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2AIA
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BU of 2aia by Molmil
S.pneumoniae PDF complexed with SB-543668
Descriptor: 2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE, NICKEL (II) ION, Peptide deformylase, ...
Authors:Smith, K.J, Petit, C.M, Aubart, K, Smyth, M, McManus, E, Jones, J, Fosberry, A, Lewis, C, Lonetto, M, Christensen, S.B.
Deposit date:2005-07-29
Release date:2005-09-06
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Variation and inhibitor binding in polypeptide deformylase from four different bacterial species.
Protein Sci., 12, 2003
1VZO
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BU of 1vzo by Molmil
The structure of the N-terminal kinase domain of MSK1 reveals a novel autoinhibitory conformation for a dual kinase protein
Descriptor: BETA-MERCAPTOETHANOL, RIBOSOMAL PROTEIN S6 KINASE ALPHA 5, SULFATE ION
Authors:Smith, K.J, Carter, P.S, Bridges, A, Horrocks, P, Lewis, C, Pettman, G, Clarke, A, Brown, M, Hughes, J, Wilkinson, M, Bax, B, Reith, A.
Deposit date:2004-05-21
Release date:2004-06-11
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The Structure of Msk1 Reveals a Novel Autoinhibitory Conformation for a Dual Kinase Protein
Structure, 12, 2004
1A1O
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MHC CLASS I MOLECULE B*5301 COMPLEXED WITH PEPTIDE LS6 (KPIVQYDNF) FROM THE MALARIA PARASITE P. FALCIPARUM
Descriptor: Beta-2-microglobulin, HLA class I histocompatibility antigen, BW-53 B*5301 alpha chain, ...
Authors:Smith, K.J, Reid, S.W, Harlos, K, Mcmichael, A.J, Stuart, D.I, Bell, J.I, Jones, E.Y.
Deposit date:1997-12-11
Release date:1998-04-08
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Bound water structure and polymorphic amino acids act together to allow the binding of different peptides to MHC class I HLA-B53.
Immunity, 4, 1996
1A1N
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BU of 1a1n by Molmil
MHC CLASS I MOLECULE B*3501 COMPLEXED WITH PEPTIDE VPLRPMTY FROM THE NEF PROTEIN (75-82) OF HIV1
Descriptor: Beta-2-microglobulin, HLA class I histocompatibility antigen, BW-53 B*5301 alpha chain, ...
Authors:Smith, K.J, Reid, S.W, Stuart, D.I, Mcmichael, A.J, Jones, E.Y, Bell, J.I.
Deposit date:1997-12-11
Release date:1998-04-08
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:An altered position of the alpha 2 helix of MHC class I is revealed by the crystal structure of HLA-B*3501.
Immunity, 4, 1996
1A1M
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BU of 1a1m by Molmil
MHC CLASS I MOLECULE B*5301 COMPLEXED WITH PEPTIDE TPYDINQML FROM GAG PROTEIN OF HIV2
Descriptor: Beta-2-microglobulin, HLA class I histocompatibility antigen, BW-53 B*5301 alpha chain, ...
Authors:Smith, K.J, Reid, S.W, Harlos, K, Mcmichael, A.J, Stuart, D.I, Bell, J.I, Jones, E.Y.
Deposit date:1997-12-11
Release date:1998-04-08
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Bound water structure and polymorphic amino acids act together to allow the binding of different peptides to MHC class I HLA-B53.
Immunity, 4, 1996
1BX2
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BU of 1bx2 by Molmil
CRYSTAL STRUCTURE OF HLA-DR2 (DRA*0101,DRB1*1501) COMPLEXED WITH A PEPTIDE FROM HUMAN MYELIN BASIC PROTEIN
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEIN (HLA-DR2)
Authors:Smith, K.J, Pyrdol, J, Gauthier, L, Wiley, D.C, Wucherpfennig, K.
Deposit date:1998-10-12
Release date:1998-10-21
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of HLA-DR2 (DRA*0101, DRB1*1501) complexed with a peptide from human myelin basic protein.
J.Exp.Med., 188, 1998
1LOI
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BU of 1loi by Molmil
N-TERMINAL SPLICE REGION OF RAT C-AMP PHOSPHODIESTERASE, NMR, 7 STRUCTURES
Descriptor: CYCLIC 3',5'-AMP SPECIFIC PHOSPHODIESTERASE RD1
Authors:Smith, K.J, Scotland, G, Beattie, J, Trayer, I.P, Houslay, M.D.
Deposit date:1996-05-21
Release date:1997-05-15
Last modified:2022-02-23
Method:SOLUTION NMR
Cite:Determination of the structure of the N-terminal splice region of the cyclic AMP-specific phosphodiesterase RD1 (RNPDE4A1) by 1H NMR and identification of the membrane association domain using chimeric constructs.
J.Biol.Chem., 271, 1996
2AIE
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S.pneumoniae polypeptide deformylase complexed with SB-505684
Descriptor: HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE, NICKEL (II) ION, Peptide deformylase, ...
Authors:Smith, K.J, Petit, C.M, Aubart, K, Smyth, M, McManus, E, Jones, J, Fosberry, A, Lewis, C, Lonetto, M, Christensen, S.B.
Deposit date:2005-07-29
Release date:2005-09-06
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Variation and inhibitor binding in polypeptide deformylase from four different bacterial species
Protein Sci., 12, 2003
2AI8
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E.coli Polypeptide Deformylase complexed with SB-485343
Descriptor: NICKEL (II) ION, Peptide deformylase, [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL
Authors:Smith, K.J, Petit, C.M, Aubart, K, Smyth, M, McManus, E, Jones, J, Fosberry, A, Lewis, C, Lonetto, M, Christensen, S.B.
Deposit date:2005-07-29
Release date:2005-09-06
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Variation and inhibitor binding in polypeptide deformylase from four different bacterial species.
Protein Sci., 12, 2003
2AI7
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S.pneumoniae Polypeptide Deformylase complexed with SB-485345
Descriptor: NICKEL (II) ION, Peptide deformylase, SULFATE ION, ...
Authors:Smith, K.J, Petit, C.M, Aubart, K, Smyth, M, McManus, E, Jones, J, Fosberry, A, Lewis, C, Lonetto, M, Christensen, S.B.
Deposit date:2005-07-29
Release date:2005-09-06
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Variation and inhibitor binding in polypeptide deformylase from four different bacterial species
Protein Sci., 12, 2003
2AI9
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S.aureus Polypeptide Deformylase
Descriptor: NICKEL (II) ION, Peptide deformylase, SULFATE ION
Authors:Smith, K.J, Petit, C.M, Aubart, K, Smyth, M, McManus, E, Jones, J, Fosberry, A, Lewis, C, Lonetto, M, Christensen, S.B.
Deposit date:2005-07-29
Release date:2005-09-06
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural Variation and inhibitor binding in polypeptide deformylase from four different bacterial species.
Protein Sci., 12, 2003
1E9K
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BU of 1e9k by Molmil
The structure of the RACK1 interaction sites located within the unique N-terminal region of the cAMP-specific phosphodiesterase, PDE4D5.
Descriptor: cAMP-specific 3',5'-cyclic phosphodiesterase 4D
Authors:Bolger, G.B, Smith, K.J, McCahill, A, Hyde, E.I, Steele, M.R, Houslay, M.D.
Deposit date:2000-10-20
Release date:2001-10-18
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:1H NMR structural and functional characterisation of a cAMP-specific phosphodiesterase-4D5 (PDE4D5) N-terminal region peptide that disrupts PDE4D5 interaction with the signalling scaffold proteins, beta-arrestin and RACK1.
Cell. Signal., 19, 2007
2XHD
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BU of 2xhd by Molmil
Crystal structure of N-((2S)-5-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H- inden-2-yl)-2-propanesulfonamide in complex with the ligand binding domain of the human GluA2 receptor
Descriptor: GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2-YL]-2-PROPANESULFONAMIDE, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Andreotti, D, Ballantine, S, Bax, B.D, Harris, A.J, Harker, A.J, Lund, J, Melarange, R, Mingardi, A, Mookherjee, C, Mosley, J, Neve, M, Oliosi, B, Profeta, R, Smith, K.J, Smith, P.W, Spada, S, Thewlis, K.M, Yusaf, S.P.
Deposit date:2010-06-14
Release date:2010-07-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of N-[(2S)-5-(6-Fluoro-3-Pyridinyl)-2,3-Dihydro-1H-Inden-2-Yl]-2-Propanesulfonamide, a Novel Clinical Ampa Receptor Positive Modulator.
J.Med.Chem., 53, 2010
2XFK
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BU of 2xfk by Molmil
Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide
Descriptor: BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE
Authors:Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
Deposit date:2010-05-24
Release date:2010-07-07
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
2XFJ
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BU of 2xfj by Molmil
Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide
Descriptor: BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
Deposit date:2010-05-24
Release date:2010-07-07
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
2XFI
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Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino)benzamide
Descriptor: BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE
Authors:Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
Deposit date:2010-05-24
Release date:2010-07-07
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
2XXI
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Crystal structure of 1-((4-(3-(trifluoromethyl)-6,7-dihydropyrano(4,3- c(pyrazol-1(4H)-yl)phenyl)methyl)-2-pyrrolidinone in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 1.6A resolution.
Descriptor: 1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRAZOL-1(4H)-YL]PHENYL}METHYL)-2-PYRROLIDINONE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-10
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XX7
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Crystal structure of 1-(4-(1-pyrrolidinylcarbonyl)phenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution.
Descriptor: 1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-09
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XXH
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Crystal structure of 1-(4-(2-oxo-2-(1-pyrrolidinyl)ethyl)phenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 1.5A resolution.
Descriptor: 1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-10
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XX9
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Crystal structure of 1-((2-fluoro-4-(3-(trifluoromethyl)-4,5,6,7- tetrahydro-1H-indazol-1-yl)phenyl)methyl)-2-pyrrolidinone in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution.
Descriptor: GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-09
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
3SW8
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BU of 3sw8 by Molmil
Strep Peptide Deformylase with a time dependent dichlorobenzamide-reverse hydroxamic acid
Descriptor: 2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide, NICKEL (II) ION, Peptide deformylase 3, ...
Authors:Campobasso, N, Smith, K.J.
Deposit date:2011-07-13
Release date:2011-07-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.702 Å)
Cite:Understanding the origins of time-dependent inhibition by polypeptide deformylase inhibitors.
Biochemistry, 50, 2011
6NZN
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BU of 6nzn by Molmil
Dimer-of-dimer amyloid fibril structure of glucagon
Descriptor: Glucagon
Authors:Gelenter, M.D, Smith, K.J, Liao, S.Y, Mandala, V.S, Dregni, A.J, Lamm, M.S, Tian, Y, Wei, X, Pochan, D.J, Tucker, T.J, Su, Y, Hong, M.
Deposit date:2019-02-14
Release date:2019-06-05
Last modified:2024-05-15
Method:SOLID-STATE NMR
Cite:The peptide hormone glucagon forms amyloid fibrils with two coexisting beta-strand conformations.
Nat.Struct.Mol.Biol., 26, 2019
4BF2
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BU of 4bf2 by Molmil
Crystal Structures of Ask1-inhibitor Complexes
Descriptor: ACETATE ION, GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, ...
Authors:Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J.
Deposit date:2013-03-13
Release date:2013-07-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
4BID
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Crystal Structures of Ask1-inhibitor Complexes
Descriptor: 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine, ACETATE ION, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5
Authors:Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J.
Deposit date:2013-04-10
Release date:2013-07-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
4BIE
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Crystal Structures of Ask1-inhibitor Complexes
Descriptor: GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide
Authors:Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J.
Deposit date:2013-04-10
Release date:2013-07-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013

 

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