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Human inducible nitric oxide synthase with inhibitor

Analyse Human inducible nitric oxide synthase with inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4NOS
Type: protein
Length: 1,680 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Inducible nitric oxide synthase
EC: 1.14.13.39
UniProt: P35228
Ligands: HEM, ITU, H4B, H2B, ZN
Pockets: 20 · best druggability 0.86

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Inducible nitric oxide synthase (EC 1.14.13.39)	protein	420	40% helix, 16% strand	P35228

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
ITU · Ethylisothiourea · ligand · 4 copies · chains A, B, C, D
H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 3 copies · chains A, B, C, D
H2B · 2-amino-6-(1,2-dihydroxy-propyl)-7,8-dihydro-6H-pteridin-4-one · ligand · chains A, B
ZN · Zinc ion · metal · 2 copies · chains A, B, C, D

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	980	0.86	0.87	98	HEM, H4B, ITU
2	1092	0.84	0.85	99	HEM, H4B, ITU
3	1004	0.84	0.84	79	HEM, H4B, ITU
4	1131	0.83	0.84	105	HEM, H2B, ITU
5	109	0.76	0.96	30	empty

Interfaces

3 interfaces between chains.

A–B · 2751 Å² buried · 35 hydrogen bonds · protein-protein
C–D · 2709 Å² buried · 37 hydrogen bonds · protein-protein
A–C · 274 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

4NOS · Human inducible nitric oxide synthase with inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
P35228 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, inducible (P35228) · a predicted model of the same protein · chain A 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 P35228
Elsewhere: RCSB PDB 4NOS · PDBe 4NOS · UniProt P35228

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