MolNFT v1 · #41647 · protein

Solution structure of calcium loaded S100A6 bound to C-terminal siah-1 interacting protein

2JTT · Protein S100-A6: “Solution structure of calcium loaded S100A6 bound to C-terminal siah-1 interacting protein”. Solution nmr, 4 pockets (best druggability 0.77). MolNFT v1 #41647 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 2JTT
Type: protein
Length: 242 residues
Chains: 4
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein S100-A6; Calcyclin-binding protein
UniProt: P30801, Q9CXW3
Pockets: 4 · best druggability 0.77

Structure

solution nmr · 2 distinct chains · 61% helix, 5% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Protein S100-A6	protein	90	61% helix, 7% strand	P30801
C, D	Calcyclin-binding protein	protein	31	61% helix, 0% strand	Q9CXW3

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	96	0.77	0.97	22	empty
2	55	0.73	0.98	22	empty
3	69	0.33	0.75	18	empty
4	57	0.30	0.75	13	empty

Interfaces

5 interfaces between chains.

A–B · 1573 Å² buried · 16 hydrogen bonds · protein-protein
A–D · 958 Å² buried · 7 hydrogen bonds · protein-protein
B–C · 743 Å² buried · 5 hydrogen bonds · protein-protein
A–C · 596 Å² buried · 8 hydrogen bonds · protein-protein
B–D · 493 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

2JTT · Solution structure of calcium loaded S100A6 bound to C-terminal Siah-1 interacting protein · the same entry in another collection · chain A against A, TM-score 1.00
P30801 · AlphaFold monomer V2.0 prediction for protein S100-A6 (P30801) · a predicted model of the same protein · chain A against A, TM-score 0.71
Q9CXW3 · AlphaFold monomer V2.0 prediction for calcyclin-binding protein (Q9CXW3) · a predicted model of the same protein · chain D against A, TM-score 0.46

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 P30801
Every structure of UniProt Q9CXW3
Elsewhere: RCSB PDB 2JTT · PDBe 2JTT · UniProt P30801 · UniProt Q9CXW3

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