Structure of PDB 1rj6 Chain A Binding Site BS02

Receptor Information
>1rj6 Chain A (length=259) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHWTYEGPHGQDHWPTSYPECGGDAQSPINIQTDSVIFDPDLPAVQPHGY
DQLGTEPLDLHNNGHTVQLSLPPTLHLGGLPRKYTAAQLHLHWGQRGSLE
GSEHHINSEATAAELHVVHYDSQSYSSLSEAAQKPQGLAVLGILIEVGET
ENPAYDHILSRLHEIRYKDQKTSVPPFSVRELFPQQLEQFFRYNGSLTTP
PCYQSVLWTVFNRRAQISMGQLEKLQETLSSTEEDPSEPLVQNYRVPQPL
NQRTIFASF
Ligand information
Ligand IDAZM
InChIInChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
InChIKeyBZKPWHYZMXOIDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Nc1nnc(s1)S(=O)(=O)N
CACTVS 3.341CC(=O)Nc1sc(nn1)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(c1nnc(s1)NC(=O)C)N
FormulaC4 H6 N4 O3 S2
Name5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
ChEMBLCHEMBL20
DrugBankDB00819
ZINCZINC000003813042
PDB chain1rj6 Chain A Residue 400 [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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PDB1rj6 Expression, assay, and structure of the extracellular domain of murine carbonic anhydrase XIV: implications for selective inhibition of membrane-associated isozymes.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		H94 L198 T199 T200
Binding residue
(residue number reindexed from 1)		H90 L197 T198 T199
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H65 H90 H92 E103 H116 T198
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding

View graph for
Molecular Function
External links
PDB RCSB:1rj6, PDBe:1rj6, PDBj:1rj6
PDBsum1rj6
PubMed14660577
UniProtQ9WVT6|CAH14_MOUSE Carbonic anhydrase 14 (Gene Name=Ca14)

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