Structure of PDB 6t5p Chain C Binding Site BS02

Receptor Information

>6t5p Chain C (length=261) Species: 9606 (Homo sapiens)

KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYN
LSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHG
SEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFN
PSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPC
NPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKF
DERLVYTSFSQ

Ligand information

• Ligand ID: VD8
• InChI: InChI=1S/C14H23NO2S/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)18(15,16)17/h7-9H,1-6H3,(H2,15,16,17)
• InChIKey: JHNRXWPREULLAE-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)(C)c1cc(cc(c1)S(=O)(=O)N)C(C)(C)C
  CACTVS 3.385: CC(C)(C)c1cc(cc(c1)[S](N)(=O)=O)C(C)(C)C
• Formula: C14 H23 N O2 S
• Name: 3,5-di~{tert}-butylbenzenesulfonamide
• ZINC: ZINC000000284491
• PDB chain: 6t5p Chain C Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6t5p Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): Q89 H91 H93 H117 V119 L197 T198 T199
• Binding residue (residue number reindexed from 1): Q87 H89 H91 H115 V117 L195 T196 T197
• Annotation score: 1
• Binding affinity: MOAD: Kd=5.9uM

Enzymatic activity

• Catalytic site (original residue number in PDB): H66 H91 H93 E104 H117 T198
• Catalytic site (residue number reindexed from 1): H64 H89 H91 E102 H115 T196
• 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:6t5p, PDBe:6t5p, PDBj:6t5p
• PDBsum: 6t5p
• PubMed: 32971003
• UniProt: O43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)