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1BS5
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BU of 1bs5 by Molmil
PEPTIDE DEFORMYLASE AS ZN2+ CONTAINING FORM
Descriptor: PROTEIN (PEPTIDE DEFORMYLASE), SULFATE ION, ZINC ION
Authors:Becker, A, Schlichting, I, Kabsch, W, Groche, D, Schultz, S, Wagner, A.F.V.
Deposit date:1998-09-01
Release date:1999-08-27
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Iron center, substrate recognition and mechanism of peptide deformylase.
Nat.Struct.Biol., 5, 1998
1BS8
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BU of 1bs8 by Molmil
PEPTIDE DEFORMYLASE AS ZN2+ CONTAINING FORM IN COMPLEX WITH TRIPEPTIDE MET-ALA-SER
Descriptor: PROTEIN (MET-ALA-SER), PROTEIN (PEPTIDE DEFORMYLASE), SULFATE ION, ...
Authors:Becker, A, Schlichting, I, Kabsch, W, Groche, D, Schultz, S, Wagner, A.F.V.
Deposit date:1998-09-01
Release date:1999-08-27
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Iron center, substrate recognition and mechanism of peptide deformylase.
Nat.Struct.Biol., 5, 1998
1BS6
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BU of 1bs6 by Molmil
PEPTIDE DEFORMYLASE AS NI2+ CONTAINING FORM IN COMPLEX WITH TRIPEPTIDE MET-ALA-SER
Descriptor: NICKEL (II) ION, PROTEIN (MET-ALA-SER), PROTEIN (PEPTIDE DEFORMYLASE), ...
Authors:Becker, A, Schlichting, I, Kabsch, W, Groche, D, Schultz, S, Wagner, A.F.V.
Deposit date:1998-09-01
Release date:1999-08-27
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Iron center, substrate recognition and mechanism of peptide deformylase.
Nat.Struct.Biol., 5, 1998
1BS4
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BU of 1bs4 by Molmil
PEPTIDE DEFORMYLASE AS ZN2+ CONTAINING FORM (NATIVE) IN COMPLEX WITH INHIBITOR POLYETHYLENE GLYCOL
Descriptor: NONAETHYLENE GLYCOL, PROTEIN (PEPTIDE DEFORMYLASE), SULFATE ION, ...
Authors:Becker, A, Schlichting, I, Kabsch, W, Groche, D, Schultz, S, Wagner, A.F.V.
Deposit date:1998-09-01
Release date:1999-08-27
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Iron center, substrate recognition and mechanism of peptide deformylase.
Nat.Struct.Biol., 5, 1998
1BSZ
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BU of 1bsz by Molmil
PEPTIDE DEFORMYLASE AS FE2+ CONTAINING FORM (NATIVE) IN COMPLEX WITH INHIBITOR POLYETHYLENE GLYCOL
Descriptor: FE (III) ION, NONAETHYLENE GLYCOL, PROTEIN (PEPTIDE DEFORMYLASE), ...
Authors:Becker, A, Schlichting, I, Kabsch, W, Groche, D, Schultz, S, Wagner, A.F.V.
Deposit date:1998-09-01
Release date:1999-08-26
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Iron center, substrate recognition and mechanism of peptide deformylase.
Nat.Struct.Biol., 5, 1998
1BS7
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BU of 1bs7 by Molmil
PEPTIDE DEFORMYLASE AS NI2+ CONTAINING FORM
Descriptor: NICKEL (II) ION, PROTEIN (PEPTIDE DEFORMYLASE), SULFATE ION
Authors:Becker, A, Schlichting, I, Kabsch, W, Groche, D, Schultz, S, Wagner, A.F.V.
Deposit date:1998-09-01
Release date:1999-08-27
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of peptide deformylase and identification of the substrate binding site.
J.Biol.Chem., 273, 1998
5EI0
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BU of 5ei0 by Molmil
Structure of RCL-cleaved vaspin (serpinA12)
Descriptor: Serpin A12
Authors:Pippel, J, Kuettner, B.E, Ulbricht, D, Daberger, J, Schultz, S, Heiker, J.T, Strater, N.
Deposit date:2015-10-29
Release date:2015-11-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of cleaved vaspin (serpinA12).
Biol.Chem., 397, 2016
4IF8
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BU of 4if8 by Molmil
Structure Of Vaspin
Descriptor: SULFATE ION, Serpin A12
Authors:Kuettner, E.B, Strater, N, Heiker, J.T, Kloting, N, Kovacs, P, Schultz, S, Kern, M, Stumvoll, M, Bluher, M, Beck-Sickinger, A.G.
Deposit date:2012-12-14
Release date:2013-02-13
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Vaspin inhibits kallikrein 7 by serpin mechanism
Cell.Mol.Life Sci., 70, 2013
3PFL
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BU of 3pfl by Molmil
CRYSTAL STRUCTURE OF PFL FROM E.COLI IN COMPLEX WITH SUBSTRATE ANALOGUE OXAMATE
Descriptor: OXAMIC ACID, PROTEIN (FORMATE ACETYLTRANSFERASE 1)
Authors:Becker, A, Fritz-Wolf, K, Kabsch, W, Knappe, J, Schultz, S, Wagner, A.F.V.
Deposit date:1999-05-14
Release date:2000-05-31
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure and mechanism of the glycyl radical enzyme pyruvate formate-lyase.
Nat.Struct.Biol., 6, 1999
1ICJ
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BU of 1icj by Molmil
PDF PROTEIN IS CRYSTALLIZED AS NI2+ CONTAINING FORM, COCRYSTALLIZED WITH INHIBITOR POLYETHYLENE GLYCOL (PEG)
Descriptor: NICKEL (II) ION, NONAETHYLENE GLYCOL, PEPTIDE DEFORMYLASE, ...
Authors:Becker, A, Schlichting, I, Kabsch, W, Schultz, S, Wagner, A.F.V.
Deposit date:1998-03-12
Release date:1999-03-23
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of peptide deformylase and identification of the substrate binding site.
J.Biol.Chem., 273, 1998
4Y3K
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BU of 4y3k by Molmil
Structure of Vaspin mutant E379S
Descriptor: 1,2-ETHANEDIOL, SULFATE ION, Serpin A12
Authors:Pippel, J, Strater, N, Ulbricht, D, Schultz, S, Meier, R, Heiker, J.T.
Deposit date:2015-02-10
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A unique serpin P1' glutamate and a conserved beta-sheet C arginine are key residues for activity, protease recognition and stability of serpinA12 (vaspin).
Biochem.J., 470, 2015
4Y40
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BU of 4y40 by Molmil
Structure of Vaspin mutant D305C V383C
Descriptor: 1,2-ETHANEDIOL, SULFATE ION, Serpin A12
Authors:Pippel, J, Strater, N, Ulbricht, D, Schultz, S, Meier, R, Heiker, J.T.
Deposit date:2015-02-10
Release date:2015-08-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A unique serpin P1' glutamate and a conserved beta-sheet C arginine are key residues for activity, protease recognition and stability of serpinA12 (vaspin).
Biochem.J., 470, 2015
2PFL
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BU of 2pfl by Molmil
CRYSTAL STRUCTURE OF PFL FROM E.COLI
Descriptor: CHLORIDE ION, PROTEIN (PYRUVATE FORMATE-LYASE), SODIUM ION
Authors:Becker, A, Fritz-Wolf, K, Kabsch, W, Knappe, J, Schultz, S, Wagner, A.F.V.
Deposit date:1999-05-26
Release date:1999-12-15
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure and mechanism of the glycyl radical enzyme pyruvate formate-lyase.
Nat.Struct.Biol., 6, 1999
1CM5
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BU of 1cm5 by Molmil
CRYSTAL STRUCTURE OF C418A,C419A MUTANT OF PFL FROM E.COLI
Descriptor: CARBONATE ION, PROTEIN (PYRUVATE FORMATE-LYASE), SODIUM ION
Authors:Becker, A, Fritz-Wolf, K, Kabsch, W, Knappe, J, Schultz, S, Wagner, A.F.V.
Deposit date:1999-05-14
Release date:1999-12-08
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure and mechanism of the glycyl radical enzyme pyruvate formate-lyase.
Nat.Struct.Biol., 6, 1999
5HG9
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BU of 5hg9 by Molmil
EGFR (L858R, T790M, V948R) in complex with 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
Descriptor: 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one, Epidermal growth factor receptor, GLYCEROL, ...
Authors:Gajiwala, K.S.
Deposit date:2016-01-08
Release date:2016-02-03
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
5HG8
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BU of 5hg8 by Molmil
EGFR (L858R, T790M, V948R) in complex with N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide
Descriptor: Epidermal growth factor receptor, GLYCEROL, N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide, ...
Authors:Gajiwala, K.S.
Deposit date:2016-01-08
Release date:2016-02-03
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
5HG7
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BU of 5hg7 by Molmil
EGFR (L858R, T790M, V948R) in complex with 1-{(3R,4R)-3-[5-Chloro-2-(1-methyl-1H-pyrazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl]-4-methoxy-pyrrolidin-1-yl}propenone (PF-06459988)
Descriptor: 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one, Epidermal growth factor receptor, SULFATE ION
Authors:Gajiwala, K.S.
Deposit date:2016-01-08
Release date:2016-01-27
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
5HG5
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BU of 5hg5 by Molmil
EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
Descriptor: Epidermal growth factor receptor, GLYCEROL, N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide, ...
Authors:Gajiwala, K.S.
Deposit date:2016-01-08
Release date:2016-02-03
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
5UGC
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BU of 5ugc by Molmil
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
Descriptor: 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ...
Authors:Gajiwala, K.S, Ferre, R.A.
Deposit date:2017-01-08
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
8FH4
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BU of 8fh4 by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
Descriptor: (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION
Authors:McTigue, M, Johnson, E, Cronin, C.
Deposit date:2022-12-13
Release date:2023-04-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.827 Å)
Cite:Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
8FJZ
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BU of 8fjz by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Descriptor: (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1
Authors:McTigue, M, Johnson, E, Cronin, C.
Deposit date:2022-12-20
Release date:2023-04-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.897 Å)
Cite:Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
8FKO
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BU of 8fko by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Descriptor: (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1
Authors:McTigue, M, Johnson, E, Cronin, C.
Deposit date:2022-12-21
Release date:2023-04-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.104 Å)
Cite:Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
5UG8
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BU of 5ug8 by Molmil
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
Descriptor: Epidermal growth factor receptor, GLYCEROL, N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ...
Authors:Gajiwala, K.S, Ferre, R.A.
Deposit date:2017-01-07
Release date:2017-03-22
Last modified:2017-04-26
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UG9
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BU of 5ug9 by Molmil
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
Descriptor: 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ...
Authors:Gajiwala, K.S, Ferre, R.A.
Deposit date:2017-01-07
Release date:2017-03-22
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UGA
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BU of 5uga by Molmil
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium
Descriptor: 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, Epidermal growth factor receptor, GLYCEROL, ...
Authors:Gajiwala, K.S, Ferre, R.A.
Deposit date:2017-01-07
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017

 

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