9U95
Crystal structure of KRAS-G12D/Q99L mutant in complex with MRTX-1133
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | Isoform 2B of GTPase KRas | polymer | 189 | 21589.2 | 2 | UniProt (P01116) Pfam (PF00071) | Homo sapiens (human) | GTPase KRAS,K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras |
| 2 | C, H (A, B) | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol | non-polymer | 600.6 | 2 | Chemie (6IC) PubChem (177366592) PubChem (162369732) PubChem (166603898) PubChem (166607374) PubChem (169273440) PubChem (169410089) PubChem (171346253) PubChem (156124857) PubChem (172156090) PubChem (166080707) PubChem (169041315) | |||
| 3 | D, I (A, B) | MAGNESIUM ION | non-polymer | 24.3 | 2 | Chemie (MG) PubChem (888) | |||
| 4 | E, J (A, B) | GUANOSINE-5'-DIPHOSPHATE | non-polymer | 443.2 | 2 | Chemie (GDP) PubChem (136073927) PubChem (135398619) PubChem (135402030) PubChem (135431654) PubChem (135566337) PubChem (135760556) PubChem (136026707) PubChem (136053418) PubChem (136663964) PubChem (136664748) PubChem (136759848) PubChem (136759849) PubChem (136759850) PubChem (136836636) PubChem (136847074) PubChem (172898537) | |||
| 5 | F, G, K (A, B) | GLYCEROL | non-polymer | 92.1 | 3 | Chemie (GOL) PubChem (753) | |||
| 6 | L (B) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 1 | Chemie (EDO) | |||
| 7 | M, N (A, B) | water | water | 18.0 | 228 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 169 (UniProt: P01116)
| PDB | External Database | Details |
|---|---|---|
| Met -19 | - | initiating methionine |
| Gly -18 | - | expression tag |
| Ser -17 | - | expression tag |
| Ser -16 | - | expression tag |
| His -15 | - | expression tag |
| His -14 | - | expression tag |
| His -13 | - | expression tag |
| His -12 | - | expression tag |
| His -11 | - | expression tag |
| His -10 | - | expression tag |
| Ser -9 | - | expression tag |
| Ser -8 | - | expression tag |
| Gly -7 | - | expression tag |
| Glu -6 | - | expression tag |
| Asn -5 | - | expression tag |
| Leu -4 | - | expression tag |
| Tyr -3 | - | expression tag |
| Phe -2 | - | expression tag |
| Gln -1 | - | expression tag |
| Gly 0 | - | expression tag |
| Asp 12 | Gly 12 | engineered mutation |
| Leu 99 | Gln 99 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 43178.4 | |
| Non-Polymers* | Number of molecules | 10 |
| Total formula weight | 2474.6 | |
| All* | Total formula weight | 45653.1 |
