MolNFT v1 · #15904 · protein

Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin

1NIW: “Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin”. X-ray diffraction, 2 ligands (CA, SO4), 5 pockets (best druggability 0.74). MolNFT v1 #15904 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 1NIW
Type: protein
Length: 656 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Calmodulin; Nitric-oxide synthase, endothelial
EC: 1.14.13.39
UniProt: P62161, P29474
Ligands: CA, SO4
Pockets: 5 · best druggability 0.74

Structure

x-ray diffraction · 2 distinct chains · 62% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, E, G	Calmodulin	protein	145	60% helix, 4% strand	P62161
B, D, F, H	Nitric-oxide synthase, endothelial (EC 1.14.13.39)	protein	19	74% helix, 0% strand	P29474

Ligands and binding sites

CA · Calcium ion · metal · 16 copies · chains A, C, E, G
SO4 · Sulfate ion · ion · chains A, E
EDO · 1,2-ethanediol · additive · 4 copies · chains A, C, E, G

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

Pockets

5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1093	0.74	0.77	110	SO4, EDO
2	346	0.56	0.75	48	empty
3	118	0.46	0.79	25	empty
4	66	0.35	0.77	12	empty
5	57	0.30	0.75	13	empty

Interfaces

9 interfaces between chains.

E–F · 1379 Å² buried · 5 hydrogen bonds · protein-protein
C–D · 1355 Å² buried · 8 hydrogen bonds · protein-protein
A–B · 1341 Å² buried · 4 hydrogen bonds · protein-protein
G–H · 1338 Å² buried · 9 hydrogen bonds · protein-protein
A–E · 328 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 36 modified (engineered).

Compared structures

1NIW · Crystal structure of endothelial nitric oxide synthase peptide bound to calmodulin · the same entry in another collection · chain A against A, TM-score 1.00

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 P62161
Every structure of UniProt P29474
Elsewhere: RCSB PDB 1NIW · PDBe 1NIW · UniProt P62161 · UniProt P29474

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