Structure of PDB 4r3a Chain B Binding Site BS02

Receptor Information
>4r3a Chain B (length=278) Species: 314225 (Erythrobacter litoralis HTCC2594) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTIADISQDDEPLIYVNRAFEQMTGYSRSSVVGRNCRFLQGEKTDPGAV
ERLAKAIRNCEEVEETIYNYRADGEGFWNHLLMGPLCRYFVGIQVDMGQS
RQLAEVQHRVKNHLAMIVSMIRFDSLSRRVEALQLLYQEMDIATDKIIPL
GAYLGRIASAINHIDGRGAIKVNVQADTVDVPVETAGRIGLLVSEVLTNA
LQHAFSGVVQLRSSVMSGEQLRVTVEDDGRGIPEDCDWPNEGNLGSRIVR
QLVQGLGAELNVTTGTIVNIDIPLSQQK
Ligand information
Ligand IDRBF
InChIInChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
InChIKeyAUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)CO
FormulaC17 H20 N4 O6
NameRIBOFLAVIN;
RIBOFLAVINE;
VITAMIN B2
ChEMBLCHEMBL1534
DrugBankDB00140
ZINCZINC000002036848
PDB chain4r3a Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r3a Full-length structure of a monomeric histidine kinase reveals basis for sensory regulation.
Resolution2.92 Å
Binding residue
(original residue number in PDB)		T21 N54 C55 L58 Q59 N87 N97 L99 M101 Q118
Binding residue
(residue number reindexed from 1)		T3 N36 C37 L40 Q41 N69 N79 L81 M83 Q94
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0004673 protein histidine kinase activity
GO:0005524 ATP binding
GO:0009881 photoreceptor activity
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0016310 phosphorylation
GO:0018106 peptidyl-histidine phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4r3a, PDBe:4r3a, PDBj:4r3a
PDBsum4r3a
PubMed25468971
UniProtQ2NB77|LVHK2_ERYLH Blue-light-activated histidine kinase 2 (Gene Name=ELI_04860)

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