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Structure paper

TitleA step forward for neuronal Nitric Oxide Synthase Inhibitors against Melanoma
Journal, issue, pagesTo Be Published
Publish dateJan 17, 2025 (structure data deposition date)
AuthorsAwasthi, A. / Li, H. / Hardy, C.D. / Poulos, T.L. / Silverman, R.B.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.736 - 2.5 Å
Structure data

PDB-9mwa:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with N-(4-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-9mwb:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with N-(4-(2-((3-(furan-2-carboximidamido)benzyl)amino)ethyl)phenyl)furan-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.993 Å

PDB-9mwc:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with N-(3-(((2-(3-(aminomethyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)methyl)phenyl)furan-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-9mwd:
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(4-(2-((3-(furan-2-carboximidamido)benzyl)amino)ethyl)phenyl)furan-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-9mwe:
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(4-(2-((3-(furan-3-carboximidamido)benzyl)amino)ethyl)phenyl)furan-3-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 2.04 Å

PDB-9mwf:
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(4-(2-((3-(isoxazole-3-carboximidamido)benzyl)amino)ethyl)phenyl)isoxazole-3-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

PDB-9mwg:
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(4-(2-((3-(thiazole-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-9mwh:
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(4-(2-((3-(thiazole-5-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-5-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.958 Å

PDB-9mwi:
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(3-(2-((3-(thiazole-5-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-5-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 2.054 Å

PDB-9mwj:
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(3-(2-((3-(furan-2-carboximidamido)benzyl)amino)ethyl)phenyl)furan-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-9mwk:
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(3-(2-((3-(furan-2-carboximidamido)benzyl)amino)ethyl)phenyl)furan-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.997 Å

PDB-9mwl:
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(3-(((2-(3-(aminomethyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)methyl)phenyl)thiophene-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-9mwm:
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(3-(((2-(3-(aminomethyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)methyl)phenyl)thiazole-5-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-9mwn:
Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-9mwo:
Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-9mwp:
Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(furan-3-carboximidamido)benzyl)amino)ethyl)phenyl)furan-3-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-9mwq:
Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(isoxazole-3-carboximidamido)benzyl)amino)ethyl)phenyl)isoxazole-3-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.938 Å

PDB-9mwr:
Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(thiazole-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-9mws:
Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(2-((3-(thiazole-5-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-5-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.899 Å

PDB-9mwt:
Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(2-((3-(furan-2-carboximidamido)benzyl)amino)ethyl)phenyl)furan-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-9mwu:
Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(((2-(3-(aminomethyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)methyl)phenyl)furan-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.736 Å

PDB-9mwv:
Structure of human endothelial nitric oxide synthase heme domain bound with N-(3-(((2-(3-(aminomethyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)methyl)phenyl)thiophene-2-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.896 Å

PDB-9mwx:
Structure of human endothelial nitric oxide synthase heme domain bound withN-(4-(2-((3-(thiazole-5-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-5-carboximidamide
Method: X-RAY DIFFRACTION / Resolution: 1.839 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-H4B:
5,6,7,8-TETRAHYDROBIOPTERIN / neurotransmitter*YM

ChemComp-H44:
N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide

ChemComp-GOL:
GLYCEROL

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

PDB-1bty:
Crystal structure of beta-trypsin in complex with benzamidine

PDB-1bt2:
CATECHOL OXIDASE FROM IPOMOEA BATATAS (SWEET POTATOES) IN THE REDUCED CU(I)-CU(I) STATE

ChemComp-ACT:
ACETATE ION

PDB-1bt3:
CATECHOL OXIDASE FROM IPOMOEA BATATAS (SWEET POTATOES) IN THE NATIVE CU(II)-CU(II) STATE

ChemComp-XYL:
Xylitol

PDB-1bt0:
STRUCTURE OF UBIQUITIN-LIKE PROTEIN, RUB1

PDB-1btv:
STRUCTURE OF BET V 1, NMR, 20 STRUCTURES

PDB-1bt5:
CRYSTAL STRUCTURE OF THE IMIPENEM INHIBITED TEM-1 BETA-LACTAMASE FROM ESCHERICHIA COLI

PDB-1btx:
Episelection: Novel Ki ~Nanomolar Inhibitors of Serine Proteases Selected by Binding or Chemistry on an Enzyme Surface

PDB-1bt6:
P11 (S100A10), LIGAND OF ANNEXIN II IN COMPLEX WITH ANNEXIN II N-TERMINUS

PDB-1bt9:
OMPF PORIN MUTANT D74A

PDB-1btw:
Episelection: novel KI ~nanomolar inhibitors of serine proteases selected by binding or chemistry on an enzyme surface

ChemComp-BTB:
2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-CL:
Unknown entry

ChemComp-GD:
GADOLINIUM ATOM

PDB-1bt1:
CATECHOL OXIDASE FROM IPOMOEA BATATAS (SWEET POTATOES) IN THE NATIVE CU(II)-CU(II) STATE

ChemComp-CA:
Unknown entry

Source
  • homo sapiens (human)
  • rattus norvegicus (Norway rat)
KeywordsOXIDOREDUCTASE / nitric oxide synthase inhibitor binding / OXIDOREDUCTASE-INHIBITOR complex

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