Structure of PDB 7r36 Chain B Binding Site BS01

Receptor Information
>7r36 Chain B (length=562) Species: 554065 (Chlorella variabilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSPVAQKYDYILVGGGTAACVLANRLSADGSKRVLVLEAGPDNTSRDVKI
PAAITRLFRSPLDWNLFSELQEQLAERQIYMARGRLLGGSSATNATLYHR
GAAGDYDAWGVEGWSSEDVLSWFVQAETNADFGPGAYHGSGGPMRVENPR
YTNKQLHTAFFKAAEEVGLTPNSDFNDWSHDHAGYGTFQVMQDKGTRADM
YRQYLKPVLGRRNLQVLTGAAVTKVNIDAQALGVEFSTDGPTGERLSAEL
APGGEVIMCAGAVHTPFLLKHSGVGPSAELKEFGIPVVSNLAGVGQNLQD
QPACLTAAPVKEKYDGIAISDHIYNEKGQIRKRAIASYLLGGRGGLTSTG
CDRGAFVRTAGQALPDLQVRFVPGMALDPDGVSTYVRFAKFQSQGLKWPS
GITMQLIACRPQSTGSVGLKSADPFAPPKLSPGYLTDKDGADLATLRKGI
HWARDVARSSALSEYLDGELFPGSGVVSDDQIDEYIRRSIHSSNAITGTC
KMGNAGDSSSVVDNQLRVHGVEGLRVVDASVVPKIPGGQTGAPVVMIAER
AAALLTGKATIG
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 chain7r36 Chain B 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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PDB7r36 Time-resolved serial femtosecond crystallography on fatty-acid photodecarboxylase: lessons learned.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G90 G92 T93 E114 A115 W140 A158 R159 G165 S166 N170 A171 L173 V298 A341 H345 N575 D609 A610 Q620 G622 V625
Binding residue
(residue number reindexed from 1)		G14 G16 T17 E38 A39 W64 A82 R83 G89 S90 N94 A95 L97 V222 A260 H264 N494 D528 A529 Q539 G541 V544
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:7r36, PDBe:7r36, PDBj:7r36
PDBsum7r36
PubMed36048153
UniProtA0A248QE08|FAP_CHLVA Fatty acid photodecarboxylase, chloroplastic (Gene Name=FAP)

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