PDB Entry (1f42) |
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PDB ID: 1f42 | Resolution: 2.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 10899108 | DOI: 10.1093/emboj/19.14.3530 | |
Protein |
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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 |
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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 |
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