Structure of PDB 5ncc Chain C Binding Site BS01

Receptor Information
>5ncc Chain C (length=578) Species: 554065 (Chlorella variabilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SASAVEDIRKVLSDSSSPVAGQKYDYILVGGGTAACVLANRLSADGSKRV
LVLEAGPDNTSRDVKIPAAITRLFRSPLDWNLFSELQEQLAERQIYMARG
RLLGGSSATNATLYHRGAAGDYDAWGVEGWSSEDVLSWFVQAETNADFGP
GAYHGSGGPMRVENPRYTNKQLHTAFFKAAEEVGLTPNSDFNDWSHDHAG
YGTFQVMQDKGTRADMYRQYLKPVLGRRNLQVLTGAAVTKVNIDGKAQAL
GVEFSTDGPTGERLSAELAPGGEVIMCAGAVHTPFLLKHSGVGPSAELKE
FGIPVVSNLAGVGQNLQDQPACLTAAPVKEKYDGIAISDHIGQIRKRAIA
SYLLGGRGGLTSTGCDRGAFVRTAGQALPDLQVRFVPGMALDPDGVSTYV
RFAKFQSQGLKWPSGITMQLIACRPQSTGSVGLKSADPFAPPKLSPGYLT
DKDGADLATLRKGIHWARDVARSSALSEYLDGELFPGSGVVSDDQIDEYI
RRSIHSSNAITGTCKMGNAGDSSSVVDNQLRVHGVEGLRVVDASVVPKIP
GGQTGAPVVMIAERAAALLTGKATIGAS
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 chain5ncc Chain C Residue 701 [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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PDB5ncc An algal photoenzyme converts fatty acids to hydrocarbons.
Resolution3.12 Å
Binding residue
(original residue number in PDB)		G92 T93 A94 E114 A115 W140 A158 R159 G160 G165 S166 T169 N170 A171 T172 L173 A297 V298 A341 H345 L349 N575 Q620 T621 G622 V625
Binding residue
(residue number reindexed from 1)		G32 T33 A34 E54 A55 W80 A98 R99 G100 G105 S106 T109 N110 A111 T112 L113 A237 V238 A278 H282 L286 N508 Q553 T554 G555 V558
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R414 L487 I488 S574 A576 G619 Q620
Catalytic site (residue number reindexed from 1) R347 L420 I421 S507 A509 G552 Q553
Enzyme Commision number 4.1.1.106: fatty acid photodecarboxylase.
Gene Ontology
Molecular Function
GO:0008812 choline dehydrogenase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0016829 lyase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0019285 glycine betaine biosynthetic process from choline
Cellular Component
GO:0009507 chloroplast
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ncc, PDBe:5ncc, PDBj:5ncc
PDBsum5ncc
PubMed28860382
UniProtA0A248QE08|FAP_CHLVA Fatty acid photodecarboxylase, chloroplastic (Gene Name=FAP)

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