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PDB: 2074 件
5C26
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BU of 5c26 by Molmil
Crystal structure of SYK in complex with compound 1
分子名称: 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide, GLU-VAL-PTR-GLU-SER-PRO, Tyrosine-protein kinase SYK
著者Han, S, Chang, J.
登録日2015-06-15
公開日2015-10-07
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Chemmedchem, 11, 2016
5UIR
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BU of 5uir by Molmil
Crystal structure of IRAK4 in complex with compound 11
分子名称: 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide, Interleukin-1 receptor-associated kinase 4
著者Han, S, Chang, J.S.
登録日2017-01-14
公開日2017-05-24
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
3TUB
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BU of 3tub by Molmil
Crystal structure of SYK kinase domain with 1-(5-(6,7-dimethoxyquinolin-4-yloxy)pyridin-2-yl)-3-((1R,2S)-2-phenylcyclopropyl)urea
分子名称: 1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea, Tyrosine-protein kinase SYK
著者Han, S.
登録日2011-09-16
公開日2012-08-29
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Identification of Type-II Inhibitors Using Kinase Structures.
Chem.Biol.Drug Des., 80, 2012
5C27
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BU of 5c27 by Molmil
Crystal structure of SYK in complex with compound 2
分子名称: 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide, GLU-VAL-TYR-GLU-SER, GLYCEROL, ...
著者Han, S, Chang, J.
登録日2015-06-15
公開日2015-10-07
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Chemmedchem, 11, 2016
5UIT
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BU of 5uit by Molmil
Crystal structure of IRAK4 in complex with compound 14
分子名称: 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4
著者Han, S, Chang, J.S.
登録日2017-01-14
公開日2017-05-24
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
1T0E
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BU of 1t0e by Molmil
Crystal Structure of 2-aminopurine labelled bacterial decoding site RNA
分子名称: 5'-R(*CP*GP*AP*GP*CP*GP*UP*CP*AP*CP*AP*CP*CP*AP*CP*CP*C)-3', 5'-R(*GP*GP*UP*GP*GP*UP*GP*AP*AP*GP*UP*CP*GP*CP*UP*CP*GP*G)-3', SULFATE ION
著者Shandrick, S, Zhao, Q, Han, Q, Ayida, B.K, Takahashi, M, Winters, G.C, Simonsen, K.B, Vourloumis, D, Hermann, T.
登録日2004-04-08
公開日2004-06-15
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Monitoring molecular recognition of the ribosomal decoding site.
Angew.Chem.Int.Ed.Engl., 43, 2004
5UIU
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BU of 5uiu by Molmil
Crystal structure of IRAK4 in complex with compound 30
分子名称: 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4
著者Han, S, Chang, J.S.
登録日2017-01-14
公開日2017-05-24
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
3UDF
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BU of 3udf by Molmil
Crystal structure of Apo PBP1a from Acinetobacter baumannii
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Penicillin-binding protein 1a
著者Han, S.
登録日2011-10-28
公開日2011-12-14
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics
J.Am.Chem.Soc., 133, 2011
3UDI
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BU of 3udi by Molmil
Crystal structure of Acinetobacter baumannii PBP1a in complex with penicillin G
分子名称: OPEN FORM - PENICILLIN G, Penicillin-binding protein 1a
著者Han, S.
登録日2011-10-28
公開日2011-12-14
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics
J.Am.Chem.Soc., 133, 2011
3UDX
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BU of 3udx by Molmil
Crystal structure of Acinetobacter baumannii PBP1a in complex with Imipenem
分子名称: (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, Penicillin-binding protein 1a
著者Han, S.
登録日2011-10-28
公開日2011-12-14
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics
J.Am.Chem.Soc., 133, 2011
7UJ3
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BU of 7uj3 by Molmil
Crystal structure of Human respiratory syncytial virus F variant (construct pXCS847A)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, RSV variant (construct pXCS847A) F1, RSV variant (construct pXCS847A) F2, ...
著者Han, S, Ammirati, M.
登録日2022-03-30
公開日2023-04-19
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Rational design of a highly immunogenic prefusion-stabilized F glycoprotein antigen for a respiratory syncytial virus vaccine.
Sci Transl Med, 15, 2023
8H3Z
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BU of 8h3z by Molmil
Crystal structure of the effector-binding domain of the LysR-type trasncription factor NtcB from Anabaena PCC 7120
分子名称: IODIDE ION, NtcB
著者Han, S.J, Jiang, Y.L, Zhou, C.Z.
登録日2022-10-09
公開日2023-10-04
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献DNA looping mediates cooperative transcription activation.
Nat.Struct.Mol.Biol., 31, 2024
3T9T
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BU of 3t9t by Molmil
Crystal structure of BTK mutant (F435T,K596R) complexed with Imidazo[1,5-a]quinoxaline
分子名称: (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide, GLYCEROL, Tyrosine-protein kinase ITK/TSK
著者Han, S, Caspers, N.
登録日2011-08-03
公開日2011-10-12
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Imidazo[1,5-a]quinoxalines as irreversible BTK inhibitors for the treatment of rheumatoid arthritis.
Bioorg.Med.Chem.Lett., 21, 2011
1KND
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BU of 1knd by Molmil
Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with Catechol under Anaerobic Condition
分子名称: 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, CATECHOL, FE (II) ION, ...
著者Han, S, Bolin, J.T.
登録日2001-12-18
公開日2002-03-27
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol.
J.Biol.Chem., 273, 1998
5KHX
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BU of 5khx by Molmil
Crystal structure of JAK1 in complex with PF-4950736
分子名称: Tyrosine-protein kinase JAK1, ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
著者Han, S, Caspers, N.L.
登録日2016-06-16
公開日2016-11-09
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.
Acta Crystallogr F Struct Biol Commun, 72, 2016
6V7N
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BU of 6v7n by Molmil
Crystal Structure of a human Lysosome Resident Glycoprotein, Lysosomal Acid Lipase, and its Implications in Cholesteryl Ester Storage Disease (CESD)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid lipase/cholesteryl ester hydrolase, ...
著者Han, S.
登録日2019-12-09
公開日2020-06-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.62 Å)
主引用文献Crystal structure of human lysosomal acid lipase and its implications in cholesteryl ester storage disease.
J.Lipid Res., 61, 2020
1KNF
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BU of 1knf by Molmil
Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with 3-methyl Catechol under Anaerobic Condition
分子名称: 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, 3-METHYLCATECHOL, FE (II) ION, ...
著者Han, S, Bolin, J.T.
登録日2001-12-18
公開日2002-03-27
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol.
J.Biol.Chem., 273, 1998
1KMY
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BU of 1kmy by Molmil
Crystal Structure of 2,3-dihydroxybiphenyl 1,2-dioxygenase Complexed with 2,3-dihydroxybiphenyl under Anaerobic Condition
分子名称: 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE, BIPHENYL-2,3-DIOL, FE (II) ION, ...
著者Han, S, Bolin, J.T.
登録日2001-12-17
公開日2002-02-20
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Molecular basis for the stabilization and inhibition of 2, 3-dihydroxybiphenyl 1,2-dioxygenase by t-butanol.
J.Biol.Chem., 273, 1998
3PBO
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BU of 3pbo by Molmil
Crystal structure of PBP3 complexed with ceftazidime
分子名称: ACYLATED CEFTAZIDIME, Penicillin-binding protein 3
著者Han, S.
登録日2010-10-20
公開日2010-12-22
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.
Proc.Natl.Acad.Sci.USA, 107, 2010
3PBT
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BU of 3pbt by Molmil
Crystal structure of PBP3 complexed with MC-1
分子名称: (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro- 1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate, Penicillin-binding protein 3
著者Han, S, Evdokimov, A.
登録日2010-10-20
公開日2010-12-22
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.641 Å)
主引用文献Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.
Proc.Natl.Acad.Sci.USA, 107, 2010
3PBN
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BU of 3pbn by Molmil
Crystal Structure of Apo PBP3 from Pseudomonas aeruginosa
分子名称: Penicillin-binding protein 3
著者Han, S.
登録日2010-10-20
公開日2010-12-22
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.
Proc.Natl.Acad.Sci.USA, 107, 2010
3PBS
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BU of 3pbs by Molmil
Crystal structure of PBP3 complexed with aztreonam
分子名称: 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, Penicillin-binding protein 3
著者Han, S.
登録日2010-10-20
公開日2010-12-22
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.
Proc.Natl.Acad.Sci.USA, 107, 2010
3PBQ
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Crystal structure of PBP3 complexed with imipenem
分子名称: (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, Penicillin-binding protein 3
著者Han, S.
登録日2010-10-20
公開日2010-12-22
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.
Proc.Natl.Acad.Sci.USA, 107, 2010
3PBR
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BU of 3pbr by Molmil
Crystal structure of PBP3 complexed with meropenem
分子名称: (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Penicillin-binding protein 3
著者Han, S.
登録日2010-10-20
公開日2010-12-22
最終更新日2012-05-16
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.
Proc.Natl.Acad.Sci.USA, 107, 2010
1QS2
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BU of 1qs2 by Molmil
CRYSTAL STRUCTURE OF VIP2 WITH NAD
分子名称: ADP-RIBOSYLTRANSFERASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Han, S, Craig, J.A, Putnam, C.D, Carozzi, N.B, Tainer, J.A.
登録日1999-06-25
公開日1999-12-29
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Evolution and mechanism from structures of an ADP-ribosylating toxin and NAD complex.
Nat.Struct.Biol., 6, 1999

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