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Structure of PDB 3nhq Chain C Binding Site BS01

Receptor Information
>3nhq Chain C (length=482) 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
ALVMLGGRTLSIRGDFERQAGNVLQRLQRDPERDIYHTDNWGDCCGVLAI
RFHRQESGWIFWFRHEEVHRIRWGGKPEKLLTIGPSGPRLTPRGSFEAWE
EVVRGHSTPWSETDLAIAEKLRLDLMELCLNH
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 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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PDB3nhq Temperature-scan cryocrystallography reveals reaction intermediates in bacteriophytochrome.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		C12 I17 Y163 Q188 Y190 D194 I195 P196 A199 Y203 R209 H247 Y250 S275 R453 P456 S459
Binding residue
(residue number reindexed from 1)		C8 I13 Y159 Q184 Y186 D190 I191 P192 A195 Y199 R205 H243 Y246 S271 R439 P442 S445
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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