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- PDB-6hll: Crystal structure of the Neurokinin 1 receptor in complex with th... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6hll | ||||||
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Title | Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist CP-99,994 | ||||||
![]() | Substance-P receptor,GlgA glycogen synthase,Substance-P receptor | ||||||
![]() | MEMBRANE PROTEIN / 7-TM / GPCR / Signalling protein | ||||||
Function / homology | ![]() substance P receptor activity / tachykinin receptor activity / aggressive behavior / Tachykinin receptors bind tachykinins / positive regulation of flagellated sperm motility / positive regulation of uterine smooth muscle contraction / detection of abiotic stimulus / positive regulation of synaptic transmission, cholinergic / tachykinin receptor signaling pathway / positive regulation of lymphocyte proliferation ...substance P receptor activity / tachykinin receptor activity / aggressive behavior / Tachykinin receptors bind tachykinins / positive regulation of flagellated sperm motility / positive regulation of uterine smooth muscle contraction / detection of abiotic stimulus / positive regulation of synaptic transmission, cholinergic / tachykinin receptor signaling pathway / positive regulation of lymphocyte proliferation / operant conditioning / glycogen (starch) synthase activity / sperm head / response to ozone / sperm ejaculation / positive regulation of action potential / response to auditory stimulus / smooth muscle contraction involved in micturition / regulation of smooth muscle cell proliferation / positive regulation of hormone secretion / positive regulation of blood pressure / positive regulation of vascular permeability / positive regulation of ossification / regulation of smooth muscle cell migration / glycogen biosynthetic process / positive regulation of leukocyte migration / eating behavior / positive regulation of epithelial cell migration / behavioral response to pain / associative learning / angiotensin-mediated drinking behavior / sperm flagellum / long-term memory / response to electrical stimulus / positive regulation of vasoconstriction / sperm midpiece / positive regulation of stress fiber assembly / positive regulation of epithelial cell proliferation / response to progesterone / positive regulation of synaptic transmission, GABAergic / response to nicotine / Cargo recognition for clathrin-mediated endocytosis / response to estradiol / Clathrin-mediated endocytosis / phospholipase C-activating G protein-coupled receptor signaling pathway / cell body / positive regulation of cytosolic calcium ion concentration / G alpha (q) signalling events / response to ethanol / inflammatory response / dendrite / cell surface / plasma membrane / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Schoppe, J. / Ehrenmann, J. / Klenk, C. / Rucktooa, P. / Schutz, M. / Dore, A.S. / Pluckthun, A. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists. Authors: Schoppe, J. / Ehrenmann, J. / Klenk, C. / Rucktooa, P. / Schutz, M. / Dore, A.S. / Pluckthun, A. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 205.1 KB | Display | ![]() |
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PDB format | ![]() | 163.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 725.7 KB | Display | ![]() |
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Full document | ![]() | 730.7 KB | Display | |
Data in XML | ![]() | 18.3 KB | Display | |
Data in CIF | ![]() | 24.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6hloC ![]() 6hlpC ![]() 4zjcS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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1 |
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Unit cell |
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Components
#1: Protein | Mass: 59034.059 Da / Num. of mol.: 1 Mutation: L74A; V116I; A144L; M181K; A215L; W224R; K243A,L74A; V116I; A144L; M181K; A215L; W224R; K243A,L74A; V116I; A144L; M181K; A215L; W224R; K243A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() Gene: TACR1, NK1R, TAC1R, PAB2292 / Cell line (production host): Sf9 / Production host: ![]() ![]() |
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#2: Chemical | ChemComp-GBK / ( |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 5.12 Å3/Da / Density % sol: 76 % / Description: Needle-like |
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Crystal grow | Temperature: 293 K / Method: lipidic cubic phase / pH: 6 Details: 100 mM MES pH 6.0, 31% (v/v) PEG400, 190-210 mM potassium acetate, 2.4% (v/v) 2,5-hexanediol and 50 uM CP-99,994 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 19, 2017 / Details: Mirrors |
Radiation | Monochromator: Si / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.00003 Å / Relative weight: 1 |
Reflection | Resolution: 3.27→47.88 Å / Num. obs: 17430 / % possible obs: 99.9 % / Redundancy: 32.2 % / CC1/2: 0.99 / Rpim(I) all: 0.125 / Net I/σ(I): 5.1 |
Reflection shell | Resolution: 3.27→3.53 Å / Redundancy: 29.6 % / Mean I/σ(I) obs: 1.1 / Num. unique obs: 3479 / CC1/2: 0.311 / Rpim(I) all: 0.886 / % possible all: 99.6 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4ZJC Resolution: 3.27→24.916 Å / SU ML: 0.5 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 27.63 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 3.27→24.916 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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