Structure of PDB 3igp Chain A Binding Site BS02

Receptor Information
>3igp Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSY
DQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLD
GQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGS
AKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPP
LLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLK
NRQIKASFK
Ligand information
Ligand IDDT7
InChIInChI=1S/C11H16N2O4S/c1-16-10-5-8-3-4-13(18(12,14)15)7-9(8)6-11(10)17-2/h5-6H,3-4,7H2,1-2H3,(H2,12,14,15)
InChIKeyYDCHIXAESCPAOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)N
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OC)C[N@@](CC2)S(=O)(=O)N
ACDLabs 11.02O=S(=O)(N)N2Cc1c(cc(OC)c(OC)c1)CC2
FormulaC11 H16 N2 O4 S
Name6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide
ChEMBLCHEMBL1089044
DrugBank
ZINCZINC000036924410
PDB chain3igp Chain A Residue 263 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3igp Identification of 3,4-Dihydroisoquinoline-2(1H)-sulfonamides as Potent Carbonic Anhydrase Inhibitors: Synthesis, Biological Evaluation, and Enzyme-Ligand X-ray Studies.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H94 H119 V121 L198 T199 T200
Binding residue
(residue number reindexed from 1)		H93 H118 V120 L196 T197 T198
Annotation score1
Binding affinityMOAD: Ki=32.8nM
PDBbind-CN: -logKd/Ki=7.02,Ki=94.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H63 H93 H95 E105 H118 T197
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
4.2.1.69: cyanamide hydratase.
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:0018820 cyanamide hydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0002009 morphogenesis of an epithelium
GO:0006730 one-carbon metabolic process
GO:0015670 carbon dioxide transport
GO:0032230 positive regulation of synaptic transmission, GABAergic
GO:0032849 positive regulation of cellular pH reduction
GO:0038166 angiotensin-activated signaling pathway
GO:0044070 regulation of monoatomic anion transport
GO:0046903 secretion
GO:0051453 regulation of intracellular pH
GO:0070050 neuron cellular homeostasis
GO:2001150 positive regulation of dipeptide transmembrane transport
GO:2001225 regulation of chloride transport
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0043209 myelin sheath
GO:0045177 apical part of cell
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3igp, PDBe:3igp, PDBj:3igp
PDBsum3igp
PubMed20170095
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

[Back to BioLiP]