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Rat neuronal nos heme domain with vinyl-L-nio bound

Analyse Rat neuronal nos heme domain with vinyl-L-nio bound in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1MMW
Type: protein
Length: 817 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nitric-oxide synthase, brain
EC: 1.14.13.39
UniProt: P29476
Ligands: HEM, H4B, VIO, ZN
Pockets: 12 · best druggability 0.86

Structure

x-ray diffraction · 2 distinct chains · 40% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Nitric-oxide synthase, brain (EC 1.14.13.39)	protein	407	41% helix, 15% strand	P29476
B	Nitric-oxide synthase, brain (EC 1.14.13.39)	protein	410	40% helix, 15% strand	P29476

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 2 copies · chains A, B
VIO · N5-(1-imino-3-butenyl)-L-ornithine · ligand · 2 copies · chains A, B
ZN · Zinc ion · metal · chains A, B
ACT · Acetate ion · additive · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

12 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	665	0.86	0.90	103	ACT, HEM, H4B, VIO
2	230	0.75	0.89	35	ACT, HEM, VIO
3	63	0.63	0.92	18	H4B
4	137	0.44	0.76	25	empty
5	103	0.40	0.77	16	empty

Interfaces

1 interface between chains.

A–B · 2727 Å² buried · 44 hydrogen bonds · protein-protein

Compared structures

1MMW · Rat neuronal NOS heme domain with vinyl-L-NIO bound · the same entry in another collection · chain A against A, TM-score 1.00
P29476 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, brain (P29476) · a predicted model of the same protein · chain B against A, TM-score 0.99

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P29476
Elsewhere: RCSB PDB 1MMW · PDBe 1MMW · UniProt P29476

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