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- PDB-5koy: Mouse pgp 34 linker deleted bound with ATP -

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Basic information

Entry
Database: PDB / ID: 5koy
TitleMouse pgp 34 linker deleted bound with ATP
ComponentsMultidrug resistance protein 1A
KeywordsHYDROLASE / Mouse pgp / multidrug resistance / drug transport / ATP bound
Function / homology
Function and homology information


hormone transport / cellular response to borneol / response to codeine / response to cyclosporin A / Atorvastatin ADME / cellular response to mycotoxin / daunorubicin transport / positive regulation of response to drug / response to quercetin / cellular response to external biotic stimulus ...hormone transport / cellular response to borneol / response to codeine / response to cyclosporin A / Atorvastatin ADME / cellular response to mycotoxin / daunorubicin transport / positive regulation of response to drug / response to quercetin / cellular response to external biotic stimulus / regulation of intestinal absorption / negative regulation of sensory perception of pain / response to antineoplastic agent / positive regulation of establishment of Sertoli cell barrier / Prednisone ADME / response to alcohol / ceramide translocation / terpenoid transport / ceramide floppase activity / response to glycoside / floppase activity / establishment of blood-retinal barrier / protein localization to bicellular tight junction / ABC-type oligopeptide transporter activity / ABC-family proteins mediated transport / cellular response to L-glutamate / response to thyroxine / establishment of blood-brain barrier / phosphatidylethanolamine flippase activity / xenobiotic transport across blood-brain barrier / phosphatidylcholine floppase activity / xenobiotic detoxification by transmembrane export across the plasma membrane / intercellular canaliculus / export across plasma membrane / response to vitamin D / ABC-type xenobiotic transporter / P-type phospholipid transporter / response to vitamin A / ABC-type xenobiotic transporter activity / response to glucagon / intestinal absorption / phospholipid translocation / cellular response to antibiotic / cellular hyperosmotic salinity response / maintenance of blood-brain barrier / cellular response to alkaloid / efflux transmembrane transporter activity / xenobiotic transmembrane transporter activity / transmembrane transporter activity / ATPase-coupled transmembrane transporter activity / response to cadmium ion / lactation / cellular response to dexamethasone stimulus / cellular response to estradiol stimulus / response to progesterone / female pregnancy / brush border membrane / placenta development / circadian rhythm / cellular response to tumor necrosis factor / cellular response to lipopolysaccharide / response to hypoxia / response to xenobiotic stimulus / apical plasma membrane / ATP hydrolysis activity / ATP binding / plasma membrane / cytoplasm
Similarity search - Function
ABC transporter transmembrane region fold / ABC transporter type 1, transmembrane domain / Type 1 protein exporter / ABC transporter transmembrane region / ABC transporter type 1, transmembrane domain / ABC transporter integral membrane type-1 fused domain profile. / ABC transporter type 1, transmembrane domain superfamily / ABC transporter-like, conserved site / ABC transporters family signature. / ABC transporter ...ABC transporter transmembrane region fold / ABC transporter type 1, transmembrane domain / Type 1 protein exporter / ABC transporter transmembrane region / ABC transporter type 1, transmembrane domain / ABC transporter integral membrane type-1 fused domain profile. / ABC transporter type 1, transmembrane domain superfamily / ABC transporter-like, conserved site / ABC transporters family signature. / ABC transporter / ABC transporter-like, ATP-binding domain / ATP-binding cassette, ABC transporter-type domain profile. / P-loop containing nucleotide triphosphate hydrolases / ATPases associated with a variety of cellular activities / AAA+ ATPase domain / Up-down Bundle / Rossmann fold / P-loop containing nucleoside triphosphate hydrolase / 3-Layer(aba) Sandwich / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
ADENOSINE-5'-TRIPHOSPHATE / ATP-dependent translocase ABCB1
Similarity search - Component
Biological speciesMus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.85 Å
AuthorsXia, D. / Esser, L. / Zhou, F.
CitationJournal: J. Biol. Chem. / Year: 2017
Title: Structures of the Multidrug Transporter P-glycoprotein Reveal Asymmetric ATP Binding and the Mechanism of Polyspecificity.
Authors: Esser, L. / Zhou, F. / Pluchino, K.M. / Shiloach, J. / Ma, J. / Tang, W.K. / Gutierrez, C. / Zhang, A. / Shukla, S. / Madigan, J.P. / Zhou, T. / Kwong, P.D. / Ambudkar, S.V. / Gottesman, M.M. / Xia, D.
History
DepositionJul 1, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 14, 2016Provider: repository / Type: Initial release
Revision 1.1Jan 25, 2017Group: Database references
Revision 1.2Oct 4, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Multidrug resistance protein 1A
B: Multidrug resistance protein 1A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)276,6014
Polymers275,5872
Non-polymers1,0142
Water00
1
A: Multidrug resistance protein 1A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)138,3012
Polymers137,7931
Non-polymers5071
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Multidrug resistance protein 1A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)138,3012
Polymers137,7931
Non-polymers5071
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)97.520, 116.439, 375.052
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein Multidrug resistance protein 1A / ATP-binding cassette sub-family B member 1A / MDR1A / Multidrug resistance protein 3 / P-glycoprotein 3


Mass: 137793.328 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: Abcb1a, Abcb4, Mdr1a, Mdr3, Pgy-3, Pgy3 / Production host: Komagataella phaffii GS115 (fungus) / References: UniProt: P21447, xenobiotic-transporting ATPase
#2: Chemical ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE


Mass: 507.181 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H16N5O13P3 / Comment: ATP, energy-carrying molecule*YM

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.86 Å3/Da / Density % sol: 68.16 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / pH: 9
Details: 100 mM glycine pH 9.0, 150 mM NaCl, 31% PEG400. After crystals grew, crystals were soaked in cryoprotectant solution with 18 mM ATP

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Mar 14, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.8→34.724 Å / Num. obs: 42251 / % possible obs: 99.9 % / Redundancy: 14.5 % / Biso Wilson estimate: 150.45 Å2 / Rmerge(I) obs: 0.132 / Rpim(I) all: 0.035 / Rrim(I) all: 0.131 / Χ2: 0.987 / Net I/av σ(I): 18.667 / Net I/σ(I): 6.1 / Num. measured all: 611650
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsCC1/2Diffraction-ID% possible all
3.8-3.879.50.9970.372199.5
3.87-3.9410.30.980.508199.9
3.94-4.0111.20.8870.619199.9
4.01-4.0911.80.7930.7251100
4.09-4.1812.50.70.8291100
4.18-4.2812.90.6130.8971100
4.28-4.3913.50.510.9341100
4.39-4.514.20.430.9571100
4.5-4.6414.60.3740.9711100
4.64-4.7915.10.3480.9761100
4.79-4.9615.40.320.9841100
4.96-5.1615.70.3030.9841100
5.16-5.3916.10.2950.9861100
5.39-5.6716.20.290.9851100
5.67-6.0316.30.2670.9871100
6.03-6.4916.60.2140.9931100
6.49-7.1516.90.1620.9941100
7.15-8.1817.10.1120.9971100
8.18-10.2917.30.080.9981100
10.29-5015.90.0670.998199

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Processing

Software
NameVersionClassification
PHENIX1.11.1_2575refinement
DENZOdata reduction
SCALEPACKdata scaling
PDB_EXTRACT3.2data extraction
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5KPD
Resolution: 3.85→21.302 Å / SU ML: 0.6 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 30.97 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2888 1951 4.74 %
Rwork0.246 --
obs0.2481 41144 99.94 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.85→21.302 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms18320 0 62 0 18382
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00718724
X-RAY DIFFRACTIONf_angle_d1.03125329
X-RAY DIFFRACTIONf_dihedral_angle_d13.46711149
X-RAY DIFFRACTIONf_chiral_restr0.0542916
X-RAY DIFFRACTIONf_plane_restr0.0063207
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.8501-3.94580.39571360.34762743X-RAY DIFFRACTION100
3.9458-4.05170.361370.32752757X-RAY DIFFRACTION100
4.0517-4.17010.32791380.30632769X-RAY DIFFRACTION100
4.1701-4.30360.31181370.28012771X-RAY DIFFRACTION100
4.3036-4.45610.32321390.26172764X-RAY DIFFRACTION100
4.4561-4.63280.26821370.25072773X-RAY DIFFRACTION100
4.6328-4.84130.29031390.24172771X-RAY DIFFRACTION100
4.8413-5.09320.28361370.24172776X-RAY DIFFRACTION100
5.0932-5.40740.31381400.2582808X-RAY DIFFRACTION100
5.4074-5.81710.33071400.27872797X-RAY DIFFRACTION100
5.8171-6.38810.32091380.27812788X-RAY DIFFRACTION100
6.3881-7.27990.30911420.25622849X-RAY DIFFRACTION100
7.2799-9.05330.23221430.2192868X-RAY DIFFRACTION100
9.0533-21.30190.26061480.20642959X-RAY DIFFRACTION100
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.93-0.3913-1.25422.4047-2.63445.2061-0.31891.1332-0.61940.5882-0.1550.80970.1970.7497-1.51440.7864-0.00410.40921.2917-0.83431.380140.249958.45245.6137
27.6285-1.06876.52591.5076-0.80595.60361.8824-0.3131-0.36991.32310.06590.21691.70860.58162.88122.9981-0.28490.87871.4902-0.52722.08319.978225.9085-17.5505
30.4605-0.4899-0.66861.43381.72810.91610.11540.1041-0.3935-0.3137-0.3544-0.47970.15670.5625-0.28441.6365-0.20080.22551.3804-0.30011.449838.460964.545115.5907
47.617-1.9482-4.23545.94010.60683.9782-0.6201-0.78720.81711.45650.73150.66380.8357-0.3529-2.58912.6536-1.08880.13491.0910.37240.758423.303770.3015-6.2528
51.6373-2.7332-3.02484.54125.72485.88860.90641.1034-0.6229-2.3228-1.22620.8336-2.0454-1.3311-0.0082.0203-0.08550.30481.3174-0.10661.57649.452276.40149.6034
62.1055-0.0588-0.01890.04910.91111.7220.71510.05590.08590.2964-0.5682-0.4994-0.0324-0.0796-0.08112.4023-0.12570.26911.8133-0.24431.574944.890991.628431.0941
74.13121.37460.25555.6943-0.61043.28920.1036-0.2865-0.4509-0.19490.2321-0.1447-0.97750.09960.00021.7147-0.3927-0.03251.2495-0.28911.435545.197290.041156.2771
81.1531-0.28970.13840.83520.79021.5055-0.32130.10390.1319-0.4811-0.18370.7161-0.2084-0.456-0.00061.0962-0.26750.13310.8712-0.01370.507821.460788.368135.6637
94.82450.6587-0.05940.40150.26840.01250.48771.737-0.8836-0.7722-2.41892.0548-0.9376-1.7289-0.15552.268-0.2206-0.13541.6109-0.57281.55339.009655.5098-11.632
101.8477-2.922-0.20333.23621.50634.20920.05320.0336-0.2598-0.7011-0.09050.4822-0.48250.244501.3147-0.42090.22181.1984-0.16521.73889.339764.337121.2236
110.9984-1.14120.811.52630.18833.18880.02010.4016-0.34941.54570.6971-0.48351.35091.03030.01111.0745-0.30270.45031.1821-0.08991.526836.334761.972226.578
120.12410.36290.77720.94331.26852.95410.04150.2888-0.9182-0.31920.29060.447-0.08820.922-0.00022.038-0.0055-0.04321.6248-0.41081.71788.931860.035416.6752
132.5822-1.5349-1.36310.81810.07552.41870.3287-0.845-1.62220.1826-0.23530.3455-0.55760.38140.07571.8815-0.20240.23581.4927-0.24211.7794-4.18793.005252.4332
142.2448-0.44252.1622.1891-2.90545.81641.42440.0452-1.13920.6252-1.02591.3729-0.0611.788-0.16761.8732-0.38780.62770.5271-0.5391.00252.4004110.461244.029
151.93240.46760.48923.60281.06151.912-0.36881.1352-1.6316-0.83680.6604-1.5720.34130.5054-1.092.8312-1.82160.71171.2979-1.00752.50548.8986106.934662.7163
161.30110.64540.42720.4964-0.14260.41390.7099-0.36091.111-0.4862-1.60310.19710.6161-0.1069-0.01181.74110.01810.41361.9944-0.54981.31326.6251102.043672.0769
170.10880.25840.1874-0.0892-0.88932.15191.66740.64170.58620.9443-0.55230.1689-1.381-0.4080.05851.3506-0.09190.54151.546-0.29251.538825.100258.588487.285
183.57710.6574-1.95111.651-0.07271.59120.2632-0.2775-0.2130.23180.1588-0.01420.12970.0944-0.00011.2888-0.0157-0.01951.37550.37551.330727.482456.153678.3584
191.63691.9294-1.18492.3954-2.46663.4564-0.02150.39840.2836-0.68250.0728-1.31151.8601-0.82960.00761.3531-0.20420.22751.9049-0.10571.514629.731548.083994.9359
203.6484-3.974-1.64273.5369-1.05942.299-0.5567-1.8927-0.5130.1460.64291.2217-0.9331.71610.10691.7247-0.45680.36042.3971-0.31592.126149.228622.117176.7404
213.39772.2334-3.22570.3139-1.01361.9147-0.8639-1.1017-1.6153-0.0584-0.2948-0.3880.75671.4822-0.09051.20260.1050.29561.97790.41771.934528.903247.381592.8816
223.72311.90070.9664.45010.26646.0312-0.047-0.38170.2549-0.06030.0635-0.5326-0.6346-0.25640.00021.1733-0.10260.29951.5595-0.1231.434772.815767.656351.9829
233.9719-0.23870.9550.2502-1.03472.0619-0.19910.64050.1917-0.6492-0.35680.6539-0.4713-0.04720.00031.2689-0.0330.22721.3763-0.03451.505768.735560.434138.4767
241.70970.5473-0.39950.069-0.33420.18-0.9045-0.1854-0.5672-0.7699-0.401-0.08450.5396-0.5775-0.01291.66560.45870.56051.9815-0.23351.917885.298753.24745.1995
254.9844-1.3354-0.58341.1275-0.95441.8519-0.2947-1.7739-0.06470.03011.0772-0.9728-0.2085-0.0534-0.15761.1851-0.68910.36251.14240.32552.04319.1223.834984.4596
261.97427.96940.41746.4328-0.38631.5744-0.0935-2.14141.6522.3851-0.79433.4236-0.513-1.5295-13.88981.2261-0.30690.65610.42991.67831.64715.383326.6653100.3473
272.7709-2.4916-2.95571.59271.57753.7583-0.046-0.1713-0.25290.0520.41090.1835-0.0007-0.4218-0.00011.3688-0.40090.10811.4146-0.09451.72131.941629.139370.057
284.2723-0.1101-3.35220.0203-1.65862.6318-0.72680.9281-1.60290.00890.468-0.5190.2717-0.79970.00851.4329-0.27480.21821.698-0.09371.711827.943752.669170.6161
291.7459-0.68821.89931.37820.65554.1249-0.755-0.1452-0.913-0.4328-0.19460.63490.15420.9791-0.00072.0032-0.52120.39372.084-0.21211.993462.42917.406547.4449
301.9860.84745.3222.8776-5.04471.9871-2.4696-1.76341.8791.1827-2.48150.4417-0.33082.2863-9.53161.25510.3575-0.23323.5087-0.94572.461682.58558.979566.5126
311.5735-0.01493.26390.08080.70191.9749-0.55130.0085-0.5746-0.12340.20740.4733-3.26691.4507-0.12231.4082-0.74240.02043.01750.1911.67776.788917.462260.0217
327.7196-1.3702-1.43720.91421.18688.2308-0.40671.6631.8864-0.95410.2570.1061-1.6551-0.4738-2.14821.052-0.79180.70373.0176-0.58121.033485.305923.441940.7279
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain A and resid 31:81)
2X-RAY DIFFRACTION2(chain A and resid 82:99)
3X-RAY DIFFRACTION3(chain A and resid 100:203)
4X-RAY DIFFRACTION4(chain A and resid 204:237)
5X-RAY DIFFRACTION5(chain A and resid 238:327)
6X-RAY DIFFRACTION6(chain A and resid 328:431)
7X-RAY DIFFRACTION7(chain A and resid 432:581)
8X-RAY DIFFRACTION8(chain A and resid 582:731)
9X-RAY DIFFRACTION9(chain A and resid 732:771)
10X-RAY DIFFRACTION10(chain A and resid 772:883)
11X-RAY DIFFRACTION11(chain A and resid 884:962)
12X-RAY DIFFRACTION12(chain A and resid 963:1017)
13X-RAY DIFFRACTION13(chain A and resid 1018:1136)
14X-RAY DIFFRACTION14(chain A and resid 1137:1226)
15X-RAY DIFFRACTION15(chain A and resid 1227:1234)
16X-RAY DIFFRACTION16(chain A and resid 1235:1272)
17X-RAY DIFFRACTION17(chain B and resid 31:84)
18X-RAY DIFFRACTION18(chain B and resid 85:178)
19X-RAY DIFFRACTION19(chain B and resid 179:230)
20X-RAY DIFFRACTION20(chain B and resid 231:306)
21X-RAY DIFFRACTION21(chain B and resid 307:366)
22X-RAY DIFFRACTION22(chain B and resid 367:510)
23X-RAY DIFFRACTION23(chain B and resid 511:585)
24X-RAY DIFFRACTION24(chain B and resid 586:693)
25X-RAY DIFFRACTION25(chain B and resid 694:743)
26X-RAY DIFFRACTION26(chain B and resid 744:763)
27X-RAY DIFFRACTION27(chain B and resid 764:883)
28X-RAY DIFFRACTION28(chain B and resid 884:989)
29X-RAY DIFFRACTION29(chain B and resid 990:1135)
30X-RAY DIFFRACTION30(chain B and resid 1136:1161)
31X-RAY DIFFRACTION31(chain B and resid 1162:1198)
32X-RAY DIFFRACTION32(chain B and resid 1199:1271)

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