Structure of PDB 3ibr Chain A Binding Site BS01

Receptor Information
>3ibr Chain A (length=457) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVTLANCEDEPIHVPGAIQPHGALVTLRADGMVLAASENIQALLGFVASP
GSYLTQEQVGPEVLRMLEEGLTGNGPWSNSVETRIGEHLFDVIGHSYKEV
FYLEFEIRTADTLSITSFTLNAQRIIAQVQLHNDTASLLSNVTDELRRMT
GYDRVMAYRFRHDDSGEVVAESRREDLESYLGLRYPASDIPAQARRLYIQ
NPIRLIADVAYTPMRVFPALNPETNESFDLSYSVLRSVSPIHCEYLTNMG
VRASMSISIVVGGKLWGLFSCHHMSPKLIPYPVRMSFQIFSQVCSAIVER
LEQGRIAELLRVSTERRLALARRARDADDLFGALAHPDDGIAALIPCDGA
LVMLGGRTLSIRERQAGNVLQRLQRDPERDIYHTDNWGDCCGVLAIRFGW
IFWFRHEEVHGPSGPRLTPRGSFEAWEEVVRGHSTPWSETDLAIAEKLRL
DLMELCL
Ligand information
Ligand IDBLA
InChIInChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
InChIKeyGWZYPXHJIZCRAJ-SRVCBVSDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C=C)C)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
CACTVS 3.341Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C)C=C
CACTVS 3.341Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C)C=C
FormulaC33 H34 N4 O6
NameBILIVERDINE IX ALPHA
ChEMBL
DrugBank
ZINCZINC000103534374
PDB chain3ibr Chain A Residue 900 [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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PDB3ibr Conformational differences between the Pfr and Pr states in Pseudomonas aeruginosa bacteriophytochrome.
Resolution2.97 Å
Binding residue
(original residue number in PDB)		C12 Y163 Y190 S193 D194 I195 P196 Y203 R209 H247 Y250 S275 P456
Binding residue
(residue number reindexed from 1)		C7 Y158 Y185 S188 D189 I190 P191 Y198 R204 H242 Y245 S270 P419
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0009584 detection of visible light

View graph for
Biological Process
External links
PDB RCSB:3ibr, PDBe:3ibr, PDBj:3ibr
PDBsum3ibr
PubMed19720999
UniProtQ9HWR3|BPHY_PSEAE Bacteriophytochrome (Gene Name=bphP)

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