MolNFT v1 · #58299 · protein

Beta-hydroxyacyl-acyl carrier protein dehydratase (fabz) from plasmodium falciparum in complex with NAS91-10

3AZA · Beta-hydroxyacyl-acp dehydratase: “Beta-hydroxyacyl-acyl carrier protein dehydratase (fabz) from plasmodium falciparum in complex with NAS91-10”. X-ray diffraction, 1 ligand (KM0), 20 pockets (best druggability 0.82). MolNFT v1…

PDB: 3AZA
Type: protein
Length: 3,447 residues
Chains: 24
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-hydroxyacyl-acp dehydratase
EC: 4.2.1.-
UniProt: Q965D7
Ligands: KM0
Pockets: 20 · best druggability 0.82

Structure

x-ray diffraction · 7 distinct chains · 20% helix, 39% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, F, G, L, M, R, S, X	Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-)	protein	146	20% helix, 41% strand	Q965D7
B	Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-)	protein	140	21% helix, 38% strand	Q965D7
C, I, O, U	Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-)	protein	144	22% helix, 40% strand	Q965D7
D, J, P	Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-)	protein	144	18% helix, 38% strand	Q965D7
E, K, Q, W	Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-)	protein	142	18% helix, 39% strand	Q965D7
H, N, T	Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-)	protein	141	18% helix, 40% strand	Q965D7
V	Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-)	protein	140	21% helix, 39% strand	Q965D7

Ligands and binding sites

KM0 · 8-(benzyloxy)-5-chloroquinoline · ligand · 8 copies · chains A, B, C, D, M, N, O, P, Q, R, U, V
GOL · Glycerol · additive · 11 copies · chains A, B, D, E, C, F, G, H, J, I, M, N, O, P, R, Q, S, T, U, V, W, X

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	1001	0.82	0.83	93	GOL
2	1047	0.81	0.82	97	GOL
3	960	0.81	0.82	94	GOL
4	1134	0.81	0.82	106	GOL
5	114	0.75	0.95	30	KM0

Interfaces

34 interfaces between chains.

E–F · 1423 Å² buried · 17 hydrogen bonds · protein-protein
W–X · 1410 Å² buried · 13 hydrogen bonds · protein-protein
G–H · 1408 Å² buried · 11 hydrogen bonds · protein-protein
Q–R · 1407 Å² buried · 13 hydrogen bonds · protein-protein
K–L · 1401 Å² buried · 14 hydrogen bonds · protein-protein

Compared structures

3AZA · Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Plasmodium falciparum in… · 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 Q965D7
Elsewhere: RCSB PDB 3AZA · PDBe 3AZA · UniProt Q965D7

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