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1BHX
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BU of 1bhx by Molmil
X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH THE INHIBITOR SDZ 229-357
Descriptor: 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE, ALPHA THROMBIN
Authors:Kallen, J.
Deposit date:1998-06-10
Release date:1998-11-04
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rational design, synthesis, and X-ray structure of selective noncovalent thrombin inhibitors.
J.Med.Chem., 41, 1998
1A8G
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BU of 1a8g by Molmil
HIV-1 PROTEASE IN COMPLEX WITH SDZ283-910
Descriptor: HIV-1 PROTEASE, benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate
Authors:Kallen, J, Billich, A, Scholz, D, Auer, M, Kungl, A.
Deposit date:1998-03-24
Release date:1998-07-15
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:X-ray structure and conformational dynamics of the HIV-1 protease in complex with the inhibitor SDZ283-910: agreement of time-resolved spectroscopy and molecular dynamics simulations.
J.Mol.Biol., 286, 1999
1BCK
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BU of 1bck by Molmil
HUMAN CYCLOPHILIN A COMPLEXED WITH 2-THR CYCLOSPORIN
Descriptor: CYCLOSPORIN C, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A
Authors:Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D.
Deposit date:1998-04-30
Release date:1998-09-16
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-Ray Structures and Analysis of 11 Cyclosporin Derivatives Complexed with Cyclophilin A.
J.Mol.Biol., 283, 1998
1CWH
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BU of 1cwh by Molmil
HUMAN CYCLOPHILIN A COMPLEXED WITH 3-D-SER CYCLOSPORIN
Descriptor: CYCLOSPORIN A, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A
Authors:Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D.
Deposit date:1998-05-07
Release date:1998-07-15
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:X-Ray Structures and Analysis of 11 Cyclosporin Derivatives Complexed with Cyclophilin A.
J.Mol.Biol., 283, 1998
6Q7A
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BU of 6q7a by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 4 AT 2.2A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Descriptor: 1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole, Nuclear receptor ROR-gamma
Authors:Kallen, J.
Deposit date:2018-12-13
Release date:2019-11-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
6Q6O
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BU of 6q6o by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 2 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Descriptor: CHOLIC ACID, Nuclear receptor ROR-gamma, propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate
Authors:Kallen, J.
Deposit date:2018-12-11
Release date:2019-11-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
6Q7H
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BU of 6q7h by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 9 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Descriptor: 1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid, Nuclear receptor ROR-gamma
Authors:Kallen, J.
Deposit date:2018-12-13
Release date:2019-11-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
6Q6M
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BU of 6q6m by Molmil
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 1: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Descriptor: Nuclear receptor ROR-gamma, ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate
Authors:Kallen, J.
Deposit date:2018-12-11
Release date:2019-11-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
J.Med.Chem., 62, 2019
5OC8
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BU of 5oc8 by Molmil
HDM2 (17-111, WILD TYPE) COMPLEXED WITH NVP-HDM201 AT 1.56A
Descriptor: (4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one, CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2
Authors:Kallen, J.
Deposit date:2017-06-29
Release date:2018-08-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Dose and Schedule Determine Distinct Molecular Mechanisms Underlying the Efficacy of the p53-MDM2 Inhibitor HDM201.
Cancer Res., 78, 2018
6Q36
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BU of 6q36 by Molmil
TEAD4(216-434) complexed with optimized peptide 9 and myristoate (covalently bound) at 2.01A resolution: Structure-based design of potent linear peptide inhibitors of the YAP-TEAD protein-protein interaction derived from the YAP omega-loop sequence
Descriptor: ACE-PRO-6CW-ARG-LEU-ARG-LYS-2JH-HYP-ASP-SER-PHE-ALN-LYS-GLU-PRO-NH2, MYRISTIC ACID, PHOSPHATE ION, ...
Authors:Kallen, J.
Deposit date:2018-12-03
Release date:2019-07-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structure-based design of potent linear peptide inhibitors of the YAP-TEAD protein-protein interaction derived from the YAP omega-loop sequence.
Bioorg.Med.Chem.Lett., 29, 2019
6Q2X
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BU of 6q2x by Molmil
TEAD4 (216-434) COMPLEXED WITH YAP PEPTIDE (60-100) AND MYRISTOATE (COVALENTLY BOUND) AT 2.1A (P41212 CRYSTAL FORM)
Descriptor: GLYCEROL, MYRISTIC ACID, Transcriptional coactivator YAP1, ...
Authors:Kallen, J.
Deposit date:2018-12-03
Release date:2019-07-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based design of potent linear peptide inhibitors of the YAP-TEAD protein-protein interaction derived from the YAP omega-loop sequence.
Bioorg.Med.Chem.Lett., 29, 2019
6G05
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BU of 6g05 by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A
Descriptor: 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide, Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1
Authors:Kallen, J.
Deposit date:2018-03-16
Release date:2018-07-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
6G07
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BU of 6g07 by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A
Descriptor: Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide
Authors:Kallen, J.
Deposit date:2018-03-16
Release date:2018-07-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
6FZU
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BU of 6fzu by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH THE FRAGMENT ("CPD-1") AND RIP140 PEPTIDE AT 1.80A
Descriptor: Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide
Authors:Kallen, J.
Deposit date:2018-03-15
Release date:2018-07-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
5OAQ
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BU of 5oaq by Molmil
TEAD4 COMPLEXED WITH YAP PEPTIDE AND MYRISTATE (COVALENTLY BOUND)
Descriptor: GLYCEROL, MYRISTIC ACID, Transcriptional coactivator YAP1, ...
Authors:Kallen, J.
Deposit date:2017-06-23
Release date:2017-10-11
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Effect of the acylation of TEAD4 on its interaction with co-activators YAP and TAZ.
Protein Sci., 26, 2017
1CWK
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BU of 1cwk by Molmil
HUMAN CYCLOPHILIN A COMPLEXED WITH 1-(6,7-DIHYDRO)MEBMT 2-VAL 3-D-(2-S-METHYL)SARCOSINE CYCLOSPORIN
Descriptor: CYCLOSPORIN D, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A
Authors:Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D.
Deposit date:1998-05-26
Release date:1998-07-15
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-Ray Structures and Analysis of 11 Cyclosporin Derivatives Complexed with Cyclophilin A.
J.Mol.Biol., 283, 1998
1CWI
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BU of 1cwi by Molmil
HUMAN CYCLOPHILIN A COMPLEXED WITH 2-VAL 3-(N-METHYL)-D-ALANINE CYCLOSPORIN
Descriptor: CYCLOSPORIN D, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A
Authors:Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D.
Deposit date:1998-05-25
Release date:1998-08-12
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:X-Ray Structures and Analysis of 11 Cyclosporin Derivatives Complexed with Cyclophilin A.
J.Mol.Biol., 283, 1998
1CWM
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BU of 1cwm by Molmil
HUMAN CYCLOPHILIN A COMPLEXED WITH 4 MEILE CYCLOSPORIN
Descriptor: CYCLOSPORIN A, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A
Authors:Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D.
Deposit date:1998-05-26
Release date:1998-07-15
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-Ray Structures and Analysis of 11 Cyclosporin Derivatives Complexed with Cyclophilin A.
J.Mol.Biol., 283, 1998
1CWL
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BU of 1cwl by Molmil
HUMAN CYCLOPHILIN A COMPLEXED WITH 4 4-HYDROXY-MELEU CYCLOSPORIN
Descriptor: CYCLOSPORIN A, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A
Authors:Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D.
Deposit date:1998-05-26
Release date:1998-07-15
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-Ray Structures and Analysis of 11 Cyclosporin Derivatives Complexed with Cyclophilin A.
J.Mol.Biol., 283, 1998
1CWF
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BU of 1cwf by Molmil
HUMAN CYCLOPHILIN A COMPLEXED WITH 2-VAL CYCLOSPORIN
Descriptor: CYCLOSPORIN D, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A
Authors:Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D.
Deposit date:1998-04-30
Release date:1998-07-15
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:X-Ray Structures and Analysis of 11 Cyclosporin Derivatives Complexed with Cyclophilin A.
J.Mol.Biol., 283, 1998
1CWJ
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BU of 1cwj by Molmil
HUMAN CYCLOPHILIN A COMPLEXED WITH 2-VAL 3-S-METHYL-SARCOSINE CYCLOSPORIN
Descriptor: CYCLOSPORIN D, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A
Authors:Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D.
Deposit date:1998-05-25
Release date:1998-08-26
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-Ray Structures and Analysis of 11 Cyclosporin Derivatives Complexed with Cyclophilin A.
J.Mol.Biol., 283, 1998
6GE6
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BU of 6ge6 by Molmil
X-ray structure of TEAD4(E263A+Y429F mutant) complexed with YAP(wildtype): The role of residual flexibility and water molecules in the adaptation of a bound intrinsically disordered protein to mutations at a binding interface
Descriptor: MYRISTIC ACID, PHOSPHATE ION, Transcriptional coactivator YAP1, ...
Authors:Kallen, J.
Deposit date:2018-04-25
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
6GE4
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BU of 6ge4 by Molmil
TEAD4 (216-434);E263A COMPLEXED WITH YAP PEPTIDE (60-100) AND MYRISTOATE (COVALENTLY BOUND) AT 1.97A (P41212 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDING MYR-COA
Descriptor: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
Authors:Kallen, J.
Deposit date:2018-04-25
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
6GE3
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BU of 6ge3 by Molmil
X-ray structure of TEAD4 (wildtype) complexed with YAP (wildtype): The role of residual flexibility and water molecules in the adaptation of a bound intrinsically disordered protein to mutations at a binding interface
Descriptor: GLYCEROL, MYRISTIC ACID, Transcriptional coactivator YAP1, ...
Authors:Kallen, J.
Deposit date:2018-04-25
Release date:2018-09-19
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
6GE5
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BU of 6ge5 by Molmil
TEAD4 (216-434);Y429F COMPLEXED WITH YAP PEPTIDE (60-100) AND MYRISTOATE (COVALENTLY BOUND) AT 2.05A (P41212 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDING MYR-COA
Descriptor: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
Authors:Kallen, J.
Deposit date:2018-04-25
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018

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