Structure of PDB 6ph4 Chain A Binding Site BS01

Receptor Information
>6ph4 Chain A (length=313) Species: 224914 (Brucella melitensis bv. 1 str. 16M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QATDPFRAAVEFTLMPMLITNPHLPDNPIVFANPAFLKLTGYEADEVMGR
NCRFLQGHGTDPAHVRAIKSAIAAEKPIDIDIINYKKSGEAFWNRLHISP
VHNANGRLQHFVSSQLDVTLELSRLVELEKERKTLSIETARSKDQLDYIV
EVANIGFWTREFYSGKMTCSAECRRIYGFTPDEPVHFDTILDLVVLEDRM
TVVQKAHQAVTGEPYSIEYRIVTRLGETRWLETRAKALTGENPLVLGIVQ
DVTERKKAEANKALVSREIAHRFKNSMAMVQSIANQTLRNTYDPEQANRL
FSERLRALSQAHD
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 chain6ph4 Chain A Residue 502 [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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PDB6ph4 Dimer Asymmetry and Light Activation Mechanism in Brucella Blue-Light Sensor Histidine Kinase.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		T37 N68 C69 R70 Q73 I85 K86 I89 N101 L113 I115 F128 S130
Binding residue
(residue number reindexed from 1)		T20 N51 C52 R53 Q56 I68 K69 I72 N84 L96 I98 F111 S113
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
Biological Process
GO:0016310 phosphorylation
GO:0018106 peptidyl-histidine phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ph4, PDBe:6ph4, PDBj:6ph4
PDBsum6ph4
PubMed33879593
UniProtQ8YC53|LOVHK_BRUME Blue-light-activated histidine kinase (Gene Name=BMEII0679)

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