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8CZM
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BU of 8czm by Molmil
Crystal Structure of EcDsbA in a complex with 4-bromo-1H-pyrazole
Descriptor: 4-bromo-1H-pyrazole, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-05-25
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8DG0
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BU of 8dg0 by Molmil
Crystal Structure of EcDsbA in a complex with Urea
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, UREA
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-06-23
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8CXD
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BU of 8cxd by Molmil
Crystal Structure of EcDsbA in a complex with phenylmethanol
Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, phenylmethanol
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-05-20
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8DG1
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BU of 8dg1 by Molmil
Crystal Structure of EcDsbA in a complex with DMSO
Descriptor: COPPER (II) ION, DIMETHYL SULFOXIDE, Thiol:disulfide interchange protein DsbA
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-06-23
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8CZN
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BU of 8czn by Molmil
Crystal Structure of EcDsbA in a complex with 1H-pyrrole-3-carboxylic acid
Descriptor: 1H-pyrrole-3-carboxylic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-05-25
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8D11
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BU of 8d11 by Molmil
Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-5-amine
Descriptor: 1-methyl-1H-pyrazol-5-amine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-05-26
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8CXE
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BU of 8cxe by Molmil
Crystal Structure of EcDsbA in a complex with 1H-imidazole
Descriptor: IMIDAZOLE, Thiol:disulfide interchange protein DsbA
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-05-20
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8D10
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BU of 8d10 by Molmil
Crystal Structure of EcDsbA in a complex with (1-methyl-1H-pyrazol-5-yl)methanamine
Descriptor: 1-(1-methyl-1H-pyrazol-5-yl)methanamine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-05-26
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8DG2
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BU of 8dg2 by Molmil
Crystal Structure of EcDsbA in a complex with DMSO
Descriptor: COPPER (II) ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J.
Deposit date:2022-06-23
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
8ER7
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BU of 8er7 by Molmil
FKBP12-FRB in Complex with Compound 12
Descriptor: (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP1A, ...
Authors:Tomlinson, A.C.A, Yano, J.K.
Deposit date:2022-10-11
Release date:2022-12-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.07 Å)
Cite:Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
8ERA
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BU of 8era by Molmil
RMC-5552 in complex with mTORC1 and FKBP12
Descriptor: (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one, Peptidyl-prolyl cis-trans isomerase FKBP1A, ...
Authors:Tomlinson, A.C.A, Yano, J.K.
Deposit date:2022-10-11
Release date:2022-12-28
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (2.86 Å)
Cite:Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
8ER6
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BU of 8er6 by Molmil
FKBP12-FRB in Complex with Compound 11
Descriptor: (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1,2-ETHANEDIOL, Peptidyl-prolyl cis-trans isomerase FKBP1A, ...
Authors:Tomlinson, A.C.A, Yano, J.K.
Deposit date:2022-10-11
Release date:2022-12-28
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
7WWW
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BU of 7www by Molmil
Crystal Structure of Moonlighting GAPDH protein of Lactobacillus gasseri
Descriptor: 1,2-ETHANEDIOL, Glyceraldehyde-3-phosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Jeng, W.Y, Chen, P.C, Wang, J.Y.
Deposit date:2022-02-14
Release date:2023-02-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Moonlighting GAPDH protein of Lactobacillus gasseri attenuates allergic asthma via immunometabolism change in macrophages
To Be Published
7UTV
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BU of 7utv by Molmil
CPV Total-Fab Polyclonal B Site Fab (2 of 2)
Descriptor: Capsid protein VP1, Heavy chain antibody fragment, Light chain antibody fragment
Authors:Hartmann, S.R, Hafenstein, S.L, Charnesky, A.J.
Deposit date:2022-04-27
Release date:2023-10-04
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Cryo EM structures map a post vaccination polyclonal antibody response to canine parvovirus.
Commun Biol, 6, 2023
7UTP
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BU of 7utp by Molmil
CPV Affinity Purified Polyclonal Fab A Site Fab
Descriptor: Capsid protein VP1, Heavy chain antibody fragment, Light chain antibody fragment
Authors:Hartmann, S.R, Hafenstein, S.L, Charnesky, A.J.
Deposit date:2022-04-27
Release date:2023-10-04
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Cryo EM structures map a post vaccination polyclonal antibody response to canine parvovirus.
Commun Biol, 6, 2023
7UTR
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BU of 7utr by Molmil
CPV Affinity Purified Polyclonal Fab B Site Fab
Descriptor: Capsid protein VP1, Heavy chain antibody fragment, Light chain antibody fragment
Authors:Hartmann, S.R, Hafenstein, S.L, Charnesky, A.J.
Deposit date:2022-04-27
Release date:2023-10-04
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:Cryo EM structures map a post vaccination polyclonal antibody response to canine parvovirus.
Commun Biol, 6, 2023
7UTS
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BU of 7uts by Molmil
CPV Total-Fab Polyclonal A Site Fab
Descriptor: Capsid protein VP1, Heavy chain antibody fragment, Light chain antibody fragment
Authors:Hartmann, S.R, Hafenstein, S.L, Charnesky, A.J.
Deposit date:2022-04-27
Release date:2023-10-04
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Cryo EM structures map a post vaccination polyclonal antibody response to canine parvovirus.
Commun Biol, 6, 2023
7UTU
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BU of 7utu by Molmil
CPV Total-Fab Polyclonal B Site Fab (1 of 2)
Descriptor: Capsid protein 2, Heavy chain antibody fragment, Light chain antibody fragment
Authors:Hartmann, S.R, Hafenstein, S.L, Charnesky, A.J.
Deposit date:2022-04-27
Release date:2023-10-04
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Cryo EM structures map a post vaccination polyclonal antibody response to canine parvovirus.
Commun Biol, 6, 2023
1KKW
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BU of 1kkw by Molmil
NMR Solution Structure of d(CCATGCGTGG)2, G-T mismatch structure
Descriptor: 5'-D(*CP*CP*AP*TP*GP*CP*GP*TP*GP*G)-3'
Authors:Isaacs, R.J, Spielmann, H.P.
Deposit date:2001-12-10
Release date:2002-06-19
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Structural differences in the NOE-derived structure of G-T mismatched DNA relative to normal DNA are correlated with differences in (13)C relaxation-based internal dynamics.
J.Mol.Biol., 319, 2002
1KKV
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BU of 1kkv by Molmil
NMR Solution Structure of d(CCACGCGTGG)2, parent to G-T mismatch structure
Descriptor: 5'-D(*CP*CP*AP*CP*GP*CP*GP*TP*GP*G)-3'
Authors:Isaacs, R.J, Spielmann, H.P.
Deposit date:2001-12-10
Release date:2002-06-19
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Structural differences in the NOE-derived structure of G-T mismatched DNA relative to normal DNA are correlated with differences in (13)C relaxation-based internal dynamics.
J.Mol.Biol., 319, 2002
1SLX
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BU of 1slx by Molmil
RAT ANIONIC N143H, E151H TRYPSIN COMPLEXED TO A86H ECOTIN; ZINC-BOUND
Descriptor: ACETATE ION, ANIONIC TRYPSIN, CALCIUM ION, ...
Authors:Brinen, L.S, Fletterick, R.J.
Deposit date:1996-02-07
Release date:1996-07-11
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:X-ray structures of a designed binding site in trypsin show metal-dependent geometry.
Biochemistry, 35, 1996
1P6B
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BU of 1p6b by Molmil
X-ray structure of phosphotriesterase, triple mutant H254G/H257W/L303T
Descriptor: DIETHYL 4-METHYLBENZYLPHOSPHONATE, ETHYL DIHYDROGEN PHOSPHATE, Parathion hydrolase, ...
Authors:Hill, C.M, Li, W, Thoden, J.B, Holden, H.M, Raushel, F.M.
Deposit date:2003-04-29
Release date:2003-09-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Enhanced degradation of chemical warfare agents through molecular engineering of the phosphotriesterase active site.
J.Am.Chem.Soc., 125, 2003
3OHG
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BU of 3ohg by Molmil
Crystal structure of a protein with unknown function from DUF2233 family (BACOVA_00430) from Bacteroides ovatus at 1.80 A resolution
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, SULFATE ION, ...
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2010-08-17
Release date:2010-09-08
Last modified:2023-02-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure and function of the DUF2233 domain in bacteria and in the human mannose 6-phosphate uncovering enzyme.
J.Biol.Chem., 288, 2013
1SLW
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BU of 1slw by Molmil
RAT ANIONIC N143H, E151H TRYPSIN COMPLEXED TO A86H ECOTIN; NICKEL-BOUND
Descriptor: ACETATE ION, ANIONIC TRYPSIN, CALCIUM ION, ...
Authors:Brinen, L.S, Fletterick, R.J.
Deposit date:1996-02-07
Release date:1996-07-11
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray structures of a designed binding site in trypsin show metal-dependent geometry.
Biochemistry, 35, 1996
1NCJ
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BU of 1ncj by Molmil
N-CADHERIN, TWO-DOMAIN FRAGMENT
Descriptor: CALCIUM ION, PROTEIN (N-CADHERIN), URANYL (VI) ION
Authors:Tamura, K, Shan, W.-S, Hendrickson, W.A, Colman, D.R, Shapiro, L.
Deposit date:1999-02-02
Release date:1999-03-18
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Structure-function analysis of cell adhesion by neural (N-) cadherin.
Neuron, 20, 1998

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