Structure of PDB 3vbd Chain A Binding Site BS02

Receptor Information
>3vbd Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYD
QATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDG
QGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSA
KPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPL
LECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKN
RQIKASFK
Ligand information
Ligand ID0FZ
InChIInChI=1S/C16H16N2O3S/c1-21-13-4-7-15-12(10-13)8-9-18-16(15)11-2-5-14(6-3-11)22(17,19)20/h2-7,10H,8-9H2,1H3,(H2,17,19,20)
InChIKeyRZQVMYVIRNCVDY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc2c(CCN=C2c3ccc(cc3)[S](N)(=O)=O)c1
ACDLabs 12.01O=S(=O)(N)c3ccc(C1=NCCc2cc(OC)ccc12)cc3
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)CCN=C2c3ccc(cc3)S(=O)(=O)N
FormulaC16 H16 N2 O3 S
Name4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
ChEMBLCHEMBL2048925
DrugBank
ZINCZINC000084757115
PDB chain3vbd Chain A Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vbd Synthesis, Structure-Activity Relationship Studies, and X-ray Crystallographic Analysis of Arylsulfonamides as Potent Carbonic Anhydrase Inhibitors.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		Q1092 H1094 H1119 F1131 L1198 T1199 T1200
Binding residue
(residue number reindexed from 1)		Q90 H92 H117 F128 L195 T196 T197
Annotation score1
Binding affinityMOAD: Ki=8.6nM
PDBbind-CN: -logKd/Ki=8.07,Ki=8.6nM
BindingDB: Ki=8.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) H1064 H1094 H1096 E1106 H1119 T1199
Catalytic site (residue number reindexed from 1) H62 H92 H94 E104 H117 T196
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3vbd, PDBe:3vbd, PDBj:3vbd
PDBsum3vbd
PubMed22443141
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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