MolNFT v1 · #121481 · protein

Crystal structure of PAS1 complexed with 1,2,4-tmb

5HWW · Sensor histidine kinase tods: “Crystal structure of PAS1 complexed with 1,2,4-tmb”. X-ray diffraction, 1 ligand (XBZ), 4 pockets (best druggability 0.56). MolNFT v1 #121481 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 5HWW
Type: protein
Length: 242 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Sensor histidine kinase tods
EC: 2.7.13.3
UniProt: A5W4E3
Ligands: XBZ
Pockets: 4 · best druggability 0.56

Structure

x-ray diffraction · 2 distinct chains · 33% helix, 38% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Sensor histidine kinase tods (EC 2.7.13.3)	protein	128	37% helix, 36% strand	A5W4E3
B	Sensor histidine kinase tods (EC 2.7.13.3)	protein	114	28% helix, 40% strand	A5W4E3

Ligands and binding sites

XBZ · 1,2,4-trimethylbenzene · ligand · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	125	0.56	0.83	26	empty
2	81	0.39	0.78	16	empty
3	85	0.39	0.77	16	empty
4	74	0.38	0.78	17	empty

Interfaces

1 interface between chains.

A–B · 811 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

5HWW · Crystal structure of PAS1 complexed with 1,2,4-TMB · the same entry in another collection · chain A against A, TM-score 1.00
A5W4E3 · AlphaFold monomer V2.0 prediction for sensor histidine kinase tods (A5W4E3) · a predicted model of the same protein · chain B 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 A5W4E3
Elsewhere: RCSB PDB 5HWW · PDBe 5HWW · UniProt A5W4E3

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