Structure of PDB 6yru Chain AAA Binding Site BS01

Receptor Information
>6yru Chain AAA (length=573) Species: 554065 (Chlorella variabilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPVAGQKYDYILVGGGTAACVLANRLSADGSKRVLVLEAGPDNTSRDVKI
PAAITRLFRSPLDWNLFSELQEQLAERQIYMARGRLLGGSSATNATLYHR
GAAGDYDAWGVEGWSSEDVLSWFVQAETNADFGPGAYHGSGGPMRVENPR
YTNKQLHTAFFKAAEEVGLTPNSDFNDWSHDHAGYGTFQVMQDKGTRADM
YRQYLKPVLGRRNLQVLTGAAVTKVNIDQAAGKAQALGVEFSTDGPTGER
LSAELAPGGEVIMCAGAVHTPFLLKHSGVGPSAELKEFGIPVVSNLAGVG
QNLQDQPACLTAAPVKEKYDGIAISDHIYNEKGQIRKRAIASYLLGGRGG
LTSTGCDRGAFVRTAGQALPDLQVRFVPGMALDPDGVSTYVRFAKFQSQG
LKWPSGITMQLIACRPQSTGSVGLKSADPFAPPKLSPGYLTDKDGADLAT
LRKGIHWARDVARSSALSEYLDGELFPGSGVVSDDQIDEYIRRSIHSSNA
ITGTCKMGNAGDSSSVVDNQLRVHGVEGLRVVDASVVPKIPGGQTGAPVV
MIAERAAALLTGKATIGASAAAP
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 chain6yru Chain AAA Residue 703 [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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PDB6yru Mechanism and dynamics of fatty acid photodecarboxylase.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		G90 G92 T93 A94 E114 A115 F134 W140 A158 R159 G165 S166 N170 A171 T172 L173 M267 A297 V298 C340 A341 G342 H345 N575 D609 A610 Q620 T621 G622
Binding residue
(residue number reindexed from 1)		G14 G16 T17 A18 E38 A39 F58 W64 A82 R83 G89 S90 N94 A95 T96 L97 M191 A221 V222 C264 A265 G266 H269 N499 D533 A534 Q544 T545 G546
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.106: fatty acid photodecarboxylase.
Gene Ontology
Molecular Function
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:6yru, PDBe:6yru, PDBj:6yru
PDBsum6yru
PubMed33833098
UniProtA0A248QE08|FAP_CHLVA Fatty acid photodecarboxylase, chloroplastic (Gene Name=FAP)

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