Structure of PDB 4coq Chain B Binding Site BS02

Receptor Information

>4coq Chain B (length=226) Species: 648996 (Thermovibrio ammonificans HB-1)

GGAHWGYSGSIGPEHWGDLSPEYLMCKIGKNQSPIDINSADAVKACLAPV
SVYYVSDAKYVVNNGHTIKVVMGGRGYVVVDGKRFYLKQFHFHAPSEHTV
NGKHYPFEAHFVHLDKNGNITVLGVFFKVGKENPELEKVWRVMPEEPGQK
RHLTARIDPEKLLPENRDYYRYSGSLTTPPCSEGVRWIVFKEPVEMSREQ
LEKFRKVMGFDNNRPVQPLNARKVMK

Ligand information

• Ligand ID: SAN
• InChI: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
• InChIKey: FDDDEECHVMSUSB-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1N)S(=O)(=O)N
  CACTVS 3.341: Nc1ccc(cc1)[S](N)(=O)=O
  ACDLabs 10.04: O=S(=O)(c1ccc(N)cc1)N
• Formula: C6 H8 N2 O2 S
• Name: SULFANILAMIDE
• ChEMBL: CHEMBL21
• DrugBank: DB00259
• ZINC: ZINC000000002101
• PDB chain: 4coq Chain B Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4coq The Structure of a Tetrameric [Alpha]-Carbonic Anhydrase from Thermovibrio Ammonificans Reveals a Core Formed Around Intermolecular Disulfides that Contribute to its Thermostability
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): H112 H131 V133 L197 T198 T199
• Binding residue (residue number reindexed from 1): H91 H110 V112 L176 T177 T178
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H87 H112 H114 E118 H131 T198
• Catalytic site (residue number reindexed from 1): H66 H91 H93 E97 H110 T177
• Enzyme Commision number: 4.2.1.1: carbonic anhydrase.

Gene Ontology

Molecular Function

• GO:0004089 carbonate dehydratase activity
• GO:0008270 zinc ion binding

External links

• PDB: RCSB:4coq, PDBe:4coq, PDBj:4coq
• PDBsum: 4coq
• PubMed: 25286845
• UniProt: E8T502