Structure of PDB 3da2 Chain B Binding Site BS01

Receptor Information

>3da2 Chain B (length=257) Species: 9606 (Homo sapiens)

SWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDP
SSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDH
GSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEP
NSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPL
LESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKG
RKVRASF

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: 3da2 Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3da2 X-ray structure of human carbonic anhydrase 13 in complex with inhibitor.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): H97 H120
• Binding residue (residue number reindexed from 1): H93 H116
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H65 H95 H97 E107 H120 T200
• Catalytic site (residue number reindexed from 1): H61 H91 H93 E103 H116 T196
• 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:3da2, PDBe:3da2, PDBj:3da2
• PDBsum: 3da2
• UniProt: Q8N1Q1|CAH13_HUMAN Carbonic anhydrase 13 (Gene Name=CA13)