MolNFT v1 · #188892 · protein
Integrin ALAPHIIBBETA3 complex with a gantofiban analog
7UKP · Integrin alpha-iib heavy chain: “Integrin ALAPHIIBBETA3 complex with a gantofiban analog”. X-ray diffraction, 8 ligands (NJ9, NAG, MAN), 20 pockets (best druggability 0.78). MolNFT v1 #188892 on GenesisL1: 3D structure, binding…
- PDB
- 7UKP
- Type
- protein
- Length
- 2,702 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Integrin alpha-iib heavy chain; Isoform beta-3C of integrin beta-3; 10E5 Fab heavy chain…
- UniProt
- P08514, P05106
- Ligands
- NJ9, NAG, MAN, BMA, CA, MN, SO4, CL
- Pockets
- 20 · best druggability 0.78
Structure
x-ray diffraction · 7 distinct chains · 12% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Integrin alpha-iib heavy chain | protein | 454 | 6% helix, 41% strand | P08514 |
| B | Isoform beta-3C of integrin beta-3 | protein | 466 | 23% helix, 30% strand | P05106 |
| C | Integrin alpha-iib heavy chain | protein | 453 | 5% helix, 41% strand | P08514 |
| D | Isoform beta-3C of integrin beta-3 | protein | 471 | 23% helix, 28% strand | P05106 |
| E | 10E5 Fab heavy chain | protein | 214 | 4% helix, 50% strand | — |
| F, L | 10E5 Fab light chain | protein | 214 | 5% helix, 47% strand | — |
| H | 10E5 Fab heavy chain | protein | 216 | 4% helix, 52% strand | — |
Ligands and binding sites
- NJ9 · 3-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid · ligand · 2 copies · chains A, B, C, D
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 10 copies · chains A, B, C, D
- MAN · alpha-D-mannopyranose · sugar · 3 copies · chains A, C
- BMA · beta-D-mannopyranose · sugar · 2 copies
- CA · Calcium ion · metal · 8 copies · chains A, C
- MN · Manganese (II) ion · metal · 4 copies · chains B, D
- SO4 · Sulfate ion · ion · 7 copies · chains A, C, D, L
- CL · Chloride ion · ion · chains C
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 | 658 | 0.78 | 0.83 | 52 | empty |
| 2 | 655 | 0.77 | 0.83 | 55 | empty |
| 3 | 666 | 0.75 | 0.81 | 63 | empty |
| 4 | 716 | 0.75 | 0.80 | 67 | empty |
| 5 | 1192 | 0.75 | 0.77 | 103 | NJ9 |
Interfaces
12 interfaces between chains.
- E–F · 2090 Ų buried · 18 hydrogen bonds · protein-protein
- H–L · 2035 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 1861 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 1820 Ų buried · 24 hydrogen bonds · protein-protein
- C–E · 665 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 37 disulfide, 6 glycan (disulfide, N-glycosylation).
Compared structures
- 7UKP · Integrin alpha IIB beta3 complex with a gantofiban analog · 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 P08514
- Every structure of UniProt P05106
- Elsewhere: RCSB PDB 7UKP · PDBe 7UKP · UniProt P08514 · UniProt P05106
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