Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
6NFH
DownloadVisualize
BU of 6nfh by Molmil
BTK in complex with inhibitor 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione
Descriptor: 1,2-ETHANEDIOL, 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione, Tyrosine-protein kinase BTK
Authors:Mirzadegan, T, Damm-Ganamet, K.L.
Deposit date:2018-12-20
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
J.Chem.Inf.Model., 59, 2019
6WPP
DownloadVisualize
BU of 6wpp by Molmil
HUMAN NIK IN COMPLEX WITH LIGAND COMPOUND X
Descriptor: 5-fluoro-N-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine, Mitogen-activated protein kinase kinase kinase 14
Authors:Shih, A.Y, Hack, M, Mirzadegan, T.
Deposit date:2020-04-27
Release date:2020-08-26
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Impact of Protein Preparation on Resulting Accuracy of FEP Calculations.
J.Chem.Inf.Model., 60, 2020
5MU8
DownloadVisualize
BU of 5mu8 by Molmil
HUMAN TNF-ALPHA IN COMPLEX WITH JNJ525
Descriptor: Tumor necrosis factor, ~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine
Authors:Blevitt, J.M, Hack, M.D, Herman, K.L, Jackson, P.F, Krawczuk, P.J, Lebsack, A.D, Liu, A.X, Mirzadegan, T, Nelen, M.I, Patrick, A.P, Steinbacher, S, Milla, M.E, Lumb, K.J.
Deposit date:2017-01-12
Release date:2017-03-29
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural Basis of Small-Molecule Aggregate Induced Inhibition of a Protein-Protein Interaction.
J. Med. Chem., 60, 2017
6MRG
DownloadVisualize
BU of 6mrg by Molmil
FAAH bound to non covalent inhibitor
Descriptor: (1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol, Fatty-acid amide hydrolase 1
Authors:Saha, A, Shih, A, Mirzadegan, T, Seierstad, M.
Deposit date:2018-10-12
Release date:2018-10-31
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Predicting the Binding of Fatty Acid Amide Hydrolase Inhibitors by Free Energy Perturbation.
J Chem Theory Comput, 14, 2018
6NMQ
DownloadVisualize
BU of 6nmq by Molmil
Hypoxia-Inducible Factor (HIF) Prolyl Hydroxylase 2 (PHD2) in Complex with the Carboxamide Analog JNJ43058171
Descriptor: Egl nine homolog 1, FE (II) ION, N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine
Authors:Bembenek, S.D, Mirzadegan, T.
Deposit date:2019-01-11
Release date:2019-04-24
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Beyond Traditional Structure-Based Drug Design: The Role of Iron Complexation, Strain, and Water in the Binding of Inhibitors for Hypoxia-Inducible Factor Prolyl Hydroxylase 2.
Acs Omega, 4, 2019
6NFI
DownloadVisualize
BU of 6nfi by Molmil
BTK in complex with inhibitor N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide
Descriptor: N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide, SULFATE ION, Tyrosine-protein kinase BTK
Authors:Damm-Ganamet, K.L, Mirzadegan, T.
Deposit date:2018-12-20
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
J.Chem.Inf.Model., 59, 2019
5QC3
DownloadVisualize
BU of 5qc3 by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: 1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one, Cathepsin S
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.998 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QCJ
DownloadVisualize
BU of 5qcj by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: 5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium, Cathepsin S, SULFATE ION
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QBW
DownloadVisualize
BU of 5qbw by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: Cathepsin S, N-{[2-chloro-5-(2-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]methyl}-4-fluorobenzamide
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (3.01 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QCB
DownloadVisualize
BU of 5qcb by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: Cathepsin S, tert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl)amino]methyl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QBZ
DownloadVisualize
BU of 5qbz by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: Cathepsin S, N-{[2-chloro-5-(4-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-3,4-dihydropyrazin-2-yl)phenyl]methyl}-4-fluorobenzamide
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QC8
DownloadVisualize
BU of 5qc8 by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: Cathepsin S, N-benzyl-1-{3-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QCC
DownloadVisualize
BU of 5qcc by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: Cathepsin S, tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QC6
DownloadVisualize
BU of 5qc6 by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: (4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2-one, Cathepsin S
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QC1
DownloadVisualize
BU of 5qc1 by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol, Cathepsin S
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.082 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QCH
DownloadVisualize
BU of 5qch by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: 2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide, Cathepsin S, GLYCEROL, ...
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QC0
DownloadVisualize
BU of 5qc0 by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: 2-(dimethylamino)-1-[4-(2-oxo-2-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperidin-1-yl]ethan-1-one, Cathepsin S
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QCG
DownloadVisualize
BU of 5qcg by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: Cathepsin S, N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine, SULFATE ION
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QCD
DownloadVisualize
BU of 5qcd by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: Cathepsin S, SULFATE ION, {(3S)-7-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}(piperidin-1-yl)methanone
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QC2
DownloadVisualize
BU of 5qc2 by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, Cathepsin S
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QCI
DownloadVisualize
BU of 5qci by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: Cathepsin S, GLYCEROL, N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine, ...
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.179 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QC9
DownloadVisualize
BU of 5qc9 by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: Cathepsin S, N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QCA
DownloadVisualize
BU of 5qca by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: 1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine, Cathepsin S, SULFATE ION
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QBX
DownloadVisualize
BU of 5qbx by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: (2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol, Cathepsin S
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published
5QCE
DownloadVisualize
BU of 5qce by Molmil
Crystal structure of human Cathepsin-S with bound ligand
Descriptor: Cathepsin S, N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine
Authors:Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K.
Deposit date:2017-08-04
Release date:2017-12-20
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Crystal structure of human Cathepsin-S with bound ligand
To be published

 

123>

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon