4CTV: Rat neuronal nitric oxide synthase heme domain

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl) pyridin-2-yl)propyl)-4-methylpyridin-2-amine. Determined by X-ray diffraction at 1.78 Å resolution. Released 7 May 2014.

Method
X-ray diffraction
Resolution
1.78 Å
Organism
RATTUS NORVEGICUS
Chains
2
Atoms
7,192
Mol. weight
100.28 kDa
Ligands
ZN, 7S7, H4B, HEM
Released
7 May 2014

Explore 4CTV in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4CTV contains 53 α-helices and 50 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 26 helices, 25 β-strands

ElementResiduesLengthSheet
β-strand301-30441
β-strand30512
β-strand311-31441
α-helix316-3194
β-strand33113
α-helix351-36818
α-helix375-39117
α-helix398-41013
α-helix418-4203
β-strand425-42844
α-helix435-45016
α-helix451-4533
β-strand458-46144
α-helix462-4654
β-strand473-47425
β-strand47814
β-strand48216
β-strand484-48637
β-strand492-49437
α-helix496-4983
α-helix499-50810
β-strand51916
α-helix520-5212
β-strand522-52545
α-helix529-5313
β-strand532-53435
α-helix535-5373
α-helix538-5403
β-strand543-54538
α-helix552-5576
β-strand560-56238
β-strand566-56724
β-strand571-57449
β-strand577-57939
β-strand584-58524
β-strand588-589210
α-helix590-5912
α-helix592-5976
α-helix598-5992
α-helix607-6137
α-helix621-6233
α-helix625-64319
β-strand648-649210
α-helix651-66919
α-helix676-6794
α-helix685-6873
α-helix689-6924
β-strand69312
β-strand697111
β-strand703-70539
α-helix710-7123
Chain B: 27 helices, 25 β-strands
ElementResiduesLengthSheet
β-strand301-304412
β-strand305113
β-strand311-314412
α-helix316-3194
β-strand331111
α-helix351-36818
α-helix375-39117
α-helix398-41013
α-helix418-4203
β-strand425-428414
α-helix435-45016
α-helix451-4533
β-strand458-461414
α-helix462-4654
β-strand473-474215
β-strand478114
β-strand482116
β-strand484-486317
β-strand492-494317
α-helix496-4983
α-helix499-50810
α-helix5181
β-strand519116
α-helix520-5212
β-strand522-525415
α-helix529-5313
β-strand532-534315
α-helix535-5373
α-helix538-5403
β-strand543-545318
α-helix552-5576
β-strand560-562318
β-strand566-567214
β-strand571-574419
β-strand577-579319
β-strand584-585214
β-strand588-589220
α-helix590-5912
α-helix592-5976
α-helix598-5992
α-helix607-6137
α-helix621-6233
α-helix625-64319
β-strand648-649220
α-helix651-66919
α-helix676-6794
α-helix685-6873
α-helix689-6924
β-strand693113
β-strand69713
β-strand703-705319
α-helix710-7123

Molecules and chains

MoleculeChainsTypeLengthOrganismUniProt
Nitric oxide synthase, brainA, Bprotein422RATTUS NORVEGICUSP29476 (AlphaFold model)
Sequence of entity 1 (A, B), FASTA
>4CTV_1 NITRIC OXIDE SYNTHASE, BRAIN (chains A, B)
CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFP
LAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCV
GRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWN
SQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQI
PPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVR
DYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATE
SFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
KG

Ligands and cofactors

IDNameFormulaCopies
ZNZinc ionZn1
7S76-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)propyl)-4-m…C22 H28 N62
H4B5,6,7,8-tetrahydrobiopterinC9 H15 N5 O32
HEMProtoporphyrin IX containing FEC34 H32 Fe N4 O42

Water and common crystallization additives (ACT) are not listed.

Primary citation

Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. Kang, S., Tang, W., Li, H. et al. J Med Chem (2014) 57:4382. DOI 10.1021/JM5004182 · PubMed

Other PDB entries of the same protein (UniProt P29476 (AlphaFold model), which also has an AlphaFold model), best resolution first:

Browse structure collections

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