MolNFT v1 · #68945 · protein

Crystal structure of abscisic acid-bound PYL2 in complex with HAB1

3KB3 · Putative uncharacterized protein AT2G26040: “Crystal structure of abscisic acid-bound PYL2 in complex with HAB1”. X-ray diffraction, 2 ligands (A8S, MG), 6 pockets (best druggability 0.84). MolNFT v1 #68945 on GenesisL1: 3D…

PDB: 3KB3
Type: protein
Length: 470 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Putative uncharacterized protein AT2G26040; Protein phosphatase 2C 16
EC: 3.1.3.16
UniProt: O80992, Q9CAJ0
Ligands: A8S, MG
Pockets: 6 · best druggability 0.84

Structure

x-ray diffraction · 2 distinct chains · 29% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Putative uncharacterized protein AT2G26040	protein	176	28% helix, 36% strand	O80992
B	Protein phosphatase 2C 16 (EC 3.1.3.16)	protein	294	29% helix, 29% strand	Q9CAJ0

Ligands and binding sites

A8S · (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid · ligand · chains A
MG · Magnesium ion · metal · 3 copies · chains B

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

Pockets

6 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	213	0.84	0.97	27	A8S
2	263	0.60	0.80	35	MG
3	104	0.43	0.77	12	empty
4	59	0.41	0.81	17	empty
5	83	0.33	0.74	18	empty

Interfaces

1 interface between chains.

A–B · 911 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

3KB3 · Crystal structure of abscisic acid-bound PYL2 in complex with HAB1 · the same entry in another collection · chain A against A, TM-score 1.00
Q9CAJ0 · AlphaFold monomer V2.0 prediction for protein phosphatase 2C 16 (Q9CAJ0) · a predicted model of the same protein · chain B against A, TM-score 0.99
O80992 · AlphaFold monomer V2.0 prediction for abscisic acid receptor PYL2 (O80992) · a predicted model of the same protein · chain A against A, TM-score 0.96

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 O80992
Every structure of UniProt Q9CAJ0
Elsewhere: RCSB PDB 3KB3 · PDBe 3KB3 · UniProt O80992 · UniProt Q9CAJ0

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