Structure of PDB 3nhq Chain E Binding Site BS01

Receptor Information
>3nhq Chain E (length=479) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPVTLANCEDEPIHVPGAIQPHGALVTLRADGMVLAASENIQALLGFVAS
PGSYLTQEQVGPEVLRMLEEGLTGNGPWSNSVETRIGEHLFDVIGHSYKE
VFYLEFEIRTADTLSITSFTLNAQRIIAQVQLHNDTASLLSNVTDELRRM
TGYDRVMAYRFRHDDSGEVVAESRREDLESYLGQRYPASDIPAQARRLYI
QNPIRLIADVAYTPMRVFPALNPETNESFDLSYSVLRSVSPIHCEYLTNM
GVRASMSISIVVGGKLWGLFSCHHMSPKLIPYPVRMSFQIFSQVCSAIVE
RLEQGRIAELLRVSTERRLALARRARDADDLFGALAHPDDGIAALIPCDG
ALVMLGGRTLSIRGDFERQAGNVLQRLQRDPERDIYHTDNWCCGVLAIRF
HRQESGWIFWFRHEEVHRIRWGGKPEKLLTIGPSGPRLTPRGSFEAWEEV
VRGHSTPWSETDLAIAEKLRLDLMELCLN
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 chain3nhq Chain E 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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PDB3nhq Temperature-scan cryocrystallography reveals reaction intermediates in bacteriophytochrome.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		C12 Y163 Q188 Y190 D194 P196 Y203 R209 H247 Y250 S275 P456 S459
Binding residue
(residue number reindexed from 1)		C8 Y159 Q184 Y186 D190 P192 Y199 R205 H243 Y246 S271 P440 S443
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:3nhq, PDBe:3nhq, PDBj:3nhq
PDBsum3nhq
PubMed22002602
UniProtQ9HWR3|BPHY_PSEAE Bacteriophytochrome (Gene Name=bphP)

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