MolNFT v1 · #20012 · protein

Amino acid sulfonamides as transition-state analogue inhibitors of arginase

1R1O · Arginase 1: “Amino acid sulfonamides as transition-state analogue inhibitors of arginase”. X-ray diffraction, 2 ligands (SDC, MN), 10 pockets (best druggability 0.80). MolNFT v1 #20012 on GenesisL1: 3D structure, binding sites and…

PDB: 1R1O
Type: protein
Length: 942 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Arginase 1
EC: 3.5.3.1
UniProt: P07824
Ligands: SDC, MN
Pockets: 10 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Arginase 1 (EC 3.5.3.1)	protein	314	38% helix, 17% strand	P07824

Ligands and binding sites

SDC · S-[2-(aminosulfonyl)ethyl]-D-cysteine · ligand · 3 copies · chains A, B, C
MN · Manganese (II) ion · metal · 6 copies · chains A, B, C

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

Pockets

10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	819	0.80	0.83	61	empty
2	240	0.56	0.78	28	empty
3	185	0.52	0.78	33	empty
4	133	0.51	0.80	23	empty
5	71	0.48	0.83	15	empty

Interfaces

3 interfaces between chains.

A–B · 952 Å² buried · 14 hydrogen bonds · protein-protein
A–C · 940 Å² buried · 14 hydrogen bonds · protein-protein
B–C · 912 Å² buried · 13 hydrogen bonds · protein-protein

Compared structures

1R1O · Amino Acid Sulfonamides as Transition-State Analogue Inhibitors of Arginase · the same entry in another collection · chain A against A, TM-score 1.00
P07824 · AlphaFold monomer V2.0 prediction for arginase-1 (P07824) · a predicted model of the same protein · 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 P07824
Elsewhere: RCSB PDB 1R1O · PDBe 1R1O · UniProt P07824

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