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1M27
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BU of 1m27 by Molmil
Crystal structure of SAP/FynSH3/SLAM ternary complex
Descriptor: CITRATE ANION, Proto-oncogene tyrosine-protein kinase FYN, SH2 domain protein 1A, ...
Authors:Chan, B, Griesbach, J, Song, H.K, Poy, F, Terhorst, C, Eck, M.J.
Deposit date:2002-06-21
Release date:2003-05-06
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:SAP couples Fyn to SLAM immune receptors.
NAT.CELL BIOL., 5, 2003
1G37
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BU of 1g37 by Molmil
CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN COMPLEXED WITH BCH-10556 AND EXOSITE-DIRECTED PEPTIDE
Descriptor: 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER, ALPHA THROMBIN, THROMBIN NONAPEPTIDE INHIBITOR
Authors:Bachand, B, Tarazi, M, St-Denis, Y, Edmunds, J.J, Winocour, P.D, Leblond, L, Siddiqui, M.A.
Deposit date:2000-10-23
Release date:2001-04-21
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Potent and selective bicyclic lactam inhibitors of thrombin. Part 4: transition state inhibitors.
Bioorg.Med.Chem.Lett., 11, 2001
4B2D
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BU of 4b2d by Molmil
human PKM2 with L-serine and FBP bound.
Descriptor: 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, PYRUVATE KINASE ISOZYMES M1/M2, ...
Authors:Chaneton, B, Hillmann, P, Zheng, L, Martin, A.C.L, Maddocks, O.D.K, Chokkathukalam, A, Coyle, J.E, Jankevics, A, Holding, F.P, Vousden, K.H, Frezza, C, O'Reilly, M, Gottlieb, E.
Deposit date:2012-07-13
Release date:2012-10-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Serine is a natural ligand and allosteric activator of pyruvate kinase M2.
Nature, 491, 2012
1JWT
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BU of 1jwt by Molmil
CRYSTAL STRUCTURE OF THROMBIN IN COMPLEX WITH A NOVEL BICYCLIC LACTAM INHIBITOR
Descriptor: 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-PIPERIDIN-4-YLMETHYL]-AMIDE, Prothrombin
Authors:Levesque, S, St-Denis, Y, Bachand, B, Preville, P, Leblond, L, Winocour, P.D, Edmunds, J.J, Rubin, J.R, Siddiqui, M.A.
Deposit date:2001-09-05
Release date:2002-02-27
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Novel bicyclic lactam inhibitors of thrombin: potency and selectivity optimization through P1 residues.
Bioorg.Med.Chem.Lett., 11, 2001
2QRZ
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BU of 2qrz by Molmil
Cdc42 bound to GMP-PCP: Induced Fit by Effector is Required
Descriptor: Cell division control protein 42 homolog precursor, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, ...
Authors:Phillips, M.J, Calero, G, Chan, B, Cerione, R.A.
Deposit date:2007-07-30
Release date:2008-03-18
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Effector Proteins Exert an Important Influence on the Signaling-active State of the Small GTPase Cdc42.
J.Biol.Chem., 283, 2008
8T4Y
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BU of 8t4y by Molmil
Human HCN1 F186C S264C C309A bound to cAMP, reconstituted in LMNG + SPL
Descriptor: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1
Authors:Burtscher, V, Mount, J, Cowgill, J, Chang, Y, Bickel, K, Yuan, P, Chanda, B.
Deposit date:2023-06-12
Release date:2024-06-19
Last modified:2024-07-03
Method:ELECTRON MICROSCOPY (3.58 Å)
Cite:Structural basis for hyperpolarization-dependent opening of human HCN1 channel.
Nat Commun, 15, 2024
8T4M
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BU of 8t4m by Molmil
Closed human HCN1 F186C S264C bound to cAMP, reconstituted in LMNG + SPL
Descriptor: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1
Authors:Burtscher, V, Mount, J, Cowgill, J, Chang, Y, Bickel, K, Yuan, P, Chanda, B.
Deposit date:2023-06-09
Release date:2024-06-12
Last modified:2024-07-03
Method:ELECTRON MICROSCOPY (3.16 Å)
Cite:Structural basis for hyperpolarization-dependent opening of human HCN1 channel.
Nat Commun, 15, 2024
8T50
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BU of 8t50 by Molmil
Open human HCN1 F186C S264C bound to cAMP, reconstituted in LMNG + SPL
Descriptor: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1
Authors:Burtscher, V, Mount, J, Cowgill, J, Chang, Y, Bickel, K, Yuan, P, Chanda, B.
Deposit date:2023-06-12
Release date:2024-07-03
Last modified:2024-10-30
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Structural basis for hyperpolarization-dependent opening of human HCN1 channel.
Nat Commun, 15, 2024
5JON
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BU of 5jon by Molmil
Crystal structure of the unliganded form of HCN2 CNBD
Descriptor: Maltose-binding periplasmic protein,Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2, NITRATE ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Klenchin, V.A, Chanda, B.
Deposit date:2016-05-02
Release date:2016-11-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.042 Å)
Cite:Structure and dynamics underlying elementary ligand binding events in human pacemaking channels.
Elife, 5, 2016
4DG1
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BU of 4dg1 by Molmil
Crystal structure of HIV-1 reverse transcriptase (RT) with polymorphism mutation K172A and K173A
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, MAGNESIUM ION, ...
Authors:Tu, X, Kirby, K.A, Marchand, B, Sarafianos, S.G.
Deposit date:2012-01-24
Release date:2012-06-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:HIV-1 Reverse Transcriptase (RT) Polymorphism 172K Suppresses the Effect of Clinically Relevant Drug Resistance Mutations to Both Nucleoside and Non-nucleoside RT Inhibitors.
J.Biol.Chem., 287, 2012
5CAL
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BU of 5cal by Molmil
EGFR kinase domain mutant "TMLR" with compound 24
Descriptor: 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide, Epidermal growth factor receptor
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5C8N
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BU of 5c8n by Molmil
EGFR kinase domain mutant "TMLR" with compound 23
Descriptor: Epidermal growth factor receptor, N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-25
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.401 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAP
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BU of 5cap by Molmil
EGFR kinase domain mutant "TMLR" with compound 30
Descriptor: 2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5C8K
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BU of 5c8k by Molmil
EGFR kinase domain mutant "TMLR" with compound 1
Descriptor: 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-25
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAO
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BU of 5cao by Molmil
EGFR kinase domain mutant "TMLR" with compound 29
Descriptor: Epidermal growth factor receptor, N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAN
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BU of 5can by Molmil
EGFR kinase domain mutant "TMLR" with compound 27
Descriptor: (3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAV
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BU of 5cav by Molmil
EGFR kinase domain with compound 41a
Descriptor: (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-30
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAQ
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BU of 5caq by Molmil
EGFR kinase domain mutant "TMLR" with compound 33
Descriptor: Epidermal growth factor receptor, N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5C8M
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BU of 5c8m by Molmil
EGFR kinase domain mutant "TMLR" with compound 17
Descriptor: 2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-25
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAU
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BU of 5cau by Molmil
EGFR kinase domain mutant "TMLR" with compound 41b
Descriptor: (1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5CAS
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BU of 5cas by Molmil
EGFR kinase domain mutant "TMLR" with compound 41a
Descriptor: (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION
Authors:Eigenbrot, C, Yu, C.
Deposit date:2015-06-29
Release date:2015-10-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
5J2N
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BU of 5j2n by Molmil
HIV-1 reverse transcriptase in complex with DNA that has incorporated EFdA-MP at the P-(post-translocation) site and dTMP at the N-(pre-translocation) site
Descriptor: DNA (27-MER), DNA 5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3', MAGNESIUM ION, ...
Authors:Salie, Z.L, Kirby, K.A, Sarafianos, S.G.
Deposit date:2016-03-29
Release date:2016-08-03
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.896 Å)
Cite:Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA).
Proc.Natl.Acad.Sci.USA, 113, 2016
5J2Q
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BU of 5j2q by Molmil
HIV-1 reverse transcriptase in complex with DNA that has incorporated a mismatched EFdA-MP at the N-(pre-translocation) site
Descriptor: 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate), DNA (27-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(6FM)P*(6FM))-3'), ...
Authors:Salie, Z.L, Kirby, K.A, Sarafianos, S.G.
Deposit date:2016-03-29
Release date:2016-08-03
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.789 Å)
Cite:Structural basis of HIV inhibition by translocation-defective RT inhibitor 4'-ethynyl-2-fluoro-2'-deoxyadenosine (EFdA).
Proc.Natl.Acad.Sci.USA, 113, 2016
7JV9
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BU of 7jv9 by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with compound 12
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ...
Authors:Gibbons, P, Du, X.
Deposit date:2020-08-20
Release date:2020-09-23
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production.
J.Med.Chem., 63, 2020
7JV8
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BU of 7jv8 by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with compound 35
Descriptor: 5'-nucleotidase, 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALCIUM ION, ...
Authors:Gibbons, P, Du, X.
Deposit date:2020-08-20
Release date:2020-09-23
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production.
J.Med.Chem., 63, 2020

 

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