MolNFT v1 · #163981 · protein

A new modulated crystal structure of ans complex of st JOHN'S wort hyp-1 protein with 36 protein molecules in the asymmetric unit of the supercell

6SJJ · Pr-10 protein: “A new modulated crystal structure of ans complex of st JOHN'S wort hyp-1 protein with 36 protein molecules in…”. X-ray diffraction, 2 ligands (2AN, SO4), 20 pockets (best druggability 0.84). MolNFT v1 #163981 on…

PDB: 6SJJ
Type: protein
Length: 5,777 residues
Chains: 36
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pr-10 protein
UniProt: A0A160HRF0
Ligands: 2AN, SO4
Pockets: 20 · best druggability 0.84

Structure

x-ray diffraction · 5 distinct chains · 27% helix, 39% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B, P, F, D, c, a, Z, Y, X, W, V, U, j	Pr-10 protein	protein	159	28% helix, 40% strand	A0A160HRF0
A, Q, M, K, G, d, h	Pr-10 protein	protein	162	28% helix, 36% strand	A0A160HRF0
R, O, I, E, C, f, e, b, T, i	Pr-10 protein	protein	161	26% helix, 37% strand	A0A160HRF0
N, J	Pr-10 protein	protein	163	25% helix, 42% strand	A0A160HRF0
L, H, S, g	Pr-10 protein	protein	160	28% helix, 41% strand	A0A160HRF0

Ligands and binding sites

2AN · 8-anilino-1-naphthalene sulfonate · ligand · 157 copies · chains B, j, A, R, Q, P, O, N, M, L, Z, X, K, J, I, a, Y, H, d, b, G, F, E, D, f, C, e, c, W, V, T, U, S, h, i, g
SO4 · Sulfate ion · ion · 10 copies · chains A, i, Q, J, G, E, c, Y, g
FLC · Citrate anion · additive · 7 copies · chains e, b, a, j, i
DMS · Dimethyl sulfoxide · additive · 3 copies · chains N, V
EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains P

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	464	0.84	0.91	51	2AN
2	441	0.84	0.91	51	2AN
3	436	0.83	0.90	51	2AN
4	443	0.83	0.90	51	2AN
5	474	0.83	0.89	50	2AN

Interfaces

61 interfaces between chains.

h–g · 678 Å² buried · 9 hydrogen bonds · protein-protein
f–e · 616 Å² buried · 10 hydrogen bonds · protein-protein
N–M · 598 Å² buried · 12 hydrogen bonds · protein-protein
T–S · 572 Å² buried · 10 hydrogen bonds · protein-protein
J–I · 571 Å² buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

6SJJ · A new modulated crystal structure of ANS complex of St John's wort Hyp-1 protein with 36… · 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 A0A160HRF0
Elsewhere: RCSB PDB 6SJJ · PDBe 6SJJ · UniProt A0A160HRF0

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