MolNFT v1 · #14637 · protein
E. COLI enoyl reductase in complex with NAD and SB611113
1MFP · Enoyl-[acyl-carrier-protein] reductase [NADH]: “E. COLI enoyl reductase in complex with NAD and SB611113”. X-ray diffraction, 3 ligands (NAD, IDN, SO4), 5 pockets (best druggability 0.80). MolNFT v1 #14637 on GenesisL1: 3D…
- PDB
- 1MFP
- Type
- protein
- Length
- 516 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- P29132
- Ligands
- NAD, IDN, SO4
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 258 | 49% helix, 14% strand | P29132 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- IDN · (E)-N-methyl-N-(1-methyl-1H-indol-3-ylmethyl)-3-(7-oxo-5,6,7,8-tetrahydro-[1,8]naphthyridin-3-yl)-acrylamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 581 | 0.80 | 0.86 | 49 | NAD, IDN |
| 2 | 590 | 0.80 | 0.86 | 52 | NAD, IDN |
| 3 | 97 | 0.41 | 0.77 | 25 | empty |
| 4 | 86 | 0.40 | 0.78 | 12 | empty |
| 5 | 72 | 0.33 | 0.75 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 1716 Ų buried · 47 hydrogen bonds · protein-protein
Compared structures
- 1MFP · E. coli Enoyl Reductase in complex with NAD and SB611113 · 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 P29132
- Elsewhere: RCSB PDB 1MFP · PDBe 1MFP · UniProt P29132
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