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7OOV
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BU of 7oov by Molmil
Crystal structure of PIM1 in complex with ARC-1411
Descriptor: 1,2-ETHANEDIOL, Inhibitor ARC-1411, SULFATE ION, ...
Authors:Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-05-28
Release date:2021-08-04
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
7OOW
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BU of 7oow by Molmil
Crystal structure of PIM1 in complex with ARC-1415
Descriptor: 1,2-ETHANEDIOL, INHIBITOR ARC-1415, MAGNESIUM ION, ...
Authors:Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-05-28
Release date:2021-08-04
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
5FDP
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BU of 5fdp by Molmil
Structure of DDR1 receptor tyrosine kinase in complex with D2099 inhibitor at 2.25 Angstroms resolution.
Descriptor: (4~{S})-4-methyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinoline-7-carboxamide, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ...
Authors:Bartual, S.G, Pinkas, D.M, Wang, Z, Ding, K, Mahajan, P, Kupinska, K, Mukhopadhyay, S, Strain-Damerell, C, Borkowska, O, Talon, R, Kopec, J, Williams, E, Tallant, C, Chaikuad, A, Sorell, F, Newman, J, Burgess-Brown, N, Arrowsmith, C.H, von Delft, F, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2015-12-16
Release date:2016-06-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure-Based Design of Tetrahydroisoquinoline-7-carboxamides as Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors.
J.Med.Chem., 59, 2016
5FTA
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BU of 5fta by Molmil
Crystal structure of the N-terminal BTB domain of human KCTD10
Descriptor: BTB/POZ DOMAIN-CONTAINING ADAPTER FOR CUL3-MEDIATED RHOA DEGRADATION PROTEIN 3, MERCURY (II) ION
Authors:Pinkas, D.M, Sanvitale, C.E, Solcan, N, Goubin, S, Tallant, C, Newman, J.A, Kopec, J, Fitzpatrick, F, Talon, R, Collins, P, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
Deposit date:2016-01-12
Release date:2016-02-17
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases.
Biochem. J., 474, 2017
5G6V
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BU of 5g6v by Molmil
Crystal structure of the PCTAIRE1 kinase in complex with inhibitor
Descriptor: 1,2-ETHANEDIOL, 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide, CYCLIN-DEPENDENT KINASE 16
Authors:Dixon-Clarke, S.E, Galan Bartual, S, Elkins, J, Savitsky, P, Kopec, J, Mackenzie, A, Tallant, C, Heroven, C, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
Deposit date:2016-08-16
Release date:2016-11-23
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure and inhibitor specificity of the PCTAIRE-family kinase CDK16.
Biochem.J., 474, 2017
5ACB
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BU of 5acb by Molmil
Crystal Structure of the Human Cdk12-Cyclink Complex
Descriptor: CYCLIN-DEPENDENT KINASE 12, CYCLIN-K, N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide
Authors:Dixon Clarke, S.E, Elkins, J.M, Pike, A.C.W, Mackenzie, A, Goubin, S, Strain-Damerell, C, Mahajan, P, Tallant, C, Chalk, R, Wiggers, H, Kopec, J, Fitzpatrick, F, Burgess-Brown, N, Carpenter, E.P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
Deposit date:2015-08-14
Release date:2016-06-15
Last modified:2016-10-05
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Covalent Targeting of Remote Cysteine Residues to Develop Cdk12 and Cdk13 Inhibitors.
Nat.Chem.Biol., 12, 2016
5A6R
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BU of 5a6r by Molmil
Crystal structure of the BTB domain of human KCTD17
Descriptor: BTB/POZ DOMAIN-CONTAINING PROTEIN KCTD17
Authors:Pinkas, D.M, Sorrell, F, Sanvitale, C.E, Goubin, S, Williams, E, Newman, J.A, Pearce, N.M, Neshich, I, Pike, A.C.W, MacKenzie, A, Quigley, A, Faust, B, Carpenter, E.P, Tallant, C, Kopec, J, Chalk, R, Krojer, T, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
Deposit date:2015-06-30
Release date:2015-11-04
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases.
Biochem. J., 474, 2017
3EMW
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BU of 3emw by Molmil
Crystal Structure of human splA/ryanodine receptor domain and SOCS box containing 2 (SPSB2) in complex with a 20-residue VASA peptide
Descriptor: 1,2-ETHANEDIOL, Peptide (VASA), SPRY domain-containing SOCS box protein 2
Authors:Filippakopoulos, P, Sharpe, T, Keates, T, Murray, J.W, Savitsky, P, Roos, A.K, Pike, A.C.W, Von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2008-09-25
Release date:2008-10-28
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural basis for Par-4 recognition by the SPRY domain- and SOCS box-containing proteins SPSB1, SPSB2, and SPSB4.
J.Mol.Biol., 401, 2010
3F2O
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BU of 3f2o by Molmil
Crystal Structure of human splA/ryanodine receptor domain and SOCS box containing 1 (SPSB1) in complex with a 20-residue VASA peptide
Descriptor: 20-mer peptide from ATP-dependent RNA helicase vasa, SPRY domain-containing SOCS box protein 1
Authors:Filippakopoulos, P, Sharpe, T, Keates, T, Murray, J.W, Savitsky, P, Roos, A, Pike, A.C.W, Von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2008-10-30
Release date:2008-12-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural basis for Par-4 recognition by the SPRY domain- and SOCS box-containing proteins SPSB1, SPSB2, and SPSB4.
J.Mol.Biol., 401, 2010
3MA3
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BU of 3ma3 by Molmil
Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a naphtho-difuran ligand
Descriptor: Pimtide, Proto-oncogene serine/threonine-protein kinase pim-1, naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid
Authors:Filippakopoulos, P, Bullock, A, Fedorov, O, Vollmar, M, von Delft, F, Cochet, C, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2010-03-23
Release date:2010-04-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:New potent dual inhibitors of CK2 and Pim kinases: discovery and structural insights.
Faseb J., 24, 2010
3G2F
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BU of 3g2f by Molmil
Crystal structure of the kinase domain of bone morphogenetic protein receptor type II (BMPR2) at 2.35 A resolution
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Bone morphogenetic protein receptor type-2, ...
Authors:Chaikuad, A, Thangaratnarajah, C, Roos, A.K, Filippakopoulos, P, Salah, E, Phillips, C, Keates, T, Fedorov, O, Chalk, R, Petrie, K, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2009-01-31
Release date:2009-02-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural consequences of BMPR2 kinase domain mutations causing pulmonary arterial hypertension.
Sci Rep, 9, 2019
3MTL
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BU of 3mtl by Molmil
Crystal structure of the PCTAIRE1 kinase in complex with Indirubin E804
Descriptor: (2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}, Cell division protein kinase 16
Authors:Krojer, T, Sharpe, T.D, Roos, A, Savitsky, P, Amos, A, Ayinampudi, V, Berridge, G, Fedorov, O, Keates, T, Phillips, C, Burgess-Brown, N, Zhang, Y, Pike, A.C.W, Muniz, J, Vollmar, M, Thangaratnarajah, C, Rellos, P, Ugochukwu, E, Filippakopoulos, P, Yue, W, Das, S, von Delft, F, Edwards, A, Arrowsmith, C.H, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2010-04-30
Release date:2010-06-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure and inhibitor specificity of the PCTAIRE-family kinase CDK16.
Biochem.J., 474, 2017
3MTF
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BU of 3mtf by Molmil
Crystal structure of the ACVR1 kinase in complex with a 2-aminopyridine inhibitor
Descriptor: 1,2-ETHANEDIOL, 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol, Activin receptor type-1, ...
Authors:Chaikuad, A, Sanvitale, C, Cooper, C, Mahajan, P, Daga, N, Petrie, K, Alfano, I, Canning, P, Krojer, T, Vollmar, M, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2010-04-30
Release date:2010-06-23
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:A new class of small molecule inhibitor of BMP signaling.
Plos One, 8, 2013
3MY0
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BU of 3my0 by Molmil
Crystal structure of the ACVRL1 (ALK1) kinase domain bound to LDN-193189
Descriptor: 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Serine/threonine-protein kinase receptor R3
Authors:Chaikuad, A, Alfano, I, Cooper, C, Mahajan, P, Daga, N, Sanvitale, C, Fedorov, O, Petrie, K, Savitsky, P, Gileadi, O, Sethi, R, Krojer, T, Muniz, J.R.C, Pike, A.C.W, Vollmar, M, Carpenter, C.P, Ugochukwu, E, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2010-05-08
Release date:2010-07-21
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:A small molecule targeting ALK1 prevents Notch cooperativity and inhibits functional angiogenesis.
Angiogenesis, 18, 2015
3H9R
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BU of 3h9r by Molmil
Crystal structure of the kinase domain of type I activin receptor (ACVR1) in complex with FKBP12 and dorsomorphin
Descriptor: 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine, Activin receptor type-1, Peptidyl-prolyl cis-trans isomerase FKBP1A, ...
Authors:Chaikuad, A, Alfano, I, Shrestha, B, Muniz, J.R.C, Petrie, K, Fedorov, O, Phillips, C, Bishop, S, Mahajan, P, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2009-04-30
Release date:2009-06-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure of the Bone Morphogenetic Protein Receptor ALK2 and Implications for Fibrodysplasia Ossificans Progressiva.
J.Biol.Chem., 287, 2012
3II7
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BU of 3ii7 by Molmil
Crystal structure of the kelch domain of human KLHL7
Descriptor: 1,2-ETHANEDIOL, Kelch-like protein 7
Authors:Chaikuad, A, Thangaratnarajah, C, Cooper, C.D.O, Ugochukwu, E, Muniz, J.R.C, Krojer, T, Sethi, R, Pike, A.C.W, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC)
Deposit date:2009-07-31
Release date:2009-08-25
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Structural basis for Cul3 protein assembly with the BTB-Kelch family of E3 ubiquitin ligases.
J.Biol.Chem., 288, 2013
4CXA
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BU of 4cxa by Molmil
Crystal structure of the human CDK12-cyclin K complex bound to AMPPNP
Descriptor: CYCLIN-DEPENDENT KINASE 12, CYCLIN-K, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Dixon Clarke, S.E, Elkins, J.M, Pike, A.C.W, Nowak, R, Goubin, S, Mahajan, R.P, Kopec, J, Froese, S, Tallant, C, Carpenter, E.P, Mackenzie, A, Faust, B, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A.M, Bountra, C, Bullock, A.
Deposit date:2014-04-04
Release date:2014-05-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Structures of the Cdk12/Cyck Complex with AMP-Pnp Reveal a Flexible C-Terminal Kinase Extension Important for ATP Binding.
Sci.Rep., 5, 2015
4CHB
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BU of 4chb by Molmil
Crystal structure of the human KLHL2 Kelch domain in complex with a WNK4 peptide
Descriptor: 1,2-ETHANEDIOL, DODECAETHYLENE GLYCOL, KELCH-LIKE PROTEIN 2, ...
Authors:Sorrell, F.J, Schumacher, F.R, Kurz, T, Alessi, D.R, Newman, J, Cooper, C.D.O, Canning, P, Kopec, J, Williams, E, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
Deposit date:2013-11-29
Release date:2014-01-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Structural and Biochemical Characterisation of the Klhl3-Wnk Kinase Interaction Important in Blood Pressure Regulation.
Biochem.J., 460, 2014
4CRH
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BU of 4crh by Molmil
Crystal structure of the BTB-T1 domain of human SHKBP1
Descriptor: SH3KBP1-BINDING PROTEIN 1
Authors:Pinkas, D.M, Solcan, N, Krojer, T, Goubin, S, Williams, E.P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
Deposit date:2014-02-26
Release date:2014-03-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases.
Biochem. J., 474, 2017
4CKR
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BU of 4ckr by Molmil
Crystal structure of the human DDR1 kinase domain in complex with DDR1-IN-1
Descriptor: 1,2-ETHANEDIOL, 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide, EPITHELIAL DISCOIDIN DOMAIN-CONTAINING RECEPTOR 1
Authors:Canning, P, Elkins, J.M, Goubin, S, Mahajan, P, Krojer, T, Newman, J.A, Dixon-Clarke, S, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
Deposit date:2014-01-07
Release date:2014-01-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of a Potent and Selective Ddr1 Receptor Tyrosine Kinase Inhibitor.
Acs Chem.Biol., 8, 2013
4CH9
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BU of 4ch9 by Molmil
Crystal structure of the human KLHL3 Kelch domain in complex with a WNK4 peptide
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, KELCH-LIKE PROTEIN 3, ...
Authors:Sorrell, F.J, Schumacher, F.R, Kurz, T, Alessi, D.R, Newman, J, Goubin, S, Chalk, R, Kopec, J, Tallant, C, Williams, E, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.
Deposit date:2013-11-29
Release date:2014-01-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Structural and Biochemical Characterisation of the Klhl3-Wnk Kinase Interaction Important in Blood Pressure Regulation.
Biochem.J., 460, 2014
6YMQ
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BU of 6ymq by Molmil
TREM2 extracellular domain (19-131) in complex with single-chain variable 4 (scFv-4)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Single-chain variable 4, ...
Authors:Szykowska, A, Preger, C, Scacioc, A, Mukhopadhyay, S.M.M, McKinley, G, Graslund, S, Wigren, E, Persson, H, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Di Daniel, E, Davis, J.B, Burgess-Brown, N, Bullock, A.
Deposit date:2020-04-09
Release date:2021-02-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.07 Å)
Cite:Selection and structural characterization of anti-TREM2 scFvs that reduce levels of shed ectodomain.
Structure, 29, 2021
6Y6C
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BU of 6y6c by Molmil
TREM2 extracellular domain (19-174) in complex with single-chain variable fragment (scFv-4)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Single chain variable, Triggering receptor expressed on myeloid cells 2
Authors:Szykowska, A, Preger, C, Williams, E, Mukhopadhyay, S.M.M, McKinley, G, Gruslund, S, Wigren, E, Persson, H, Arrowsmith, C.H, Edwards, A, von Delft, F, Bountra, C, Davis, J.B, Di Daniel, E, Burgess-Brown, N, Bullock, A.
Deposit date:2020-02-26
Release date:2021-02-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Selection and structural characterization of anti-TREM2 scFvs that reduce levels of shed ectodomain.
Structure, 29, 2021
6YYE
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BU of 6yye by Molmil
TREM2 extracellular domain (19-131) in complex with single-chain variable fragment (scFv-2)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, TREM2 Single chain variable 2, Triggering receptor expressed on myeloid cells 2
Authors:Szykowska, A, Preger, C, Krojer, T, Mukhopadhyay, S.M.M, McKinley, G, Graslund, S, Wigren, E, Persson, H, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Di Daniel, E, Burgess-Brown, N, Bullock, A.
Deposit date:2020-05-04
Release date:2021-02-17
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.36 Å)
Cite:Selection and structural characterization of anti-TREM2 scFvs that reduce levels of shed ectodomain.
Structure, 29, 2021
2YPT
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BU of 2ypt by Molmil
Crystal structure of the human nuclear membrane zinc metalloprotease ZMPSTE24 mutant (E336A) in complex with a synthetic CSIM tetrapeptide from the C-terminus of prelamin A
Descriptor: CAAX PRENYL PROTEASE 1 HOMOLOG, PRELAMIN-A/C, ZINC ION
Authors:Pike, A.C.W, Dong, Y.Y, Quigley, A, Dong, L, Savitsky, P, Cooper, C.D.O, Chaikuad, A, Goubin, S, Shrestha, L, Li, Q, Mukhopadhyay, S, Yang, J, Xia, X, Shintre, C.A, Barr, A.J, Berridge, G, Chalk, R, Bray, J.E, von Delft, F, Bullock, A, Bountra, C, Arrowsmith, C.H, Edwards, A, Burgess-Brown, N, Carpenter, E.P.
Deposit date:2012-11-01
Release date:2012-12-05
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:The Structural Basis of Zmpste24-Dependent Laminopathies.
Science, 339, 2013

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