Structure of PDB 7cgs Chain A Binding Site BS01

Receptor Information
>7cgs Chain A (length=516) 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
DELLNKGDPNNLLVAVQASVEKILFSNLSAIGVIYTDSDGNSHQAFVRGN
GEVIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNPR
NFINILPPNPIEASVVTVLGIRSDYYQVSLSSLPFSTPPFSFFPTTSYPL
PNSTFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLANCV
SGMKKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPQTDDASFETFCLD
NVASYWHYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGFY
LMLGRYVGLQILQERS
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 chain7cgs Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7cgs A High-Throughput Screening Method for the Directed Evolution of Hydroxynitrile Lyase towards Cyanohydrin Synthesis.
Resolution1.6 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)		G36 G38 T39 E58 R59 A103 G108 T109 N113 A114 V116 V220 A257 W456 H457 A485 H495 P496 Q497
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.2.10: (R)-mandelonitrile lyase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0016829 lyase activity
GO:0046593 mandelonitrile lyase activity
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:7cgs, PDBe:7cgs, PDBj:7cgs
PDBsum7cgs
PubMed33146944
UniProtO24243|MDL1_PRUDU (R)-mandelonitrile lyase 1 (Gene Name=MDL1)

[Back to BioLiP]