PDB Entry (2clc) |
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PDB ID: 2clc | Resolution: 1.3 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16698776 | DOI: 10.1529/BIOPHYSJ.105.078931 | |
Protein |
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Protein Name: GTPase HRas | |
Uniprot ID/ACC: P01112 (RASH_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: HRAS | Gene ID: 3265 |
Protein Class: SIGNALING PROTEIN |
Ligand |
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Ligand Name: N,N′-dimethyl-N-(iodoacetyl)-N′-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)ethylenediamine | ||
Canonical SMILES: ICC(=O)N(C)CCN(C)c1ccc([N+]([O-])=O)c(c12)non2 | ||
Standard InChI: InChI=1S/C12H14IN5O4/c1-16(5-6-17(2)10(19)7-13)8-3-4-9(18(20)21)12-11(8)14-22-15-12/h3-4H,5-7H2,1-2H3 | ||
HET Code: XY2 | PubChem: 2762639 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C12H14IN5O4 | Mol. Weight: 419.00906 | logP: 1.4606 |
HBD: 0 | HBA: 7 | |
#Rotatable Bonds: 6 | TPSA: 105.61 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aliphatic Subsititution | CYS 32 | X | 127.01 | 9.86 | Halomethyl Carbonyl |
Binding Affinity |
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