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6FRX
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BU of 6frx by Molmil
PKA variant as Aurora B mimic in complex with a dianilinopyrimidine inhibitor
Descriptor: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)amino]phenyl]prop-2-enamide
Authors:Engh, R.A, Kazi, A.A.
Deposit date:2018-02-16
Release date:2019-03-13
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:PKA variant as Aurora B mimic in complex with a dianilinopyrimidine inhibitor
To Be Published
1YDR
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BU of 1ydr by Molmil
STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT IN COMPLEX WITH H7 PROTEIN KINASE INHIBITOR 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE
Descriptor: 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE, C-AMP-DEPENDENT PROTEIN KINASE, PROTEIN KINASE INHIBITOR PEPTIDE
Authors:Engh, R.A, Girod, A, Kinzel, V, Huber, R, Bossemeyer, D.
Deposit date:1996-07-24
Release date:1997-04-01
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structures of catalytic subunit of cAMP-dependent protein kinase in complex with isoquinolinesulfonyl protein kinase inhibitors H7, H8, and H89. Structural implications for selectivity.
J.Biol.Chem., 271, 1996
1YDT
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BU of 1ydt by Molmil
STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT IN COMPLEX WITH H89 PROTEIN KINASE INHIBITOR N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE
Descriptor: C-AMP-DEPENDENT PROTEIN KINASE, N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE, PROTEIN KINASE INHIBITOR PEPTIDE
Authors:Engh, R.A, Girod, A, Kinzel, V, Huber, R, Bossemeyer, D.
Deposit date:1996-07-24
Release date:1997-04-01
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structures of catalytic subunit of cAMP-dependent protein kinase in complex with isoquinolinesulfonyl protein kinase inhibitors H7, H8, and H89. Structural implications for selectivity.
J.Biol.Chem., 271, 1996
1YDS
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BU of 1yds by Molmil
Structure of CAMP-dependent protein kinase, alpha-catalytic subunit in complex with H8 protein kinase inhibitor [N-(2-methylamino)ethyl]-5-isoquinolinesulfonamide
Descriptor: C-AMP-DEPENDENT PROTEIN KINASE, N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE, PROTEIN KINASE INHIBITOR PEPTIDE
Authors:Engh, R.A, Girod, A, Kinzel, V, Huber, R, Bossemeyer, D.
Deposit date:1996-07-24
Release date:1997-04-01
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structures of catalytic subunit of cAMP-dependent protein kinase in complex with isoquinolinesulfonyl protein kinase inhibitors H7, H8, and H89. Structural implications for selectivity.
J.Biol.Chem., 271, 1996
1UVU
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BU of 1uvu by Molmil
BOVINE THROMBIN--BM12.1700 COMPLEX
Descriptor: 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER, THROMBIN
Authors:Engh, R.A, Huber, R.
Deposit date:1996-10-16
Release date:1997-11-19
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Enzyme flexibility, solvent and 'weak' interactions characterize thrombin-ligand interactions: implications for drug design.
Structure, 4, 1996
1UVT
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BU of 1uvt by Molmil
BOVINE THROMBIN--BM14.1248 COMPLEX
Descriptor: N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE, THROMBIN
Authors:Engh, R.A, Huber, R.
Deposit date:1996-10-16
Release date:1997-11-19
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Enzyme flexibility, solvent and 'weak' interactions characterize thrombin-ligand interactions: implications for drug design.
Structure, 4, 1996
1UVS
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BU of 1uvs by Molmil
BOVINE THROMBIN--BM51.1011 COMPLEX
Descriptor: THROMBIN, [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE
Authors:Engh, R.A, Huber, R.
Deposit date:1996-10-16
Release date:1997-11-19
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Enzyme flexibility, solvent and 'weak' interactions characterize thrombin-ligand interactions: implications for drug design.
Structure, 4, 1996
3MYW
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BU of 3myw by Molmil
The Bowman-Birk type inhibitor from mung bean in ternary complex with porcine trypsin
Descriptor: Bowman-Birk type trypsin inhibitor, CALCIUM ION, Trypsin
Authors:Engh, R.A, Bode, W, Huber, R, Lin, G, Chi, C.
Deposit date:2010-05-11
Release date:2010-12-29
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The 0.25-nm X-ray structure of the Bowman-Birk-type inhibitor from mung bean in ternary complex with porcine trypsin.
Eur.J.Biochem., 212, 1993
5N23
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BU of 5n23 by Molmil
Protein kinase A mutants as surrogate model for Aurora B with AT9283 inhibitor
Descriptor: 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
Authors:Alam, K.A, Rothweiler, U, Engh, R.A.
Deposit date:2017-02-07
Release date:2018-03-14
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.088 Å)
Cite:Inhibitor induced structural effects involving Phe327 in AGC kinases
To Be Published
1Q62
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BU of 1q62 by Molmil
PKA double mutant model of PKB
Descriptor: cAMP-dependent protein kinase inhibitor, alpha form, cAMP-dependent protein kinase, ...
Authors:Gassel, M, Breitenlechner, C.B, Rueger, P, Jucknischke, U, Schneider, T, Huber, R, Bossemeyer, D, Engh, R.A.
Deposit date:2003-08-12
Release date:2003-09-30
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Mutants of protein kinase A that mimic the ATP-binding site of protein kinase B (AKT)
J.Mol.Biol., 329, 2003
1Q24
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BU of 1q24 by Molmil
PKA double mutant model of PKB in complex with MgATP
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, cAMP-dependent Protein Kinase Inhibitor, ...
Authors:Gassel, M, Breitenlechner, C.B, Rueger, P, Jucknischke, U, Schneider, T, Huber, R, Bossemeyer, D, Engh, R.A.
Deposit date:2003-07-23
Release date:2003-08-19
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Mutants of protein kinase A that mimic the ATP-binding site of protein kinase B (AKT)
J.Mol.Biol., 329, 2003
4Z84
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BU of 4z84 by Molmil
PKAB3 in complex with pyrrolidine inhibitor 34a
Descriptor: 7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, METHANOL, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Lund, B.A, Alam, K.A, Engh, R.A.
Deposit date:2015-04-08
Release date:2015-12-02
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.554 Å)
Cite:Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic.
Chemistry, 22, 2016
4ZOG
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BU of 4zog by Molmil
VX-680/MK-0457 binds to human ABL1 also in inactive DFG conformations.
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-METHOXYETHANOL, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, ...
Authors:Kyomuhendo, P, Narayanan, D, Engh, R.A.
Deposit date:2015-05-06
Release date:2016-09-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:VX-680/MK-0457 binds also to human ABL1 with inactive DFG conformations.
To Be Published
4Z83
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BU of 4z83 by Molmil
PKAB3 in complex with pyrrolidine inhibitor 47a
Descriptor: 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
Authors:Lund, B.A, Alam, K.A, Engh, R.A.
Deposit date:2015-04-08
Release date:2015-12-02
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic.
Chemistry, 22, 2016
5BPM
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BU of 5bpm by Molmil
Crystal structure of unhydrolyzed ATP bound human Hsp70 NBD double mutant E268Q+R272K.
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Heat shock 70 kDa protein 1A, ...
Authors:Narayanan, D, Engh, R.A.
Deposit date:2015-05-28
Release date:2016-09-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5BPL
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BU of 5bpl by Molmil
Crystal structure of ADP and Pi bound human Hsp70 NBD mutant R272K.
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ...
Authors:Narayanan, D, Engh, R.A.
Deposit date:2015-05-28
Release date:2016-09-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5BN8
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BU of 5bn8 by Molmil
Crystal structure of nucleotide-free human Hsp70 NBD.
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Heat shock 70 kDa protein 1A, ...
Authors:Narayanan, D, Engh, R.A.
Deposit date:2015-05-25
Release date:2016-09-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5BX6
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BU of 5bx6 by Molmil
PKA in complex with a halogenated phthalazinone fragment compound.
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-chlorophthalazin-1(2H)-one, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Narayanan, D, Alam, K.A, Engh, R.A.
Deposit date:2015-06-08
Release date:2016-09-14
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:PKA based studies of ligand interactions with a methionine gatekeeper.
To Be Published
5BX7
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BU of 5bx7 by Molmil
PKA in complex with a benzothiophene fragment compound.
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-benzothiophen-3-ylmethanol, ...
Authors:Narayanan, D, Alam, K.A, Engh, R.A.
Deposit date:2015-06-08
Release date:2016-09-14
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:PKA based studies of ligand interactions with a methionine gatekeeper.
To Be Published
5BPN
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BU of 5bpn by Molmil
Crystal structure of nucleotide-free human Hsp70 NBD double mutant E268Q+R272K.
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Heat shock 70 kDa protein 1A, ...
Authors:Narayanan, D, Engh, R.A.
Deposit date:2015-05-28
Release date:2016-09-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Nucleotide binding to variants of the HSP70-NBD.
To Be Published
5BN9
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BU of 5bn9 by Molmil
Crystal structure of ADP bound human Hsp70 NBD mutant R272K.
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ...
Authors:Narayanan, D, Engh, R.A.
Deposit date:2015-05-25
Release date:2016-09-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.689 Å)
Cite:Nucleotide binding to variants of the HSP70-NBD.
To Be Published
4UJ2
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BU of 4uj2 by Molmil
Protein Kinase A in complex with an Inhibitor
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ...
Authors:Alam, K.A, Engh, R.A.
Deposit date:2015-04-07
Release date:2016-04-13
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.019 Å)
Cite:Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
4UJB
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BU of 4ujb by Molmil
Protein Kinase A in complex with an Inhibitor
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ...
Authors:Alam, K.A, Engh, R.A.
Deposit date:2015-04-09
Release date:2016-04-13
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.949 Å)
Cite:Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
4UJA
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BU of 4uja by Molmil
Protein Kinase A in complex with an Inhibitor
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one, BROMIDE ION, ...
Authors:Alam, K.A, Engh, R.A.
Deposit date:2015-04-09
Release date:2016-04-13
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
4UJ9
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BU of 4uj9 by Molmil
Protein Kinase A in complex with an Inhibitor
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Alam, K.A, Engh, R.A.
Deposit date:2015-04-09
Release date:2016-04-13
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016

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