MolNFT v1 · #112339 · protein

Crystal structure of STAT3 N-terminal domain

4ZIA · Signal transducer and activator of transcription 3: “Crystal structure of STAT3 N-terminal domain”. X-ray diffraction, 2 ligands (NI, MG), 6 pockets (best druggability 0.52). MolNFT v1 #112339 on GenesisL1: 3D structure, binding…

PDB: 4ZIA
Type: protein
Length: 601 residues
Chains: 5
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Signal transducer and activator of transcription 3
UniProt: P42227
Ligands: NI, MG
Pockets: 6 · best druggability 0.52

Structure

x-ray diffraction · 4 distinct chains · 73% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Signal transducer and activator of transcription 3	protein	124	76% helix, 0% strand	P42227
C	Signal transducer and activator of transcription 3	protein	104	70% helix, 0% strand	P42227
D	Signal transducer and activator of transcription 3	protein	126	73% helix, 0% strand	P42227
E	Signal transducer and activator of transcription 3	protein	123	73% helix, 0% strand	P42227

Ligands and binding sites

NI · Nickel (II) ion · metal · chains B, C
MG · Magnesium ion · metal · chains E
FMT · Formic acid · additive · chains D

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

Pockets

6 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	254	0.52	0.75	39	empty
2	157	0.46	0.77	25	empty
3	167	0.46	0.76	27	empty
4	89	0.39	0.77	14	empty
5	77	0.36	0.76	11	empty

Interfaces

5 interfaces between chains.

A–B · 1001 Å² buried · 9 hydrogen bonds · protein-protein
C–D · 879 Å² buried · 8 hydrogen bonds · protein-protein
B–C · 813 Å² buried · 16 hydrogen bonds · protein-protein
B–E · 655 Å² buried · 13 hydrogen bonds · protein-protein
C–E · 29 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

4ZIA · Crystal Structure of STAT3 N-terminal domain · the same entry in another collection · chain E against E, TM-score 1.00
P42227 · 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 0.97

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 P42227
Elsewhere: RCSB PDB 4ZIA · PDBe 4ZIA · UniProt P42227

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