Research workbench
Crystal structure of INHA(S94A) mutant in complex with oh-141
Analyse Crystal structure of INHA(S94A) mutant in complex with oh-141 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4BGI
- Type
- protein
- Length
- 1,558 residues
- Chains
- 6
- 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
- P9WGR1
- Ligands
- I4I, NAD
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, F | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 267 | 46% helix, 16% strand | P9WGR1 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 254 | 45% helix, 17% strand | P9WGR1 |
| D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 252 | 44% helix, 17% strand | P9WGR1 |
| E | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 251 | 43% helix, 17% strand | P9WGR1 |
Ligands and binding sites
- I4I · 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide · ligand · 3 copies · chains A, B, F
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 3 copies · chains C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 822 | 0.80 | 0.82 | 58 | I4I |
| 2 | 765 | 0.79 | 0.82 | 52 | I4I |
| 3 | 776 | 0.79 | 0.82 | 54 | I4I |
| 4 | 618 | 0.72 | 0.79 | 43 | NAD |
| 5 | 582 | 0.69 | 0.78 | 45 | NAD |
Interfaces
8 interfaces between chains.
- E–F · 1582 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 1465 Ų buried · 21 hydrogen bonds · protein-protein
- D–E · 1447 Ų buried · 20 hydrogen bonds · protein-protein
- D–F · 651 Ų buried · 7 hydrogen bonds · protein-protein
- B–F · 387 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4BGI · Crystal structure of InhA(S94A) mutant in complex with OH-141 · the same entry in another collection · chain F against F, TM-score 1.00
- P9WGR1 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH]… · a predicted model of the same protein · chain E against A, TM-score 0.98
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 P9WGR1
- Elsewhere: RCSB PDB 4BGI · PDBe 4BGI · UniProt P9WGR1
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