MolNFT v1 · #81445 · protein

H2-reduced structure of E. COLI hydrogenase-1

3UQY · Hydrogenase-1 small chain: “H2-reduced structure of E. COLI hydrogenase-1”. X-ray diffraction, 8 ligands (SF4, F3S, F4S), 8 pockets (best druggability 0.81). MolNFT v1 #81445 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 3UQY
Type: protein
Length: 1,692 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Hydrogenase-1 small chain; Hydrogenase-1 large chain
EC: 1.12.99.6
UniProt: P69739, P0ACD8
Ligands: SF4, F3S, F4S, FCO, NI, MG, CL, SO4
Pockets: 8 · best druggability 0.81

Structure

x-ray diffraction · 2 distinct chains · 41% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
S, T	Hydrogenase-1 small chain (EC 1.12.99.6)	protein	265	36% helix, 18% strand	P69739
L, M	Hydrogenase-1 large chain (EC 1.12.99.6)	protein	581	43% helix, 17% strand	P0ACD8

Ligands and binding sites

SF4 · Iron/sulfur cluster · ligand · 2 copies · chains S, T
F3S · FE3-S4 cluster · ligand · 2 copies · chains S, L, T, M
F4S · FE4-S3 cluster · ligand · 2 copies · chains S, L, T, M
FCO · Carbonmonoxide-(dicyano) iron · ligand · 2 copies · chains L, M
NI · Nickel (II) ion · metal · 2 copies · chains L, M
MG · Magnesium ion · metal · 2 copies · chains L, M
CL · Chloride ion · ion · 5 copies · chains S, L, T, M
SO4 · Sulfate ion · ion · 5 copies · chains S, L, M, T
LMT · Dodecyl-beta-D-maltoside · additive · 2 copies · chains S, T
GOL · Glycerol · additive · 2 copies · chains L

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

Pockets

8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1123	0.81	0.82	86	SO4
2	94	0.61	0.87	18	LMT
3	94	0.57	0.85	19	LMT
4	168	0.51	0.78	31	empty
5	151	0.48	0.77	34	empty

Interfaces

6 interfaces between chains.

T–M · 4065 Å² buried · 66 hydrogen bonds · protein-protein
S–L · 3998 Å² buried · 67 hydrogen bonds · protein-protein
S–M · 856 Å² buried · 7 hydrogen bonds · protein-protein
L–T · 828 Å² buried · 9 hydrogen bonds · protein-protein
S–T · 668 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

P0ACD8 · AlphaFold monomer V2.0 prediction for hydrogenase-1 large chain (P0ACD8) · a predicted model of the same protein · chain L against A, TM-score 1.00
P69739 · AlphaFold monomer V2.0 prediction for hydrogenase-1 small chain (P69739) · a predicted model of the same protein · chain S 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 P69739
Every structure of UniProt P0ACD8
Elsewhere: RCSB PDB 3UQY · PDBe 3UQY · UniProt P69739 · UniProt P0ACD8

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