MolNFT v1 · #93510 · protein

Crystal structure of ternary complex of HUTP(HUTP-L-his-zn)

4H4L · Hut operon positive regulatory protein: “Crystal structure of ternary complex of HUTP(HUTP-L-his-zn)”. X-ray diffraction, 2 ligands (HIS, ZN), 20 pockets (best druggability 0.90). MolNFT v1 #93510 on GenesisL1: 3D structure, binding…

PDB: 4H4L
Type: protein
Length: 1,706 residues
Chains: 12
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Hut operon positive regulatory protein
UniProt: P10943
Ligands: HIS, ZN
Pockets: 20 · best druggability 0.90

Structure

x-ray diffraction · 5 distinct chains · 37% helix, 31% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Hut operon positive regulatory protein	protein	143	38% helix, 31% strand	P10943
B, E, F, H, K	Hut operon positive regulatory protein	protein	143	38% helix, 31% strand	P10943
C	Hut operon positive regulatory protein	protein	139	35% helix, 32% strand	P10943
D, G, J, L	Hut operon positive regulatory protein	protein	142	37% helix, 31% strand	P10943
I	Hut operon positive regulatory protein	protein	141	37% helix, 31% strand	P10943

Ligands and binding sites

HIS · Histidine · ligand · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
ZN · Zinc ion · metal · 12 copies · chains A, B, J, C, L, K, D, E, G, F, I, H

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

Pockets

20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	701	0.90	0.94	114	HIS
2	598	0.89	0.95	93	HIS
3	1111	0.75	0.78	108	empty
4	75	0.72	0.96	21	HIS
5	80	0.70	0.94	19	HIS

Interfaces

27 interfaces between chains.

C–L · 1331 Å² buried · 17 hydrogen bonds · protein-protein
F–I · 1314 Å² buried · 19 hydrogen bonds · protein-protein
A–K · 1309 Å² buried · 19 hydrogen bonds · protein-protein
E–G · 1283 Å² buried · 16 hydrogen bonds · protein-protein
B–J · 1280 Å² buried · 15 hydrogen bonds · protein-protein

Compared structures

4H4L · Crystal Structure of ternary complex of HutP(HutP-L-His-Zn) · the same entry in another collection · chain K against K, 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 P10943
Elsewhere: RCSB PDB 4H4L · PDBe 4H4L · UniProt P10943

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