resolution1.49 Å
Binding residue
(original residue number in PDB)		G20 G22 P23 S24 E43 A44 K45 G50 R51 G68 Q69 W70 P243 V244 T272 M280 W393 G430 T431 G439 Y440 I441 A444
Binding residue
(residue number reindexed from 1)		G9 G11 P12 S13 E32 A33 K34 G39 R40 G57 Q58 W59 P232 V233 T261 M269 W382 G419 T420 G428 Y429 I430 A433
Annotation score4
External links