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PDB: 242842 results Info pages Status search Chemie search BIRD

Crystal Structure of rat Autotaxin in complex with 2-[(R)-2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfinyl]-1,3-thiazole-5-sulfonamide, i.e. SMILES C1(=NC=C(S(=O)(=O)N)S1)[S@](=O)CC[C@H]1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2CN2N=NC(=N2)C)CC1 with IC50=0.00230987 microM
Descriptor:	2-{(R)-2-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfinyl}-1,3-thiazole-5-sulfonamide, ACETATE ION, CALCIUM ION, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (1.68 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

7G32

Crystal Structure of rat Autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(4-sulfamoylpiperidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. SMILES FC(Oc1ccc(cc1)COC(=O)N1C[C@H]2[C@H](C1)CN(C2)C(=O)N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 microM
Descriptor:	ACETATE ION, CALCIUM ION, CHLORIDE ION, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (1.88 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

4HAX

Crystal structure of CRM1 inhibitor Ratjadone A in complex with CRM1(K579A)-Ran-RanBP1
Descriptor:	1,2-ETHANEDIOL, CHLORIDE ION, Exportin-1, ...
Authors:	Sun, Q, Chook, Y.M.
Deposit date:	2012-09-27
Release date:	2013-01-09
Last modified:	2024-10-30
Method:	X-RAY DIFFRACTION (2.28 Å)
Cite:	Nuclear export inhibition through covalent conjugation and hydrolysis of Leptomycin B by CRM1. Proc.Natl.Acad.Sci.USA, 110, 2013

7G47

Crystal Structure of rat Autotaxin in complex with 3-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
Descriptor:	(5M)-5-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one, CALCIUM ION, CHLORIDE ION, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Richter, H, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (1.94 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

3SGG

Crystal structure of a putative hydrolase (BT_2193) from Bacteroides thetaiotaomicron VPI-5482 at 1.25 A resolution
Descriptor:	GLYCEROL, Hypothetical hydrolase
Authors:	Joint Center for Structural Genomics (JCSG)
Deposit date:	2011-06-14
Release date:	2011-06-29
Last modified:	2024-11-20
Method:	X-RAY DIFFRACTION (1.25 Å)
Cite:	Crystal structure of a Hypothetical hydrolase (BT_2193) from Bacteroides thetaiotaomicron VPI-5482 at 1.25 A resolution To be published

7G4D

Crystal Structure of rat Autotaxin in complex with rac-(E)-1-[rac-(1R,2S,6R,7S)-9-(1H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one, i.e. SMILES N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)c1ccc2c(c1)N=NN2)C(=O)/C=C/c1ccc(cc1)OC(F)(F)F with IC50=0.00827722 microM
Descriptor:	(2E)-1-[(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one, CALCIUM ION, CHLORIDE ION, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (2.18 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

7G4M

Crystal Structure of rat Autotaxin in complex with N-benzyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)-N-phenylacetamide
Descriptor:	CALCIUM ION, CHLORIDE ION, Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Richter, H, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (2.08 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

7G3V

Crystal Structure of rat Autotaxin in complex with 5-tert-butyl-2-chloro-4-[[5-(6-methoxypyrimidin-4-yl)-1-methylimidazol-2-yl]methoxy]benzonitrile, i.e. SMILES c1c(c(cc(c1C(C)(C)C)OCC1=NC=C(N1C)c1cc(ncn1)OC)Cl)C#N with IC50=0.0417382 microM
Descriptor:	5-tert-butyl-2-chloro-4-{[(5M)-5-(6-methoxypyrimidin-4-yl)-1-methyl-1H-imidazol-2-yl]methoxy}benzonitrile, ACETATE ION, CALCIUM ION, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Green, L, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (1.74 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

7G3T

Crystal Structure of rat Autotaxin in complex with (2S)-6-chloro-2-[[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile, i.e. SMILES C1c2cc(cc(C#N)c2C[C@H]1Nc1ncc(cn1)C(=O)N1C2(COC2)CC1)Cl with IC50=0.00758135 microM
Descriptor:	(2R)-6-chloro-2-{[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile, ACETATE ION, CALCIUM ION, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Pinard, E, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (1.33 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

7G4V

Crystal Structure of rat Autotaxin in complex with N-(4-imidazol-1-ylbutyl)-N-[[6-(4-propan-2-ylanilino)pyridin-3-yl]methyl]acetamide, i.e. SMILES c1(CN(CCCCN2C=CN=C2)C(=O)C)ccc(nc1)Nc1ccc(cc1)C(C)C with IC50=0.0468706 microM
Descriptor:	CALCIUM ION, CHLORIDE ION, Isoform 2 of Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Tilley-Jefferson, W, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (1.84 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

7G4Y

Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2S,6R,7S)-9-[4-propan-2-yloxy-7-(trifluoromethyl)quinoline-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone, i.e. SMILES N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)c1ccc2c(c1)N=NN2)C(=O)c1nc2c(c(c1)OC(C)C)ccc(c2)C(F)(F)F with IC50=0.0197138 microM
Descriptor:	ACETATE ION, CALCIUM ION, CHLORIDE ION, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (1.88 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

7G53

Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2S,6R,7S)-9-[4-(2-methoxyethoxy)quinoline-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone, i.e. SMILES N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)c1ccc2c(c1)N=NN2)C(=O)c1nc2c(c(c1)OCCOC)cccc2 with IC50=0.223388 microM
Descriptor:	ACETATE ION, CALCIUM ION, CHLORIDE ION, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (1.73 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

3UU1

Anthranilate phosphoribosyltransferase (trpD) from Mycobacterium tuberculosis (complex with inhibitor ACS142)
Descriptor:	1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, 2-amino-3,5-dimethylbenzoic acid, Anthranilate phosphoribosyltransferase, ...
Authors:	Castell, A, Short, F.L, Lott, J.S.
Deposit date:	2011-11-27
Release date:	2012-12-12
Last modified:	2023-09-13
Method:	X-RAY DIFFRACTION (1.82 Å)
Cite:	The Substrate Capture Mechanism of Mycobacterium tuberculosis Anthranilate Phosphoribosyltransferase Provides a Mode for Inhibition. Biochemistry, 52, 2013

1UWU

Structure of beta-glycosidase from Sulfolobus solfataricus in complex with D-glucohydroximo-1,5-lactam
Descriptor:	(2S,3S,4R,5R)-6-(HYDROXYAMINO)-2-(HYDROXYMETHYL)-2,3,4,5-TETRAHYDROPYRIDINE-3,4,5-TRIOL, ACETATE ION, BETA-GALACTOSIDASE
Authors:	Gloster, T.M, Roberts, S, Ducros, V.M.-A, Perugino, G, Rossi, M, Hoos, R, Moracci, M, Vasella, A, Davies, G.J.
Deposit date:	2004-02-11
Release date:	2004-05-20
Last modified:	2023-12-13
Method:	X-RAY DIFFRACTION (1.95 Å)
Cite:	Structural studies of the beta-glycosidase from Sulfolobus solfataricus in complex with covalently and noncovalently bound inhibitors. Biochemistry, 43, 2004

7G4C

Crystal Structure of rat Autotaxin in complex with 1H-benzotriazol-5-yl-[rac-(1R,2R,6S,7S)-9-(1-ethyl-4-propan-2-yloxyindole-6-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone, i.e. SMILES N1(C[C@H]2[C@@H](C1)[C@H]1[C@@H]2CN(C1)C(=O)c1ccc2c(c1)N=NN2)C(=O)c1cc2c(c(c1)OC(C)C)C=CN2CC with IC50=0.0412147 microM
Descriptor:	2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (1.64 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

7G2F

Crystal Structure of rat Autotaxin in complex with 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]sulfonylbenzenesulfonamide, i.e. SMILES FC(c1cc(c(CCC(=O)N2CCN(CC2)S(=O)(=O)c2ccc(S(=O)(=O)N)cc2)cc1)CN1N=NC(=N1)C)(F)F with IC50=0.0525995 microM
Descriptor:	4-[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazine-1-sulfonyl]benzene-1-sulfonamide, ACETATE ION, CALCIUM ION, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (2.32 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

7G4X

Crystal Structure of rat Autotaxin in complex with N'-(4-butylphenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide, i.e. SMILES S(=O)(=O)(N1CCN(CC1)CCNC(=O)C(=O)Nc1ccc(cc1)CCCC)c1ccc(cc1)C with IC50=0.0469096 microM
Descriptor:	ACETATE ION, CALCIUM ION, CHLORIDE ION, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Canesso, R, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

7G3I

Crystal Structure of rat Autotaxin in complex with (6-methylsulfonyl-1,6-diazaspiro[3.3]heptan-1-yl)-[2-[[3-propan-2-yl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone, i.e. SMILES CC(C)c1cc(cc(c1)OC(F)(F)F)CNc1ncc(cn1)C(=O)N1CCC21CN(C2)S(=O)(=O)C with IC50=0.018213 microM
Descriptor:	ACETATE ION, CALCIUM ION, CHLORIDE ION, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Pinard, E, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (1.84 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

7G3N

Crystal Structure of rat Autotaxin in complex with [2-[[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl)methanone, i.e. SMILES CC1(O)CC2(CCN2C(=O)c3cnc(N[C@@H]4Cc5ccc(Cl)cc5C4)nc3)C1 with IC50=0.0155951 microM
Descriptor:	(2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)[(4s,6S)-6-hydroxy-6-methyl-1-azaspiro[3.3]heptan-1-yl]methanone, ACETATE ION, CALCIUM ION, ...
Authors:	Stihle, M, Benz, J, Hunziker, D, Pinard, E, Rudolph, M.G.
Deposit date:	2023-06-05
Release date:	2024-12-18
Method:	X-RAY DIFFRACTION (1.72 Å)
Cite:	Crystal Structure of a rat Autotaxin complex To be published

1HPJ

SOLUTION NMR STRUCTURE OF THE HUMAN PLASMINOGEN KRINGLE 1 DOMAIN COMPLEXED WITH 6-AMINOHEXANOIC ACID AT PH 5.3, 310K, DERIVED FROM RANDOMLY GENERATED STRUCTURES USING SIMULATED ANNEALING, 12 STRUCTURES
Descriptor:	PLASMINOGEN
Authors:	Rejante, M, Llinas, M.
Deposit date:	1996-08-14
Release date:	1997-03-12
Last modified:	2024-10-30
Method:	SOLUTION NMR
Cite:	Solution structure of the epsilon-aminohexanoic acid complex of human plasminogen kringle 1. Eur.J.Biochem., 221, 1994

4M7H

Crystal structure of tetrameric fibrinogen-like recognition domain of FIBCD1
Descriptor:	2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, CALCIUM ION, ...
Authors:	Shrive, A.K, Greenhough, T.J, Holmskov, U.
Deposit date:	2013-08-12
Release date:	2013-12-11
Last modified:	2024-11-20
Method:	X-RAY DIFFRACTION (2 Å)
Cite:	Crystal Structure of the Tetrameric Fibrinogen-like Recognition Domain of Fibrinogen C Domain Containing 1 (FIBCD1) Protein. J.Biol.Chem., 289, 2014

5VTZ

Crystal structure of the A/Hong Kong/1/1968 (H3N2) influenza virus hemagglutinin G225Q/L226A mutant apo form
Descriptor:	2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ...
Authors:	Wu, N.C, Wilson, I.A.
Deposit date:	2017-05-18
Release date:	2017-06-28
Last modified:	2024-10-16
Method:	X-RAY DIFFRACTION (2.15 Å)
Cite:	Diversity of Functionally Permissive Sequences in the Receptor-Binding Site of Influenza Hemagglutinin. Cell Host Microbe, 21, 2017

1AMU

PHENYLALANINE ACTIVATING DOMAIN OF GRAMICIDIN SYNTHETASE 1 IN A COMPLEX WITH AMP AND PHENYLALANINE
Descriptor:	ADENOSINE MONOPHOSPHATE, GRAMICIDIN SYNTHETASE 1, MAGNESIUM ION, ...
Authors:	Conti, E, Stachelhaus, T, Marahiel, M.A, Brick, P.
Deposit date:	1997-06-18
Release date:	1998-07-01
Last modified:	2024-02-07
Method:	X-RAY DIFFRACTION (1.9 Å)
Cite:	Structural basis for the activation of phenylalanine in the non-ribosomal biosynthesis of gramicidin S. EMBO J., 16, 1997

5S9R

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMS-986158, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
Descriptor:	1,2-ETHANEDIOL, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4, ...
Authors:	Sheriff, S.
Deposit date:	2021-04-01
Release date:	2021-09-29
Last modified:	2024-05-22
Method:	X-RAY DIFFRACTION (1.85 Å)
Cite:	Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design. J.Med.Chem., 64, 2021

1O5R

Crystal structure of adenosine deaminase complexed with a potent inhibitor
Descriptor:	1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1-YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION
Authors:	Kinoshita, T.
Deposit date:	2003-10-05
Release date:	2004-09-21
Last modified:	2023-12-27
Method:	X-RAY DIFFRACTION (2.35 Å)
Cite:	Structure-based design, synthesis, and structure-activity relationship studies of novel non-nucleoside adenosine deaminase inhibitors J.Med.Chem., 47, 2004

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Total results:	242842
Displayed results:	25
Sorted by:	Hit score (from highest)
Query:	{{{1}}}