MolNFT v1 · #158093 · protein

STAT3 core in complex with compound SD36

6NJS · Signal transducer and activator of transcription 3: “STAT3 core in complex with compound SD36”. X-ray diffraction, 1 ligand (KQV), 4 pockets (best druggability 0.55). MolNFT v1 #158093 on GenesisL1: 3D structure, binding sites and…

PDB: 6NJS
Type: protein
Length: 523 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Signal transducer and activator of transcription 3
UniProt: P40763
Ligands: KQV
Pockets: 4 · best druggability 0.55

Structure

x-ray diffraction · 1 distinct chain · 49% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Signal transducer and activator of transcription 3	protein	523	49% helix, 19% strand	P40763

Ligands and binding sites

KQV · [(2-{[(5s,8s,10ar)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-A][1, 5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro) methyl]phosphonic acid (non-preferred name) · ligand · chains A

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

Pockets

4 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	281	0.55	0.76	36	empty
2	136	0.45	0.77	23	empty
3	108	0.37	0.74	23	empty
4	56	0.29	0.75	16	empty

Compared structures

6NJS · Stat3 Core in complex with compound SD36 · the same entry in another collection · chain A against A, TM-score 1.00
P40763 · AlphaFold monomer V2.0 prediction for signal transducer and activator of transcription 3… · 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 P40763
Elsewhere: RCSB PDB 6NJS · PDBe 6NJS · UniProt P40763

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