Structure of PDB 8jm7 Chain A Binding Site BS02

Receptor Information
>8jm7 Chain A (length=510) Species: 3755 (Prunus dulcis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LANTSAHDFSYLKFVYNATDTSLEGSYDYIVIGGGTSGCPLAATLSEKYK
VLLLERGTIATEYPNTLTADGFAYNLQQQDDGKTPVERFVSEDGIDNVRA
RILGGTTIINAGVYARANISFYSQTGIEWDLDLVNKTYEWVEDAIVVKPN
NQSWQSVIGEGFLEAGILPDNGFSLDHEAGTRLTGSTFDNNGTRHAADEL
LNKGDPNNLLVAVQASVEKILFSNLSAIGVIYTDSDGNSHQAFVRGNGEV
IVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNPRNFI
NILPPNPIEASVVTVLGIRSDYYQVSASVLPFSTPLFSLFPTTSYPLPNS
TFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLANCVSGM
KKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPDASFETFCLDNVASYW
HYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGFYLMLGRY
VGLQILQERS
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 chain8jm7 Chain A Residue 602 [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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PDB8jm7 Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant from Prunus communis mutant L331A complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (Form A)
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G33 G35 T36 E55 R56 A100 G105 T106 N110 A111 V113 V217 A258 W459 H460 A488 H498 P499 Q500
Binding residue
(residue number reindexed from 1)		G33 G35 T36 E55 R56 A100 G105 T106 N110 A111 V113 V217 A254 W450 H451 A479 H489 P490 Q491
Annotation score1
External links