MolNFT v1 · #153609 · protein

Crystal structure of an enzyme from penicillium herquei in CONDITION1

6JJT · Phnh: “Crystal structure of an enzyme from penicillium herquei in CONDITION1”. X-ray diffraction, 5 pockets (best druggability 0.84). MolNFT v1 #153609 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6JJT
Type: protein
Length: 523 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Phnh
UniProt: A0A1S6PUA4
Pockets: 5 · best druggability 0.84

Structure

x-ray diffraction · 2 distinct chains · 4% helix, 64% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Phnh	protein	130	4% helix, 64% strand	A0A1S6PUA4
D	Phnh	protein	133	4% helix, 64% strand	A0A1S6PUA4

Ligands and binding sites

PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A, C, B, D
CIT · Citric acid · additive · 2 copies · chains A, B, C

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

Pockets

5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	896	0.84	0.86	109	CIT
2	170	0.64	0.85	30	empty
3	204	0.62	0.82	32	empty
4	205	0.62	0.82	31	empty
5	159	0.61	0.84	27	empty

Interfaces

6 interfaces between chains.

A–B · 1323 Å² buried · 11 hydrogen bonds · protein-protein
C–D · 1319 Å² buried · 8 hydrogen bonds · protein-protein
A–C · 979 Å² buried · 12 hydrogen bonds · protein-protein
B–D · 967 Å² buried · 10 hydrogen bonds · protein-protein
A–D · 194 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

6JJT · Crystal structure of an enzyme from Penicillium herquei in condition1 · 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 A0A1S6PUA4
Elsewhere: RCSB PDB 6JJT · PDBe 6JJT · UniProt A0A1S6PUA4

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