MolNFT v1 · #188672 · protein
Crystal structure of penicillin-binding protein 1A (PBP1A) from chlamydia trachomatis
7U4H: “Crystal structure of penicillin-binding protein 1A (PBP1A) from chlamydia trachomatis”. X-ray diffraction, 2 ligands (MG, CL), 11 pockets (best druggability 0.60). MolNFT v1 #188672 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7U4H
- Type
- protein
- Length
- 1,148 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Penicillin-binding protein 1A (PBP1A)
- Ligands
- MG, CL
- Pockets
- 11 · best druggability 0.60
Structure
x-ray diffraction · 2 distinct chains · 26% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Penicillin-binding protein 1A (PBP1A) | protein | 576 | 26% helix, 26% strand | — |
| B | Penicillin-binding protein 1A (PBP1A) | protein | 572 | 26% helix, 26% strand | — |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 253 | 0.60 | 0.80 | 29 | empty |
| 2 | 274 | 0.59 | 0.78 | 29 | empty |
| 3 | 143 | 0.56 | 0.81 | 27 | empty |
| 4 | 302 | 0.53 | 0.74 | 40 | empty |
| 5 | 213 | 0.53 | 0.77 | 29 | EPE |
Interfaces
1 interface between chains.
- A–B · 236 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 7U4H · Crystal Structure of Penicillin-binding protein 1A (Pbp1a) from Chlamydia trachomatis · 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
- Elsewhere: RCSB PDB 7U4H · PDBe 7U4H
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