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7XYD
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BU of 7xyd by Molmil
Crystal structure of TMPRSS2 in complex with Nafamostat
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, CALCIUM ION, ...
Authors:Wang, H, Liu, X, Duan, Y, Liu, X, Sun, L, Yang, H.
Deposit date:2022-06-01
Release date:2023-12-06
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
7Y0F
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BU of 7y0f by Molmil
Crystal structure of TMPRSS2 in complex with UK-371804
Descriptor: 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Wang, H, Duan, Y, Liu, X, Sun, L, Yang, H.
Deposit date:2022-06-04
Release date:2023-12-06
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
7Y0E
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BU of 7y0e by Molmil
Crystal structure of TMPRSS2 in complex with Camostat
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, CALCIUM ION, ...
Authors:Wang, H, Duan, Y, Liu, X, Sun, L, Yang, H.
Deposit date:2022-06-04
Release date:2023-12-06
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
3PRE
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BU of 3pre by Molmil
Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors.
Descriptor: 2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Knighton, D.R, Greasley, S.E, Rodgers, C.M.-L.
Deposit date:2010-11-29
Release date:2011-02-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3PRZ
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BU of 3prz by Molmil
Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors.
Descriptor: 4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carboxamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Knighton, D.R, Greasley, S.E, Rodgers, C.M.-L.
Deposit date:2010-11-30
Release date:2011-02-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
7DQA
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BU of 7dqa by Molmil
Cryo-EM structure of SARS-CoV2 RBD-ACE2 complex
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, CHLORIDE ION, ...
Authors:Wang, J, Lan, J, Wang, X.Q, Wang, H.W.
Deposit date:2020-12-22
Release date:2021-12-29
Last modified:2025-07-02
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Reduced graphene oxide membrane as supporting film for high-resolution cryo-EM
Biophys Rep, 7, 2022
9DOU
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BU of 9dou by Molmil
Taeniopygia guttata R2 retrotransposon (R2Tg) initiating target-primed reverse transcription
Descriptor: 28S DNA bottom strand, 3' side, 5' side (priming strand), ...
Authors:Wilkinson, M.E, Edmonds, K.H.K, Zhang, F.
Deposit date:2024-09-19
Release date:2025-05-21
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Structure and biochemistry-guided engineering of an all-RNA system for DNA insertion with R2 retrotransposons
To Be Published
9BVP
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BU of 9bvp by Molmil
Vitamin K-dependent gamma-carboxylase with TMG2 propeptide and glutamate-rich region and with vitamin K hydroquinone
Descriptor: (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Li, W, Liu, B, Cao, Q.
Deposit date:2024-05-20
Release date:2025-01-22
Last modified:2025-03-26
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Molecular basis of vitamin-K-driven gamma-carboxylation at the membrane interface.
Nature, 639, 2025
9BVO
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BU of 9bvo by Molmil
Vitamin K-dependent gamma-carboxylase in apo state
Descriptor: (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Li, W, Liu, B, Cao, Q.
Deposit date:2024-05-20
Release date:2025-01-22
Last modified:2025-03-26
Method:ELECTRON MICROSCOPY (4.4 Å)
Cite:Molecular basis of vitamin-K-driven gamma-carboxylation at the membrane interface.
Nature, 639, 2025
9BVL
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BU of 9bvl by Molmil
Vitamin K-dependent gamma-carboxylase with factor X propeptide and glutamate-rich region and with vitamin K hydroquinone
Descriptor: (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Li, W, Liu, B, Cao, Q.
Deposit date:2024-05-20
Release date:2025-01-22
Last modified:2025-03-26
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Molecular basis of vitamin-K-driven gamma-carboxylation at the membrane interface.
Nature, 639, 2025
9BVR
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BU of 9bvr by Molmil
Vitamin K-dependent gamma-carboxylase with factor IX propeptide and partially carboxylated glutamate-rich region and with vitamin K hydroquinone and calcium
Descriptor: (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Li, W, Liu, B, Cao, Q.
Deposit date:2024-05-20
Release date:2025-01-22
Last modified:2025-03-26
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Molecular basis of vitamin-K-driven gamma-carboxylation at the membrane interface.
Nature, 639, 2025
9BVQ
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BU of 9bvq by Molmil
Vitamin K-dependent gamma-carboxylase with TMG2 propeptide and glutamate-rich region
Descriptor: (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Li, W, Liu, B, Cao, Q.
Deposit date:2024-05-20
Release date:2025-01-22
Last modified:2025-03-26
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Molecular basis of vitamin-K-driven gamma-carboxylation at the membrane interface.
Nature, 639, 2025
9BVK
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BU of 9bvk by Molmil
Vitamin K-dependent gamma-carboxylase with factor IX propeptide and glutamate-rich region and with vitamin K hydroquinone
Descriptor: (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Li, W, Liu, B, Cao, Q.
Deposit date:2024-05-20
Release date:2025-01-22
Last modified:2025-03-26
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Molecular basis of vitamin-K-driven gamma-carboxylation at the membrane interface.
Nature, 639, 2025
9BVM
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BU of 9bvm by Molmil
Vitamin K-dependent gamma-carboxylase with protein C propeptide and glutamate-rich region and with vitamin K hydroquinone
Descriptor: (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Li, W, Liu, B, Cao, Q.
Deposit date:2024-05-20
Release date:2025-01-22
Last modified:2025-03-26
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Molecular basis of vitamin-K-driven gamma-carboxylation at the membrane interface.
Nature, 639, 2025
4OBP
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BU of 4obp by Molmil
MAP4K4 in complex with inhibitor (compound 29), 6-(2-FLUOROPYRIDIN-4-YL)PYRIDO[3,2-D]PYRIMIDIN-4-AMINE
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine, MAGNESIUM ION, ...
Authors:Harris, S.F, Wu, P.
Deposit date:2014-01-07
Release date:2014-04-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
4NK3
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BU of 4nk3 by Molmil
Amp-c beta-lactamase (pseudomonas aeruginosa) in complex with mk-7655
Descriptor: (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase
Authors:Scapin, G, Lu, J, Fitzgerald, P.M.D, Sharma, N.
Deposit date:2013-11-12
Release date:2014-02-19
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of MK-7655, a beta-lactamase inhibitor for combination with Primaxin().
Bioorg.Med.Chem.Lett., 24, 2014
4OBO
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BU of 4obo by Molmil
MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(3-chlorophenyl)quinazolin-4-amine, Mitogen-activated protein kinase kinase kinase kinase 4, ...
Authors:Harris, S.F, Wu, P, Coons, M.
Deposit date:2014-01-07
Release date:2014-04-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
4OBQ
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BU of 4obq by Molmil
MAP4K4 in complex with inhibitor (compound 31), N-[3-(4-AMINOQUINAZOLIN-6-YL)-5-FLUOROPHENYL]-2-(PYRROLIDIN-1-YL)ACETAMIDE
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase kinase 4, ...
Authors:Harris, S.F, Wu, P, Coons, M.
Deposit date:2014-01-07
Release date:2014-04-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
4P0N
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BU of 4p0n by Molmil
Crystal structure of PDE10a with a novel Imidazo[4,5-b]pyridine inhibitor
Descriptor: GLYCEROL, N-[cis-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, ...
Authors:Chmait, S.
Deposit date:2014-02-21
Release date:2014-10-01
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
4QP1
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BU of 4qp1 by Molmil
Crystal structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine
Descriptor: IMIDAZOLE, Mitogen-activated protein kinase 1, N-BENZYL-9H-PURIN-6-AMINE
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2025-03-26
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP9
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BU of 4qp9 by Molmil
Crystal Structure of ERK2 in complex with 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
Descriptor: 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP7
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BU of 4qp7 by Molmil
Crystal Structure of ERK2 in complex with 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
Descriptor: 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.249 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4QP6
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BU of 4qp6 by Molmil
Crystal Structure of ERK2 in complex with 5H-pyrrolo[2,3-b]pyrazine
Descriptor: 5H-pyrrolo[2,3-b]pyrazine, IMIDAZOLE, Mitogen-activated protein kinase 1
Authors:Yin, J, Wang, W.
Deposit date:2014-06-22
Release date:2015-09-23
Last modified:2025-03-26
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
7YEQ
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BU of 7yeq by Molmil
Structural insight into African Swine Fever Virus CP312R protein reveals it as a single-stranded DNA binding protein
Descriptor: CP312R
Authors:Chen, L.F, Wu, Y.K.
Deposit date:2022-07-06
Release date:2023-07-26
Last modified:2025-02-26
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Structural insights into the CP312R protein of the African swine fever virus.
Biochem.Biophys.Res.Commun., 624, 2022
8UW2
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BU of 8uw2 by Molmil
Structure of AKT1(E17K) with compound 3 (zinc-free)
Descriptor: 1,2-ETHANEDIOL, 4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde, NB41, ...
Authors:Craven, G.B, Taunton, J.
Deposit date:2023-11-05
Release date:2024-09-04
Last modified:2025-01-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Mutant-selective AKT inhibition through lysine targeting and neo-zinc chelation.
Nature, 637, 2025

238582

数据于2025-07-09公开中

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