Structure of PDB 5gmm Chain B

Receptor sequence

>5gmmB (length=257) Species: 9606 (Homo sapiens)

DWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNP
ATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEH
GSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEA
NPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPL
YESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKG
RTVRASF

3D structure

• PDB: 5gmm Structural insight into the inhibition of carbonic anhydrase by the COX-2-selective inhibitor polmacoxib (CG100649).
• Chain: B
• Resolution: 2.003 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): H64 H94 H96 E106 H119 T199
• Catalytic site (residue number reindexed from 1): H61 H91 H93 E103 H116 T196
• Enzyme Commision number: 4.2.1.1: carbonic anhydrase.
  4.2.1.69: cyanamide hydratase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	ZN	B	H94 H96 H119	H91 H93 H116
BS02	949	B	H64 H94 H96 H119 L131 L198 T199 H200	H61 H91 H93 H116 L128 L195 T196 H197	MOAD: Kd=29.1uM
BS03	949	B	I60 V62 H67 Q92 K170	I57 V59 H64 Q89 K167	MOAD: Kd=29.1uM
BS04	949	B	Y20 A132 P202	Y17 A129 P199	MOAD: Kd=29.1uM

Gene Ontology

Molecular Function

• GO:0004064 arylesterase activity
• GO:0004089 carbonate dehydratase activity
• GO:0005515 protein binding
• GO:0008270 zinc ion binding
• GO:0016829 lyase activity
• GO:0016836 hydro-lyase activity
• GO:0018820 cyanamide hydratase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006730 one-carbon metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol
• GO:0070062 extracellular exosome

External links

• PDB: RCSB:5gmm, PDBe:5gmm, PDBj:5gmm
• PDBsum: 5gmm
• PubMed: 27475498
• UniProt: P00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)