Research workbench
Structure of human BRCA1 brct in complex with atrip peptide
Analyse Structure of human BRCA1 brct in complex with atrip peptide in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4IGK
- Type
- protein
- Length
- 435 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Breast cancer type 1 susceptibility protein; Atrip peptide
- EC
- 6.3.2.-
- UniProt
- P38398, Q8WXE1
- Pockets
- 3 · best druggability 0.63
Structure
x-ray diffraction · 3 distinct chains · 34% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Breast cancer type 1 susceptibility protein (EC 6.3.2.-) | protein | 211 | 36% helix, 18% strand | P38398 |
| C | Atrip peptide | protein | 7 | 0% helix, 14% strand | Q8WXE1 |
| D | Atrip peptide | protein | 6 | 0% helix, 17% strand | Q8WXE1 |
Ligands and binding sites
- GOL · Glycerol · additive · 4 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 618 | 0.63 | 0.74 | 51 | empty |
| 2 | 59 | 0.31 | 0.76 | 14 | empty |
| 3 | 55 | 0.28 | 0.74 | 12 | empty |
Interfaces
3 interfaces between chains.
- B–D · 419 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 415 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 374 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 4IGK · Structure of human BRCA1 BRCT in complex with ATRIP peptide · the same entry in another collection · chain D against D, TM-score 1.00
- P38398 · AlphaFold monomer V2.0 prediction for breast cancer type 1 susceptibility protein (P38398) · a predicted model of the same protein · chain B against A, TM-score 0.99
- Q8WXE1 · AlphaFold monomer V2.0 prediction for atr-interacting protein (Q8WXE1) · a predicted model of the same protein · chain D against A, TM-score 0.67
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 P38398
- Every structure of UniProt Q8WXE1
- Elsewhere: RCSB PDB 4IGK · PDBe 4IGK · UniProt P38398 · UniProt Q8WXE1
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