MolNFT v1 · #170136 · protein

Enah EVH1 in complex with ac-[2-cl-F]-pppptedea-NH2

6XXR · Protein enabled homolog: “Enah EVH1 in complex with ac-[2-cl-F]-pppptedea-NH2”. X-ray diffraction, 2 ligands (2L5, NO3), 1 pocket (best druggability 0.60). MolNFT v1 #170136 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 6XXR
Type: protein
Length: 230 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein enabled homolog; Ac-[2-cl-F]-pppptedea-NH2
UniProt: Q8N8S7
Ligands: 2L5, NO3
Pockets: 1 · best druggability 0.60

Structure

x-ray diffraction · 3 distinct chains · 16% helix, 49% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Protein enabled homolog	protein	112	15% helix, 50% strand	Q8N8S7
B	Protein enabled homolog	protein	108	19% helix, 51% strand	Q8N8S7
F, G	Ac-[2-cl-F]-pppptedea-NH2	protein	5	0% helix, 0% strand	—

Ligands and binding sites

2L5 · 2-chloro-L-phenylalanine · ligand · 2 copies · chains A, B, F, G
NO3 · Nitrate ion · ion · 5 copies · chains A, B
ACY · Acetic acid · additive · 2 copies · chains A, B, F, G

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	296	0.60	0.78	29	ACY, 2L5

Interfaces

3 interfaces between chains.

A–B · 586 Å² buried · 14 hydrogen bonds · protein-protein
A–G · 233 Å² buried · 3 hydrogen bonds · protein-protein
B–F · 232 Å² buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent, 2 modified (covalent ligand, nonstandard).

Compared structures

6XXR · ENAH EVH1 in complex with Ac-[2-Cl-F]-PPPPTEDEA-NH2 · the same entry in another collection · chain A against A, TM-score 1.00
Q8N8S7 · AlphaFold monomer V2.0 prediction for protein enabled homolog (Q8N8S7) · a predicted model of the same protein · chain B 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 Q8N8S7
Elsewhere: RCSB PDB 6XXR · PDBe 6XXR · UniProt Q8N8S7

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