MolNFT v1 · #61039 · protein
CIAP1-BIR3 in complex with N-terminal peptide from caspase- 9 (atpfqe)
3D9T · Baculoviral iap repeat-containing protein 2: “CIAP1-BIR3 in complex with N-terminal peptide from caspase- 9 (atpfqe)”. X-ray diffraction, 1 ligand (ZN), 1 pocket (best druggability 0.54). MolNFT v1 #61039 on GenesisL1: 3D structure…
- PDB
- 3D9T
- Type
- protein
- Length
- 195 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Baculoviral iap repeat-containing protein 2; Caspase-9
- EC
- 3.4.22.62
- UniProt
- Q13490, P55211
- Ligands
- ZN
- Pockets
- 1 · best druggability 0.54
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Baculoviral iap repeat-containing protein 2 | protein | 90 | 46% helix, 11% strand | Q13490 |
| B | Baculoviral iap repeat-containing protein 2 | protein | 95 | 44% helix, 11% strand | Q13490 |
| C | Caspase-9 (EC 3.4.22.62) | protein | 4 | 0% helix, 50% strand | P55211 |
| D | Caspase-9 (EC 3.4.22.62) | protein | 6 | 0% helix, 50% strand | P55211 |
Ligands and binding sites
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 143 | 0.54 | 0.81 | 21 | empty |
Interfaces
4 interfaces between chains.
- A–B · 555 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 395 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 361 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 21 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3D9T · CIAP1-BIR3 in complex with N-terminal peptide from Caspase-9 (ATPFQE) · the same entry in another collection · chain D against D, TM-score 1.00
- Q13490 · AlphaFold monomer V2.0 prediction for baculoviral iap repeat- containing protein 2… · a predicted model of the same protein · chain B against A, TM-score 0.97
- P55211 · AlphaFold monomer V2.0 prediction for caspase-9 (P55211) · a predicted model of the same protein · chain C against A, TM-score 0.87
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 Q13490
- Every structure of UniProt P55211
- Elsewhere: RCSB PDB 3D9T · PDBe 3D9T · UniProt Q13490 · UniProt P55211
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