MolNFT v1 · #84618 · protein

ADP-ALF4 complex of M. therm. TRC40

3ZQ6 · Putative arsenical pump-driving ATPase: “ADP-ALF4 complex of M. therm. TRC40”. X-ray diffraction, 5 ligands (ADP, ALF, MG), 10 pockets (best druggability 0.88). MolNFT v1 #84618 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 3ZQ6
Type: protein
Length: 1,179 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Putative arsenical pump-driving ATPase
EC: 3.6.3.16
UniProt: O27555
Ligands: ADP, ALF, MG, K, ZN
Pockets: 10 · best druggability 0.88

Structure

x-ray diffraction · 4 distinct chains · 52% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Putative arsenical pump-driving ATPase (EC 3.6.3.16)	protein	300	52% helix, 17% strand	O27555
B	Putative arsenical pump-driving ATPase (EC 3.6.3.16)	protein	288	53% helix, 17% strand	O27555
C	Putative arsenical pump-driving ATPase (EC 3.6.3.16)	protein	284	52% helix, 18% strand	O27555
D	Putative arsenical pump-driving ATPase (EC 3.6.3.16)	protein	307	53% helix, 16% strand	O27555

Ligands and binding sites

ADP · Adenosine-5'-diphosphate · ligand · 4 copies · chains A, B, C, D
ALF · Tetrafluoroaluminate ion · ligand · 4 copies · chains A, B, C, D
MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
K · Potassium ion · metal · 4 copies · chains A, B, C, D
ZN · Zinc ion · metal · 2 copies · chains A, B, C, D

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

Pockets

10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	521	0.88	0.94	79	ADP, ALF, MG, K
2	528	0.87	0.94	76	ADP, ALF, MG, K
3	1046	0.73	0.76	67	empty
4	896	0.70	0.75	63	empty
5	442	0.63	0.77	35	empty

Interfaces

4 interfaces between chains.

A–B · 2483 Å² buried · 24 hydrogen bonds · protein-protein
C–D · 2401 Å² buried · 24 hydrogen bonds · protein-protein
B–C · 54 Å² buried · 0 hydrogen bonds · protein-protein
A–C · 27 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

3ZQ6 · ADP-ALF4 complex of M. therm. TRC40 · the same entry in another collection · chain D against D, TM-score 1.00
O27555 · AlphaFold monomer V2.0 prediction for putative arsenical pump-driving ATPase (O27555) · a predicted model of the same protein · chain C against A, TM-score 0.95

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 O27555
Elsewhere: RCSB PDB 3ZQ6 · PDBe 3ZQ6 · UniProt O27555

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