Structure of PDB 6zr8 Chain A Binding Site BS02

Receptor Information
>6zr8 Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSV
SYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGS
LDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKV
GSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTT
PPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQP
LKNRQIKASF
Ligand information
Ligand IDQOZ
InChIInChI=1S/C25H28N4O3S/c26-33(31,32)23-13-11-22(12-14-23)27-24(30)19-28-15-17-29(18-16-28)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2,(H,27,30)(H2,26,31,32)
InChIKeyMZCJQCUNQFZSCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CC(=O)Nc4ccc(cc4)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1
FormulaC25 H28 N4 O3 S
Name2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide
ChEMBLCHEMBL4091108
DrugBank
ZINC
PDB chain6zr8 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6zr8 The crystal structures of 2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II and VII provide insights into selective CA inhibitor development
Resolution1.79 Å
Binding residue
(original residue number in PDB)		H94 H119 L198 T199 T200 P202
Binding residue
(residue number reindexed from 1)		H95 H120 L198 T199 T200 P202
Annotation score1
Binding affinityBindingDB: Ki=43nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H65 H95 H97 E107 H120 T199
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:6zr8, PDBe:6zr8, PDBj:6zr8
PDBsum6zr8
PubMed
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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