MolNFT v1 · #32144 · protein

Murine ino synthase with coumarin inhibitor

2BHJ · Nitric oxide synthase: “Murine ino synthase with coumarin inhibitor”. X-ray diffraction, 3 ligands (FC1, HEM, HBI), 5 pockets (best druggability 0.81). MolNFT v1 #32144 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2BHJ
Type: protein
Length: 414 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nitric oxide synthase
EC: 1.14.13.39
UniProt: P29477
Ligands: FC1, HEM, HBI
Pockets: 5 · best druggability 0.81

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Nitric oxide synthase (EC 1.14.13.39)	protein	414	39% helix, 12% strand	P29477

Ligands and binding sites

FC1 · Thiocoumarin · ligand · chains A
HEM · Protoporphyrin IX containing Fe · ligand · chains A
HBI · 7,8-dihydrobiopterin · ligand · chains A

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	1163	0.81	0.82	70	FC1, HEM, HBI
2	64	0.52	0.86	20	empty
3	71	0.31	0.74	14	empty
4	71	0.30	0.74	19	empty
5	58	0.27	0.73	12	empty

Compared structures

2BHJ · murine iNO synthase with coumarin inhibitor · 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 P29477
Elsewhere: RCSB PDB 2BHJ · PDBe 2BHJ · UniProt P29477

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