Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
3M8P
DownloadVisualize
BU of 3m8p by Molmil
HIV-1 RT with NNRTI TMC-125
Descriptor: 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Harris, S.F, Villasenor, A.
Deposit date:2010-03-18
Release date:2010-05-19
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
3M8Q
DownloadVisualize
BU of 3m8q by Molmil
HIV-1 RT with AMINOPYRIMIDINE NNRTI
Descriptor: 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Harris, S.F, Villasenor, A.
Deposit date:2010-03-18
Release date:2010-05-19
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
6PV9
DownloadVisualize
BU of 6pv9 by Molmil
Human PD-L1 bound to a macrocyclic peptide which blocks the PD-1/PD-L1 interaction
Descriptor: Programmed cell death 1 ligand 1, macrocyclic peptide
Authors:Appleby, T.C, Lad, L, Gross, M.L.
Deposit date:2019-07-19
Release date:2020-01-01
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:Protein Footprinting and X-ray Crystallography Reveal the Interaction of PD-L1 and a Macrocyclic Peptide.
Biochemistry, 59, 2020
4FYO
DownloadVisualize
BU of 4fyo by Molmil
Crystal structure of spleen tyrosine kinase complexed with N-{(S)-1-[7-(3,4-Dimethoxy-phenylamino)-thiazolo[5,4-d]pyrimidin-5-yl]-pyrrolidin-3-yl}-terephthalamic acid
Descriptor: 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid, Tyrosine-protein kinase SYK
Authors:Kuglstatter, A, Slade, M.
Deposit date:2012-07-05
Release date:2013-01-30
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Rational design of highly selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 55, 2012
4FZ6
DownloadVisualize
BU of 4fz6 by Molmil
Crystal structure of spleen tyrosine kinase complexed with [6-((S)-2-Methyl-pyrrolidin-1-yl)-pyridin-2-yl]-(6-phenyl-imidazo[1,2-b]pyridazin-8-yl)-amine
Descriptor: N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine, Tyrosine-protein kinase SYK
Authors:Kuglstatter, A, Slade, M.
Deposit date:2012-07-06
Release date:2013-01-30
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Rational design of highly selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 55, 2012
3E01
DownloadVisualize
BU of 3e01 by Molmil
HIV-RT with non-nucleoside inhibitor annulated pyrazole 2
Descriptor: 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile, Gag-Pol polyprotein
Authors:Harris, S.F, Villasenor, A.
Deposit date:2008-07-30
Release date:2008-11-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase
J.Med.Chem., 51, 2008
3DYA
DownloadVisualize
BU of 3dya by Molmil
HIV-1 RT with non-nucleoside inhibitor annulated Pyrazole 1
Descriptor: 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile, REVERSE TRANSCRIPTASE/RIBONUCLEASE H, p51 RT
Authors:Harris, S.F, Villasenor, A.
Deposit date:2008-07-25
Release date:2008-11-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase
J.Med.Chem., 51, 2008
5TH6
DownloadVisualize
BU of 5th6 by Molmil
Structure determination of a potent, selective antibody inhibitor of human MMP9 (apo MMP9)
Descriptor: CALCIUM ION, Matrix metalloproteinase-9,Matrix metalloproteinase-9, ZINC ION
Authors:Appleby, T.C, Greenstein, A.E, Kwon, H.J.
Deposit date:2016-09-29
Release date:2017-03-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Biochemical characterization and structure determination of a potent, selective antibody inhibitor of human MMP9.
J. Biol. Chem., 292, 2017
5TH9
DownloadVisualize
BU of 5th9 by Molmil
Structure determination of a potent, selective antibody inhibitor of human MMP9 (GS-5745 bound to MMP-9)
Descriptor: CALCIUM ION, COBALT HEXAMMINE(III), GS-5745 Fab heavy chain, ...
Authors:Appleby, T.C, Greenstein, A.E, Kwon, H.J.
Deposit date:2016-09-29
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.999 Å)
Cite:Biochemical characterization and structure determination of a potent, selective antibody inhibitor of human MMP9.
J. Biol. Chem., 292, 2017
4I0S
DownloadVisualize
BU of 4i0s by Molmil
Crystal structure of spleen tyrosine kinase complexed with 2-(6-Chloro-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide
Descriptor: 2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK
Authors:Kuglstatter, A, Slade, M.
Deposit date:2012-11-19
Release date:2013-10-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 56, 2013
4I0T
DownloadVisualize
BU of 4i0t by Molmil
Crystal structure of spleen tyrosine kinase complexed with 2-(5,6,7,8-Tetrahydro-imidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide
Descriptor: N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK
Authors:Kuglstatter, A, Slade, M.
Deposit date:2012-11-19
Release date:2013-10-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 56, 2013
3NPC
DownloadVisualize
BU of 3npc by Molmil
Crystal structure of JNK2 complexed with BIRB796
Descriptor: 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Mitogen-activated protein kinase 9
Authors:Kuglstatter, A, Ghate, M.
Deposit date:2010-06-28
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:X-ray crystal structure of JNK2 complexed with the p38alpha inhibitor BIRB796: Insights into the rational design of DFG-out binding MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3PIY
DownloadVisualize
BU of 3piy by Molmil
Crystal structure of BTK kinase domain complexed with R406
Descriptor: 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PIZ
DownloadVisualize
BU of 3piz by Molmil
Crystal structure of BTK kinase domain complexed with (5-Amino-1-o-tolyl-1H-pyrazol-4-yl)-[3-(1-methanesulfonyl-piperidin-4-yl)-phenyl]-methanone
Descriptor: Tyrosine-protein kinase BTK, [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
Authors:Kuglstatter, A, Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PJ3
DownloadVisualize
BU of 3pj3 by Molmil
Crystal structure of BTK kinase domain complexed with 2-Methyl-5-[(E)-(3-phenyl-acryloyl)amino]-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-benzamide
Descriptor: 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PJ1
DownloadVisualize
BU of 3pj1 by Molmil
Crystal structure of BTK kinase domain complexed with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
Descriptor: 3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PIX
DownloadVisualize
BU of 3pix by Molmil
Crystal structure of BTK kinase domain complexed with 2-Isopropyl-7-(4-methyl-piperazin-1-yl)-4-(5-methyl-2H-pyrazol-3-ylamino)-2H-phthalazin-1-one
Descriptor: 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PJ2
DownloadVisualize
BU of 3pj2 by Molmil
Crystal structure of BTK kinase domain complexed with 2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(4-fluoro-phenoxy)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
Descriptor: 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2010-11-08
Release date:2011-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
6X3Y
DownloadVisualize
BU of 6x3y by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors
Descriptor: Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate
Authors:Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
Deposit date:2020-05-21
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4N
DownloadVisualize
BU of 6x4n by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 24)
Descriptor: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A
Authors:Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
Deposit date:2020-05-22
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4O
DownloadVisualize
BU of 6x4o by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21)
Descriptor: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A
Authors:Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
Deposit date:2020-05-22
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X3R
DownloadVisualize
BU of 6x3r by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors
Descriptor: Peptidyl-prolyl cis-trans isomerase A, methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate
Authors:Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
Deposit date:2020-05-21
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4P
DownloadVisualize
BU of 6x4p by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 28)
Descriptor: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A
Authors:Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
Deposit date:2020-05-22
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4M
DownloadVisualize
BU of 6x4m by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate (compound 3)
Descriptor: Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate
Authors:Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
Deposit date:2020-05-22
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
6X4Q
DownloadVisualize
BU of 6x4q by Molmil
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 33)
Descriptor: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A
Authors:Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D.
Deposit date:2020-05-22
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020

219869

PDB entries from 2024-05-15

PDB statisticsPDBj update infoContact PDBjnumon