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Structure of PDB 5epv Chain B Binding Site BS01

Receptor Information
>5epv Chain B (length=197) Species: 359391 (Brucella abortus 2308) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKALVSREIAHRFKNSMAMVQSIANQTLRDPEQANRLFSERLRALSQAHD
MLLKENWAGATIQQICATALAPFNSTFANRIHMSGPHLLVSDRVTVALSL
AFYELATNAVKYGALSNEKGVINITWAIMEDEKKFHMRWAESRGPEVMQP
ARRGFGQRLLHSVLAEELKAKCDVEFAASGLLIDVLAPITPEVFPGM
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain5epv Chain B Residue 501 [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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PDB5epv Structural Insights into the HWE Histidine Kinase Family: The Brucella Blue Light-Activated Histidine Kinase Domain.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		R321 E384 N388 K391 Y392 E423 P432 A433 G436 F437 G438 Q439 F458 L463
Binding residue
(residue number reindexed from 1)		R41 E104 N108 K111 Y112 E141 P150 A151 G154 F155 G156 Q157 F176 L181
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Molecular Function
GO:0004673 protein histidine kinase activity

View graph for
Molecular Function
External links
PDB RCSB:5epv, PDBe:5epv, PDBj:5epv
PDBsum5epv
PubMed26851072
UniProtQ2YKK7|LOVHK_BRUA2 Blue-light-activated histidine kinase (Gene Name=BAB2_0652)

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