7PJN
Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and inhibitor DS-1001B
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, C, D (A, C, D) | Isocitrate dehydrogenase [NADP] cytoplasmic | polymer | 422 | 47797.4 | 3 | UniProt (O75874) Pfam (PF00180) | Homo sapiens (Human) | IDH,Cytosolic NADP-isocitrate dehydrogenase,IDP,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase |
| 2 | B (B) | Isocitrate dehydrogenase [NADP] cytoplasmic | polymer | 422 | 47829.4 | 1 | UniProt (O75874) Pfam (PF00180) | Homo sapiens (Human) | IDH,Cytosolic NADP-isocitrate dehydrogenase,IDP,NADP(+)-specific ICDH,Oxalosuccinate decarboxylase |
| 3 | E, J, O, T (A, B, C, D) | (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid | non-polymer | 535.8 | 4 | Chemie (7SU) | |||
| 4 | F, I, L, Q, V (A, B, C, D) | CITRIC ACID | non-polymer | 192.1 | 5 | Chemie (CIT) | |||
| 5 | G, K, N, P, R... (A, B, C, D) | GLYCEROL | non-polymer | 92.1 | 6 | Chemie (GOL) | |||
| 6 | H, M, S, W (A, B, C, D) | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | non-polymer | 745.4 | 4 | Chemie (NDP) | |||
| 7 | AA, X, Y, Z (D, A, B, C) | water | water | 18.0 | 108 | Chemie (HOH) |
Sequence modifications
A, C, D: 1 - 414 (UniProt: O75874)
B: 1 - 414 (UniProt: O75874)
| PDB | External Database | Details |
|---|---|---|
| Cys 132 | Arg 132 | engineered mutation |
| Phe 280 | Ser 280 | engineered mutation |
| Leu 415 | - | expression tag |
| Glu 416 | - | expression tag |
| His 417 | - | expression tag |
| His 418 | - | expression tag |
| His 419 | - | expression tag |
| His 420 | - | expression tag |
| His 421 | - | expression tag |
| His 422 | - | expression tag |
| PDB | External Database | Details |
|---|---|---|
| Cys 132 | Arg 132 | engineered mutation |
| Phe 280 | Ser 280 | engineered mutation |
| Leu 415 | - | expression tag |
| Glu 416 | - | expression tag |
| His 417 | - | expression tag |
| His 418 | - | expression tag |
| His 419 | - | expression tag |
| His 420 | - | expression tag |
| His 421 | - | expression tag |
| His 422 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 191221.6 | |
| Non-Polymers* | Number of molecules | 19 |
| Total formula weight | 6638.0 | |
| All* | Total formula weight | 197859.6 |
