Structure of PDB 2j80 Chain B Binding Site BS01

Receptor Information
>2j80 Chain B (length=124) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERLHYQVGQRALIQAMQISAMPELVEAVQKRDLARIKALIDPMRSFSDAT
YITVGDASGQRLYHVNPDEIGKSMEGGDSDEALINAKSYVSVRKGSLGSS
LRGKSPIQDATGKVIGIVSVGYTI
Ligand information
Ligand IDFLC
InChIInChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyKRKNYBCHXYNGOX-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
ACDLabs 10.04O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-]
FormulaC6 H5 O7
NameCITRATE ANION
ChEMBL
DrugBank
ZINC
PDB chain2j80 Chain B Residue 1130 [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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PDB2j80 A Ligand-Induced Switch in the Periplasmic Domain of Sensor Histidine Kinase Cita.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y56 T58 R66 H69 M79 E80 G100 S101 L102 R107 K109 S124
Binding residue
(residue number reindexed from 1)		Y51 T53 R61 H64 M74 E75 G95 S96 L97 R102 K104 S119
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
External links
PDB RCSB:2j80, PDBe:2j80, PDBj:2j80
PDBsum2j80
PubMed18258261
UniProtP52687|CITA_KLEPN Sensor histidine kinase CitA (Gene Name=citA)

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