Structure of PDB 4hu1 Chain A Binding Site BS01

Receptor Information

>4hu1 Chain A (length=259) Species: 9606 (Homo sapiens)

LSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYD
PSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADD
HGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGE
PNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPP
LLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLK
GRKVRASFH

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 4hu1 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4hu1 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): H96 H98 H121
• Binding residue (residue number reindexed from 1): H92 H94 H117
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H66 H96 H98 E108 H121 T201
• Catalytic site (residue number reindexed from 1): H62 H92 H94 E104 H117 T197
• Enzyme Commision number: 4.2.1.1: carbonic anhydrase.

Gene Ontology

Molecular Function

• GO:0004089 carbonate dehydratase activity
• GO:0005515 protein binding
• GO:0008270 zinc ion binding
• GO:0016829 lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006730 one-carbon metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol
• GO:0043209 myelin sheath
• GO:0043231 intracellular membrane-bounded organelle

External links

• PDB: RCSB:4hu1, PDBe:4hu1, PDBj:4hu1
• PDBsum: 4hu1
• PubMed: 23394791
• UniProt: Q8N1Q1|CAH13_HUMAN Carbonic anhydrase 13 (Gene Name=CA13)