Structure of PDB 8a52 Chain B Binding Site BS02

Receptor Information
>8a52 Chain B (length=364) Species: 160488,224911 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMINAKLLQLMVEHSNDGIVVAEQEGNESILIYVNPAFERLTGYCADDIL
YQDCRFLQGEDHDQPGIAIIREAIREGRPCCQVLRNYRKDGSLFWNELSI
TPVHNEADQLTYYIGIQRDVTEHQQTQARLQELQSELVHVSRLSAMGEMA
SALAHELNQPLAAISNYMKGSRRLLAGSSDPNTPKVESALDRAAEQALRA
GQIIRRLRDFVARGESEKRVESLSKLIEEAGALGLAGAREQNVQLRFSLD
PGADLVLADRVQIQQVLVNLFRNALEAMAQSQRRELVVTNTPAADDMIEV
EVSDTGSGFQDDVIPNLFQTFFTTKDTGMGVGLSISRSIIEAHGGRMWAE
SNASGGATFRFTLP
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 chain8a52 Chain B 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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PDB8a52 Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (asymmetrical variant, trigonal form with long c axis)
Resolution2.461 Å
Binding residue
(original residue number in PDB)		V19 D52 C53 R54 L56 Q57 I66 R70 I73 L83 N85 L97 I99 Y112 Q116
Binding residue
(residue number reindexed from 1)		V20 D53 C54 R55 L57 Q58 I67 R71 I74 L84 N86 L98 I100 Y113 Q117
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
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Biological Process
External links
PDB RCSB:8a52, PDBe:8a52, PDBj:8a52
PDBsum8a52
PubMed
UniProtP23222|FIXL_BRADU Sensor protein FixL (Gene Name=fixL);
Q88JB0

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