2NSE
 
 | | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE SUBSTRATE COMPLEX | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ARGININE, CACODYLATE ION, ... | | Authors: | Raman, C.S, Li, H, Martasek, P, Kral, V, Masters, B.S.S, Poulos, T.L. | | Deposit date: | 1998-08-13 | | Release date: | 1999-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Crystal structure of constitutive endothelial nitric oxide synthase: a paradigm for pterin function involving a novel metal center.
Cell(Cambridge,Mass.), 95, 1998
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3B3N
 | | Structure of neuronal NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2007-10-22 | | Release date: | 2008-07-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Minimal pharmacophoric elements and fragment hopping, an approach directed at molecular diversity and isozyme selectivity. Design of selective neuronal nitric oxide synthase inhibitors.
J.Am.Chem.Soc., 130, 2008
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3B3M
 | | Structure of neuronal NOS heme domain in complex with a inhibitor (+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-ylamino}propan-1-ol | | Descriptor: | 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2007-10-22 | | Release date: | 2008-07-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Minimal pharmacophoric elements and fragment hopping, an approach directed at molecular diversity and isozyme selectivity. Design of selective neuronal nitric oxide synthase inhibitors.
J.Am.Chem.Soc., 130, 2008
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3B3O
 | | Structure of neuronal nos heme domain in complex with a inhibitor (+-)-n1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-n2-(4'-chlorobenzyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2007-10-22 | | Release date: | 2008-11-04 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors.
J.Med.Chem., 52, 2009
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7S3X
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-(((pyridin-2-ylmethyl)amino)methyl)phenoxy)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methoxy}-5,8-dihydroquinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2021-09-08 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Selective anti-MRSA inhibitors targetting bacterial nitric oxide synthase
To be published
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7S40
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7S3Y
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7S3Z
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with N2-((3-((2-aminoquinolin-7-yl)methoxy)phenoxy)methyl)pyridine-2,6-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2021-09-08 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7297 Å) | | Cite: | Selective anti-MRSA inhibitors targeting bacterial nitric oxide synthase
To be published
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6WE6
 | | Camphor bound P450cam D251E structure | | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | | Authors: | Amaya, J.A, Poulos, T.L, Batabyal, D. | | Deposit date: | 2020-04-01 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Proton Relay Network in the Bacterial P450s: CYP101A1 and CYP101D1.
Biochemistry, 59, 2020
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6WFL
 | | Camphor soaked P450cam D251E | | Descriptor: | 5-EXO-HYDROXYCAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | | Authors: | Amaya, J.A, Poulos, T.L, Batabyal, D. | | Deposit date: | 2020-04-03 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Proton Relay Network in the Bacterial P450s: CYP101A1 and CYP101D1.
Biochemistry, 59, 2020
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6WGW
 | | CYP101D1 D259E Hydroxycamphor bound | | Descriptor: | 5-EXO-HYDROXYCAMPHOR, CAMPHOR, Cytochrome P450 101D1, ... | | Authors: | Amaya, J.A, Poulos, T.L, Batabyal, D. | | Deposit date: | 2020-04-06 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Proton Relay Network in the Bacterial P450s: CYP101A1 and CYP101D1.
Biochemistry, 59, 2020
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6WPL
 | | Structure of Cytochrome P450tcu | | Descriptor: | 5-EXO-HYDROXYCAMPHOR, Cytochrome P-450cam, subunit of camphor 5-monooxygenase system, ... | | Authors: | Murarka, V.C, Batabyal, D, Amaya, J.A, Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2020-04-27 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Unexpected Differences between Two Closely Related Bacterial P450 Camphor Monooxygenases.
Biochemistry, 59, 2020
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2HKX
 | | Structure of CooA mutant (N127L/S128L) from Carboxydothermus hydrogenoformans | | Descriptor: | CARBON MONOXIDE, Carbon monoxide oxidation system transcription regulator CooA-1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lanz, N.D, Borjigin, M, Li, H, Kerby, R.L, Poulos, T.L, Roberts, G.P. | | Deposit date: | 2006-07-05 | | Release date: | 2007-03-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based hypothesis on the activation of the CO-sensing transcription factor CooA.
Acta Crystallogr.,Sect.D, 63, 2007
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6CPP
 | | CRYSTAL STRUCTURES OF CYTOCHROME P450-CAM COMPLEXED WITH CAMPHANE, THIOCAMPHOR, AND ADAMANTANE: FACTORS CONTROLLING P450 SUBSTRATE HYDROXYLATION | | Descriptor: | CAMPHANE, CYTOCHROME P450-CAM, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Raag, R, Poulos, T.L. | | Deposit date: | 1990-05-18 | | Release date: | 1991-07-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of cytochrome P-450CAM complexed with camphane, thiocamphor, and adamantane: factors controlling P-450 substrate hydroxylation.
Biochemistry, 30, 1991
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8UFU
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-4-methylquinolin-2-amine | | Descriptor: | (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2023-10-04 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
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8UFS
 | | Structure of human endothelial nitric oxide synthase E361Q mutant heme domain obtain after soaking crystal with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, CALCIUM ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2023-10-04 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
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8UFR
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride | | Descriptor: | (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2023-10-04 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.871 Å) | | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
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8UFQ
 | | Structure of human neuronal nitric oxide synthase R354A/G357D/E597Q mutant heme domain obtained after soaking crystal with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, Nitric oxide synthase 1, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2023-10-04 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
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8UFT
 | | Structure of human endothelial nitric oxide synthase P370N mutant heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine | | Descriptor: | (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2023-10-04 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
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8UFP
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride | | Descriptor: | (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine, GLYCEROL, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2023-10-04 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
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2HX4
 | | Rat nNOS heme domain complexed with 4-N-(Nw-nitro-L-argininyl)-trans-4-hydroxyamino-L-proline amide | | Descriptor: | (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITHYL}AMINO)-L-PROLINAMIDE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2006-08-02 | | Release date: | 2007-04-24 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Based Design and Synthesis of N(omega)-Nitro-l-Arginine-Containing Peptidomimetics as Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water.
J.Med.Chem., 50, 2007
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2HX2
 | | Bovine eNOS heme domain complexed with (4S)-N-{4-Amino-5-[(2-aminoethyl)-hydroxyamino]-pentyl}-N'-nitroguanidine | | Descriptor: | (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2006-08-02 | | Release date: | 2007-04-24 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Design and Synthesis of N(omega)-Nitro-l-Arginine-Containing Peptidomimetics as Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water.
J.Med.Chem., 50, 2007
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2HX3
 | | Rat nNOS heme domain complexed with (4S)-N-{4-Amino-5-[(2-aminoethyl)-hydroxyamino]-pentyl}-N'-nitroguanidine | | Descriptor: | (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Igarashi, J, Li, H, Poulos, T.L. | | Deposit date: | 2006-08-02 | | Release date: | 2007-04-24 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design and Synthesis of N(omega)-Nitro-l-Arginine-Containing Peptidomimetics as Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water.
J.Med.Chem., 50, 2007
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2G6I
 | | Structure of rat nNOS heme domain (BH2-bound) in the reduced form | | Descriptor: | 7,8-DIHYDROBIOPTERIN, ACETATE ION, ARGININE, ... | | Authors: | Li, H, Igarashi, J, Jamal, J, Yang, W, Poulos, T.L. | | Deposit date: | 2006-02-24 | | Release date: | 2006-08-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural studies of constitutive nitric oxide synthases with diatomic ligands bound.
J.Biol.Inorg.Chem., 11, 2006
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2G6K
 | | Structure of rat nNOS heme domain (BH4 bound) complexed with NO | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ARGININE, ... | | Authors: | Li, H, Igarashi, J, Jamal, J, Yang, W, Poulos, T.L. | | Deposit date: | 2006-02-24 | | Release date: | 2006-08-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural studies of constitutive nitric oxide synthases with diatomic ligands bound.
J.Biol.Inorg.Chem., 11, 2006
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