Structure of PDB 8a3u Chain A Binding Site BS02

Receptor Information
>8a3u Chain A (length=364) Species: 160488,224911 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMINAKLLQLMVEHSNDGIVVAEQEGNESILIYVNPAFERLTGYCADDI
LYQDCRFLQGEDHDQPGIAIIREAIREGRPCCQVLRNYRKDGSLFWNELS
ITPVHNEADQLTYYIGIQRDVTEHQQTQARLQELQSELVHVSRLSAMGEM
ASALAHELNQPLAAISNYMKGSRRLLAGSSDPNTPKVESALDRAAEQALR
AGQIIRRLRDFVARGESEKRVESLSKLIEEAGALGLAGAREQNVQLRFSL
DPGADLVLADRVQIQQVLVNLFRNALEAMAQSQRRELVVTNTPAADDMIE
VEVSDTGSGFQDDVIPNLFQTFFTTKDTGMGVGLSISRSIIEAHGGRMWA
ESNASGGATFRFTL
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain8a3u Chain A Residue 402 [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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PDB8a3u Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (symmetrical variant, trigonal form with short c-axis)
Resolution2.33 Å
Binding residue
(original residue number in PDB)		V19 D52 C53 R54 L56 Q57 I66 N85 L97 I99 Y112 Q116
Binding residue
(residue number reindexed from 1)		V21 D54 C55 R56 L58 Q59 I68 N87 L99 I101 Y114 Q118
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0000155 phosphorelay sensor kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0007165 signal transduction
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8a3u, PDBe:8a3u, PDBj:8a3u
PDBsum8a3u
PubMed
UniProtP23222|FIXL_BRADU Sensor protein FixL (Gene Name=fixL);
Q88JB0

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