PDB Entry (2clc)
PDB ID: 2clc Resolution: 1.3 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16698776 DOI: 10.1529/BIOPHYSJ.105.078931
Protein
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
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
-