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Structure of PDB 6ugp Chain A Binding Site BS03

Receptor Information >6ugp Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR QIKASFK

Ligand information Ligand ID Q7A InChI InChI=1S/C7H5ClN2O3S/c8-4-2-1-3-5-6(4)9-7(11)10-14(5,12)13/h1-3H,(H2,9,10,11) InChIKey LHWAXFMPTHUVQY-UHFFFAOYSA-N SMILES Software SMILES ACDLabs 12.01 O=C2NS(=O)(=O)c1c(c(ccc1)Cl)N2 CACTVS 3.385 Clc1cccc2c1NC(=O)N[S]2(=O)=O OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)Cl)NC(=O)NS2(=O)=O Formula C7 H5 Cl N2 O3 S Name 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione ChEMBL CHEMBL4550437 DrugBank ZINC PDB chain 6ugp Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 6ugp A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. Resolution 1.306 Å Binding residue (original residue number in PDB) K111 K112 K113 Binding residue (residue number reindexed from 1) K108 K109 K110 Annotation score 1 Binding affinity MOAD: Ki=685.5nM PDBbind-CN: -logKd/Ki=6.16,Ki=685.5nM BindingDB: Ki=686nM

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 T195 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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