PDB Entry (1f42)
PDB ID: 1f42 Resolution: 2.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 10899108 DOI: 10.1093/emboj/19.14.3530
Protein
Protein Name: Interleukin-12 subunit beta
Uniprot ID/ACC: P29460 (IL12B_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: IL12B Gene ID: 3593
Protein Class: SIGNALING PROTEIN
Ligand
Ligand Name:   5-MERCAPTO-2-NITRO-BENZOIC ACID
Canonical SMILES:   OC(=O)c1cc(S)ccc1[N+]([O-])=O
Standard InChI:   InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)
HET Code:   MNB PubChem:   123648
DrugBank:   DB02763 ChEMBL:   CHEMBL1234388
Molecular Formula:   C7H5NO4S Mol. Weight:   198.99393 logP:   1.5817
HBD:   2 HBA:   4
#Rotatable Bonds:   2 TPSA:   80.44
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Disulfide Formation CYS 177 A 86.33 99.99 Thiol
Binding Affinity
-