MolNFT v1 · #101581 · protein

Predicting protein conformational response in prospective ligand discovery

4NVO · Cytochrome C peroxidase: “Predicting protein conformational response in prospective ligand discovery”. X-ray diffraction, 2 ligands (HEM, 556), 2 pockets (best druggability 0.82). MolNFT v1 #101581 on GenesisL1: 3D structure…

PDB: 4NVO
Type: protein
Length: 289 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cytochrome C peroxidase
UniProt: B3LRE1
Ligands: HEM, 556
Pockets: 2 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 50% helix, 7% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B	Cytochrome C peroxidase	protein	289	50% helix, 7% strand	B3LRE1

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · chains B
556 · 3-(thiophen-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole · ligand · chains B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	467	0.82	0.89	60	HEM, 556
2	113	0.41	0.76	23	empty

Compared structures

4NVO · Predicting protein conformational response in prospective ligand discovery · the same entry in another collection · chain B against B, 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 B3LRE1
Elsewhere: RCSB PDB 4NVO · PDBe 4NVO · UniProt B3LRE1

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