MolNFT v1 · #173228 · protein

Structure of ESTD11 in complex with naproxen and methanol

7AT3: “Structure of ESTD11 in complex with naproxen and methanol”. X-ray diffraction, 1 ligand (NPX), 4 pockets (best druggability 0.78). MolNFT v1 #173228 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7AT3
Type: protein
Length: 590 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: ESTD11
Ligands: NPX
Pockets: 4 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	ESTD11	protein	295	43% helix, 18% strand	—

Ligands and binding sites

NPX · (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid · ligand · 2 copies · chains A, B
FMT · Formic acid · additive · 9 copies · chains A, B
MOH · Methanol · additive · 2 copies · chains A, B

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

Pockets

4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	204	0.78	0.92	34	NPX, MOH
2	216	0.76	0.90	33	NPX, MOH
3	282	0.61	0.79	37	empty
4	213	0.47	0.75	23	FMT

Interfaces

1 interface between chains.

A–B · 490 Å² buried · 11 hydrogen bonds · protein-protein

Compared structures

7AT3 · Structure of EstD11 in complex with Naproxen and methanol · 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
Elsewhere: RCSB PDB 7AT3 · PDBe 7AT3

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