Structure of PDB 7apv Chain A Binding Site BS01

Receptor Information

>7apv Chain A (length=358) Species: 9606 (Homo sapiens)

FEGQMAEYPTISIDRFDRENLRARAYFLSHCHKDHMKGLRAPTLKRRLEC
SLKVYLYCSPVTKELLLTSPKYRFWKKRIISIEIETPTQISLVDEASGEK
EEIVVTLLPAGHCPGSVMFLFQGNNGTVLYTGDFRLAQGEAARMELLHSG
GRVKDIQSVYLDTTFCDPRFYQIPSREECLSGVLELVRSWITRSPYHVVW
LNCKAAYGYEYLFTNLSEELGVQVHVNKLDMFRNMPEILHHLTTDRNTQI
HACRHPKAEEYFQWSKLPCGITSRNRIPLHIISIKPSTMWFGERSRKTNV
IVRTGESSYRACFSFHSSYSEIKDFLSYLCPVNAYPNVIPVGTTMDKVVE
ILKPLCRS

Ligand information

• Ligand ID: 9F2
• InChI: InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8+/t9-,15-/m1/s1
• InChIKey: VAAUVRVFOQPIGI-TYHRLYECSA-N
• SMILES:
  CACTVS 3.385: CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)c4csc(N)n4
  OpenEye OEToolkits 2.0.6: CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O
  OpenEye OEToolkits 2.0.6: CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C([C@@H](C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O
  CACTVS 3.385: CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)c4csc(N)n4
• Formula: C18 H18 N8 O7 S3
• Name: Ceftriaxone
• ChEMBL: CHEMBL552182
• ZINC: ZINC000008584434
• PDB chain: 7apv Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7apv Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): H35 D37 H38 H115 D136 N205 K207 P289 S290 H319
• Binding residue (residue number reindexed from 1): H32 D34 H35 H112 D133 N202 K204 P286 S287 H316
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.-.-

External links

• PDB: RCSB:7apv, PDBe:7apv, PDBj:7apv
• PDBsum: 7apv
• PubMed: 34387696
• UniProt: Q96SD1|DCR1C_HUMAN Protein artemis (Gene Name=DCLRE1C)