MolNFT v1 · #118722 · protein

Crystal structure of pvhct in complex with P-coumaroyl-CoA and protocatechuate

5FAN · Hydroxycinnamoyl-CoA SHIKIMATE/QUINATE…: “Crystal structure of pvhct in complex with P-coumaroyl-CoA and protocatechuate”. X-ray diffraction, 2 ligands (WCA, DHB), 5 pockets (best druggability 0.79). MolNFT v1 #118722 on GenesisL1…

PDB: 5FAN
Type: protein
Length: 435 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Hydroxycinnamoyl-CoA SHIKIMATE/QUINATE hydroxycinnamoyltransferase 2
UniProt: R9RYW2
Ligands: WCA, DHB
Pockets: 5 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 29% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Hydroxycinnamoyl-CoA SHIKIMATE/QUINATE hydroxycinnamoyltransferase 2	protein	435	29% helix, 24% strand	R9RYW2

Ligands and binding sites

WCA · p-coumaroyl-CoA · ligand · chains A
DHB · 3,4-dihydroxybenzoic acid · ligand · chains A

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

Pockets

5 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	511	0.79	0.86	68	WCA, DHB
2	148	0.49	0.78	24	empty
3	101	0.41	0.77	17	empty
4	58	0.40	0.81	12	empty
5	98	0.35	0.74	16	empty

Compared structures

5FAN · Crystal structure of PvHCT in complex with p-coumaroyl-CoA and protocatechuate · the same entry in another collection · chain A against A, 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 R9RYW2
Elsewhere: RCSB PDB 5FAN · PDBe 5FAN · UniProt R9RYW2

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