MolNFT v1 · #129186 · protein

Structure of mycobacterium tuberculosis tryptophan synthase in space group F222

5OCW · Tryptophan synthase alpha chain: “Structure of mycobacterium tuberculosis tryptophan synthase in space group F222”. X-ray diffraction, 1 ligand (P1T), 20 pockets (best druggability 0.81). MolNFT v1 #129186 on GenesisL1: 3D…

PDB: 5OCW
Type: protein
Length: 7,778 residues
Chains: 24
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tryptophan synthase alpha chain; Tryptophan synthase beta chain
EC: 4.2.1.20
UniProt: P9WFY1, P9WFX9
Ligands: P1T
Pockets: 20 · best druggability 0.81

Structure

x-ray diffraction · 4 distinct chains · 50% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tryptophan synthase alpha chain (EC 4.2.1.20)	protein	257	50% helix, 16% strand	P9WFY1
B, D, F, H, J, L, N, P, R, T, V, X	Tryptophan synthase beta chain (EC 4.2.1.20)	protein	399	48% helix, 21% strand	P9WFX9
C, G, K, O, S, W	Tryptophan synthase alpha chain (EC 4.2.1.20)	protein	248	52% helix, 15% strand	P9WFY1
E, I, M, Q, U	Tryptophan synthase alpha chain (EC 4.2.1.20)	protein	249	51% helix, 16% strand	P9WFY1

Ligands and binding sites

P1T · 2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]acrylic acid · ligand · 12 copies · chains B, D, F, H, J, L, N, P, R, T, V, X

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

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	122	0.81	0.98	26	empty
2	137	0.80	0.97	30	empty
3	124	0.80	0.98	27	empty
4	126	0.80	0.97	29	empty
5	109	0.80	0.99	25	empty

Interfaces

33 interfaces between chains.

J–L · 1810 Å² buried · 39 hydrogen bonds · protein-protein
F–H · 1769 Å² buried · 31 hydrogen bonds · protein-protein
N–P · 1763 Å² buried · 33 hydrogen bonds · protein-protein
R–T · 1758 Å² buried · 27 hydrogen bonds · protein-protein
V–X · 1744 Å² buried · 32 hydrogen bonds · protein-protein

Compared structures

5OCW · Structure of Mycobacterium tuberculosis tryptophan synthase in space group F222 · the same entry in another collection · chain O against O, TM-score 1.00

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 P9WFY1
Every structure of UniProt P9WFX9
Elsewhere: RCSB PDB 5OCW · PDBe 5OCW · UniProt P9WFY1 · UniProt P9WFX9

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