Structure of PDB 8jm5 Chain B Binding Site BS01

Receptor Information
>8jm5 Chain B (length=518) Species: 3755 (Prunus dulcis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHLANTSAHDFSYLKFVYNATDTSLEGSYDYIVIGGGTSGCPLAATLSE
KYKVLLLERGTIATEYPNTLTADGFAYNLQQQDDGKTPVERFVSEDGIDN
VRARILGGTTIINAGVYARANISFYSQTGIEWDLDLVNKTYEWVEDAIVV
KPNNQSWQSVIGEGFLEAGILPDNGFSLDHEAGTRLTGSTFDNNGTRHAA
DELLNKGDPNNLLVAVQASVEKILFSSNLSAIGVIYTDSDGNSHQAFVRG
NGEVIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNP
RNFINILPPNPIEASVVTVLGIRSDYYQVSASVLPFSTPLFSLFPTTSYP
LPNSTFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLANC
VSGMKKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPQTDDASFETFCL
DNVASYWHYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGF
YLMLGRYVGLQILQERSI
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 chain8jm5 Chain B 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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PDB8jm5 Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A/S333V/P340L from Prunus communis
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G33 G35 T36 E55 R56 G105 T106 N110 A111 V113 V217 A258 W459 H460 A488 H498 P499 Q500
Binding residue
(residue number reindexed from 1)		G36 G38 T39 E58 R59 G108 T109 N113 A114 V116 V220 A258 W457 H458 A486 H496 P497 Q498
Annotation score1
External links