Structure of PDB 3not Chain C Binding Site BS01

Receptor Information
>3not Chain C (length=483) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITPVTLANCEDEPIHVPGAIQPHGALVTLRADGMVLAASENIQALLGFVA
SPGSYLTQEQVGPEVLRMLEEGLTGNGPWSNSVETRIGEHLFDVIGHSYK
EVFYLEFEIRTADTLSITSFTLNAQRIIAQVQLHNDTASLLSNVTDELRR
MTGYDRVMAYRFRHDDSGEVVAESRREDLESYLGQRYPASDIPAQARRLY
IQNPIRLIADVAYTPMRVFPALNPETNESFDLSYSVLRSVSPIHCEYLTN
MGVRASMSISIVVGGKLWGLFSCHHMSPKLIPYPVRMSFQIFSQVCSAIV
ERLEQGRIAELLRVSTERRLALARRARDADDLFGALAHPDDGIAALIPCD
GALVMLGGRTLSIRGDFERQAGNVLQRLQRDPERDIYHTDNWGDCCGVLA
IRFHRQESGWIFWFRHEEVHRIRWGGKPEKLLTIGPSGPRLTPRGSFEAW
EEVVRGHSTPWSETDLAIAEKLRLDLMELCLNH
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 chain3not Chain C 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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PDB3not Temperature-scan cryocrystallography reveals reaction intermediates in bacteriophytochrome.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		C12 I17 Y163 Q188 D194 I195 P196 A199 Y203 R209 H247 Y250 S261 S275 R453 S459
Binding residue
(residue number reindexed from 1)		C9 I14 Y160 Q185 D191 I192 P193 A196 Y200 R206 H244 Y247 S258 S272 R440 S446
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:3not, PDBe:3not, PDBj:3not
PDBsum3not
PubMed22002602
UniProtQ9HWR3|BPHY_PSEAE Bacteriophytochrome (Gene Name=bphP)

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