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8HVP
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BU of 8hvp by Molmil
STRUCTURE AT 2.5-ANGSTROMS RESOLUTION OF CHEMICALLY SYNTHESIZED HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE COMPLEXED WITH A HYDROXYETHYLENE*-BASED INHIBITOR
Descriptor: HIV-1 PROTEASE, INHIBITOR VAL-SER-GLN-ASN-LEU-PSI(CH(OH)-CH2)-VAL-ILE-VAL (U-85548E)
Authors:Jaskolski, M, Miller, M, Tomasselli, A.G, Sawyer, T.K, Staples, D.G, Heinrikson, R.L, Schneider, J, Kent, S.B.H, Wlodawer, A.
Deposit date:1990-10-26
Release date:1993-10-31
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure at 2.5-A resolution of chemically synthesized human immunodeficiency virus type 1 protease complexed with a hydroxyethylene-based inhibitor.
Biochemistry, 30, 1991
1PPA
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BU of 1ppa by Molmil
THE CRYSTAL STRUCTURE OF A LYSINE 49 PHOSPHOLIPASE A2 FROM THE VENOM OF THE COTTONMOUTH SNAKE AT 2.0 ANGSTROMS RESOLUTION
Descriptor: ANILINE, PHOSPHOLIPASE A2
Authors:Holland, D.R, Clancy, L.L, Muchmore, S.W, Rydel, T.J, Einspahr, H.M, Finzel, B.C, Heinrikson, R.L, Watenpaugh, K.D.
Deposit date:1991-10-29
Release date:1994-01-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:The crystal structure of a lysine 49 phospholipase A2 from the venom of the cottonmouth snake at 2.0-A resolution.
J.Biol.Chem., 265, 1990
1BHQ
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MAC-1 I DOMAIN CADMIUM COMPLEX
Descriptor: ACETYL GROUP, CADMIUM ION, CD11B
Authors:Baldwin, E.T.
Deposit date:1998-06-10
Release date:1998-11-04
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Cation binding to the integrin CD11b I domain and activation model assessment
Structure, 6, 1998
1BHO
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BU of 1bho by Molmil
MAC-1 I DOMAIN MAGNESIUM COMPLEX
Descriptor: CD11B, MAGNESIUM ION
Authors:Baldwin, E.T.
Deposit date:1998-06-10
Release date:1998-11-04
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Cation binding to the integrin CD11b I domain and activation model assessment
Structure, 6, 1998
7HVP
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BU of 7hvp by Molmil
X-RAY CRYSTALLOGRAPHIC STRUCTURE OF A COMPLEX BETWEEN A SYNTHETIC PROTEASE OF HUMAN IMMUNODEFICIENCY VIRUS 1 AND A SUBSTRATE-BASED HYDROXYETHYLAMINE INHIBITOR
Descriptor: HIV-1 PROTEASE, INHIBITOR ACE-SER-LEU-ASN-PHE-PSI(CH(OH)-CH2N)-PRO-ILE VME (JG-365)
Authors:Swain, A.L, Miller, M.M, Green, J, Rich, D.H, Schneider, J, Kent, S.B.H, Wlodawer, A.
Deposit date:1990-09-13
Release date:1993-07-15
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:X-ray crystallographic structure of a complex between a synthetic protease of human immunodeficiency virus 1 and a substrate-based hydroxyethylamine inhibitor.
Proc.Natl.Acad.Sci.USA, 87, 1990
3KJF
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BU of 3kjf by Molmil
Caspase 3 Bound to a covalent inhibitor
Descriptor: (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-3
Authors:Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G.
Deposit date:2009-11-03
Release date:2010-08-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
3KJN
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Caspase 8 bound to a covalent inhibitor
Descriptor: (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Caspase-8
Authors:Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G.
Deposit date:2009-11-03
Release date:2010-08-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
3KJQ
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BU of 3kjq by Molmil
Caspase 8 with covalent inhibitor
Descriptor: (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-8
Authors:Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G.
Deposit date:2009-11-03
Release date:2010-08-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
1IDN
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BU of 1idn by Molmil
MAC-1 I DOMAIN METAL FREE
Descriptor: CD11B
Authors:Baldwin, E.T.
Deposit date:1998-06-10
Release date:1998-11-04
Last modified:2019-07-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Cation binding to the integrin CD11b I domain and activation model assessment
Structure, 6, 1998
1QTN
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BU of 1qtn by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE TETRAPEPTIDE INHIBITOR ACE-IETD-ALDEHYDE
Descriptor: ACETYL-ILE-GLU-THR-ASP-ALDEHYDE, CASPASE-8, DITHIANE DIOL
Authors:Watt, W, Watenpaugh, K.D.
Deposit date:1999-06-28
Release date:2000-09-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:The atomic-resolution structure of human caspase-8, a key activator of apoptosis.
Structure Fold.Des., 7, 1999
2ORA
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BU of 2ora by Molmil
RHODANESE (THIOSULFATE: CYANIDE SULFURTRANSFERASE)
Descriptor: OXIDIZED RHODANESE
Authors:Gliubich, F, Gazerro, M, Zanotti, G, Delbono, S, Berni, R.
Deposit date:1996-02-22
Release date:1996-08-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Active site structural features for chemically modified forms of rhodanese.
J.Biol.Chem., 271, 1996
1VIB
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BU of 1vib by Molmil
NMR SOLUTION STRUCTURE OF THE NEUROTOXIN B-IV, 20 STRUCTURES
Descriptor: NEUROTOXIN B-IV
Authors:Barnham, K.J, Dyke, T.R, Kem, W.R, Norton, R.S.
Deposit date:1996-11-25
Release date:1997-05-15
Last modified:2017-11-29
Method:SOLUTION NMR
Cite:Structure of neurotoxin B-IV from the marine worm Cerebratulus lacteus: a helical hairpin cross-linked by disulphide bonding.
J.Mol.Biol., 268, 1997
1HIV
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BU of 1hiv by Molmil
CRYSTAL STRUCTURE OF A COMPLEX OF HIV-1 PROTEASE WITH A DIHYDROETHYLENE-CONTAINING INHIBITOR: COMPARISONS WITH MOLECULAR MODELING
Descriptor: 4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphthalen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-ium, HIV-1 PROTEASE
Authors:Thanki, N, Wlodawer, A.
Deposit date:1992-02-12
Release date:1993-10-31
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of a complex of HIV-1 protease with a dihydroxyethylene-containing inhibitor: comparisons with molecular modeling.
Protein Sci., 1, 1992
1I1B
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BU of 1i1b by Molmil
CRYSTAL STRUCTURE OF RECOMBINANT HUMAN INTERLEUKIN-1BETA AT 2.0 ANGSTROMS RESOLUTION
Descriptor: INTERLEUKIN-1 BETA
Authors:Finzel, B.C, Watenpaugh, K.D, Einspahr, H.M.
Deposit date:1989-12-05
Release date:1990-01-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of recombinant human interleukin-1 beta at 2.0 A resolution.
J.Mol.Biol., 209, 1989
1IVP
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BU of 1ivp by Molmil
THE CRYSTALLOGRAPHIC STRUCTURE OF THE PROTEASE FROM HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 WITH TWO SYNTHETIC PEPTIDIC TRANSITION STATE ANALOG INHIBITORS
Descriptor: 4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmethyl)carba moyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphthalen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-ium, HIV-2 PROTEASE
Authors:Mulichak, A.M, Watenpaugh, K.D.
Deposit date:1993-03-18
Release date:1993-07-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The crystallographic structure of the protease from human immunodeficiency virus type 2 with two synthetic peptidic transition state analog inhibitors.
J.Biol.Chem., 268, 1993
1IVQ
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BU of 1ivq by Molmil
THE CRYSTALLOGRAPHIC STRUCTURE OF THE PROTEASE FROM HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 WITH TWO SYNTHETIC PEPTIDIC TRANSITION STATE ANALOG INHIBITORS
Descriptor: HIV-2 PROTEASE, N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylpropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinolin-2-ylcar bonyl)-L-aspartamide
Authors:Mulichak, A.M, Watenpaugh, K.D.
Deposit date:1993-03-18
Release date:1993-07-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The crystallographic structure of the protease from human immunodeficiency virus type 2 with two synthetic peptidic transition state analog inhibitors.
J.Biol.Chem., 268, 1993
1F9E
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BU of 1f9e by Molmil
CASPASE-8 SPECIFICITY PROBED AT SUBSITE S4: CRYSTAL STRUCTURE OF THE CASPASE-8-Z-DEVD-CHO
Descriptor: (PHQ)DEVD, CASPASE-8 ALPHA CHAIN, CASPASE-8 BETA CHAIN
Authors:Blanchard, H, Donepudi, M, Tschopp, M, Kodandapani, L, Wu, J.C, Grutter, M.G.
Deposit date:2000-07-10
Release date:2001-07-10
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Caspase-8 specificity probed at subsite S(4): crystal structure of the caspase-8-Z-DEVD-cho complex.
J.Mol.Biol., 302, 2000
4FM7
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BU of 4fm7 by Molmil
Crystal Structure of BACE with Compound 14g
Descriptor: 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol, Beta-secretase 1, ZINC ION
Authors:Vajdos, F.F, Varghese, A.H.
Deposit date:2012-06-15
Release date:2012-10-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012
4FM8
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Crystal Structure of BACE with Compound 12a
Descriptor: (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide, 1,2-ETHANEDIOL, Beta-secretase 1, ...
Authors:Vajdos, F.F, Varghese, A.H.
Deposit date:2012-06-15
Release date:2012-10-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012
1GNM
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BU of 1gnm by Molmil
HIV-1 PROTEASE MUTANT WITH VAL 82 REPLACED BY ASP (V82D) COMPLEXED WITH U89360E (INHIBITOR)
Descriptor: HIV-1 PROTEASE, N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE
Authors:Hong, L, Treharne, A, Hartsuck, J.A, Foundling, S, Tang, J.
Deposit date:1996-05-04
Release date:1996-11-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structures of complexes of a peptidic inhibitor with wild-type and two mutant HIV-1 proteases.
Biochemistry, 35, 1996
1GNN
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HIV-1 PROTEASE MUTANT WITH VAL 82 REPLACED BY ASN (V82N) COMPLEXED WITH U89360E (INHIBITOR)
Descriptor: HIV-1 PROTEASE, N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE
Authors:Hong, L, Treharne, A, Hartsuck, J.A, Foundling, S, Tang, J.
Deposit date:1996-05-04
Release date:1996-11-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structures of complexes of a peptidic inhibitor with wild-type and two mutant HIV-1 proteases.
Biochemistry, 35, 1996
1GNO
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HIV-1 PROTEASE (WILD TYPE) COMPLEXED WITH U89360E (INHIBITOR)
Descriptor: HIV-1 PROTEASE, N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE
Authors:Hong, L, Treharne, A, Hartsuck, J.A, Foundling, S, Tang, J.
Deposit date:1996-05-04
Release date:1996-11-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structures of complexes of a peptidic inhibitor with wild-type and two mutant HIV-1 proteases.
Biochemistry, 35, 1996
2HPF
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BU of 2hpf by Molmil
COMPARISON OF THE STRUCTURES OF HIV-2 PROTEASE COMPLEXES IN THREE CRYSTAL SPACE GROUPS WITH AN HIV-1 PROTEASE COMPLEX STRUCTURE
Descriptor: HIV-2 PROTEASE, UNIDENTIFIED PEPTIDE FRAGMENT
Authors:Mulichak, A.M, Watenpaugh, K.D.
Deposit date:1994-09-21
Release date:1994-10-15
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:Comparison of the Structures of HIV-2 Protease Complexes in Three Crystal Space Groups with an HIV-1 Protease Complex Structure
To be Published
2HPE
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BU of 2hpe by Molmil
COMPARISON OF THE STRUCTURES OF HIV-2 PROTEASE COMPLEXES IN THREE CRYSTAL SPACE GROUPS WITH AN HIV-1 PROTEASE COMPLEX STRUCTURE
Descriptor: HIV-2 PROTEASE, UNIDENTIFIED PEPTIDE FRAGMENT
Authors:Mulichak, A.M, Watenpaugh, K.D.
Deposit date:1994-09-21
Release date:1994-10-15
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Comparison of the Structures of HIV-2 Protease Complexes in Three Crystal Space Groups with an HIV-1 Protease Complex Structure
To be Published
2IRT
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BU of 2irt by Molmil
INITIAL CRYSTALLOGRAPHIC ANALYSES OF A RECOMBINANT INTERLEUKIN-1 RECEPTOR ANTAGONIST PROTEIN
Descriptor: INTERLEUKIN-1 RECEPTOR ANTAGONIST
Authors:Finzel, B.C, Clancy, L.L, Einspahr, H.M.
Deposit date:1994-07-13
Release date:1994-10-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Initial crystallographic analysis of a recombinant human interleukin-1 receptor antagonist protein.
Acta Crystallogr.,Sect.D, 50, 1994

 

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