Structure of PDB 5ku6 Chain D Binding Site BS01

Receptor Information
>5ku6 Chain D (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HWCYEVQAESSNYPCLVPVKWGGNCQKDRQSPINIVTTKAKVDKKLGRFF
FSGYDKKQTWTVQNNGHSVMMLLENKASISGGGLPAPYQAKQLHLHWSDL
PYKGSEHSLDGEHFAMEMHIVHEKEKGTSRNVKEAQDPEDEIAVLAFLVE
AGTQVNEGFQPLVEALSNIPKPEMSTTMAESSLLDLLPKEEKLRHYFRYL
GSLTTPTCDEKVVWTVFREPIQLHREQILAFSQKLYYDKEQTVSMKDNVR
PLQQLGQRTVIKS
Ligand information
Ligand IDMZM
InChIInChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4-
InChIKeyFLOSMHQXBMRNHR-DAXSKMNVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(=O)/N=C\1/N(N=C(S1)S(=O)(=O)N)C
OpenEye OEToolkits 2.0.4CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C
CACTVS 3.385CN1N=C(SC1=NC(C)=O)[S](N)(=O)=O
ACDLabs 12.01NS(=O)(=O)C=1S/C(N(N=1)C)=N\C(=O)C
FormulaC5 H8 N4 O3 S2
NameN-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide;
Methazolamide
ChEMBLCHEMBL288100
DrugBank
ZINCZINC000012503151
PDB chain5ku6 Chain D Residue 301 [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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PDB5ku6 Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q92 H94 H119 L198 T199 T200
Binding residue
(residue number reindexed from 1)		Q92 H94 H119 L203 T204 T205
Annotation score1
Binding affinityBindingDB: Ki=6200nM,IC50=205nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H67 H94 H96 E106 H119 T204
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0015701 bicarbonate transport
Cellular Component
GO:0005791 rough endoplasmic reticulum
GO:0005793 endoplasmic reticulum-Golgi intermediate compartment
GO:0005794 Golgi apparatus
GO:0005802 trans-Golgi network
GO:0005886 plasma membrane
GO:0009897 external side of plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane
GO:0030658 transport vesicle membrane
GO:0030667 secretory granule membrane
GO:0031526 brush border membrane
GO:0048471 perinuclear region of cytoplasm
GO:0070062 extracellular exosome
GO:0098552 side of membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ku6, PDBe:5ku6, PDBj:5ku6
PDBsum5ku6
PubMed28975383
UniProtP22748|CAH4_HUMAN Carbonic anhydrase 4 (Gene Name=CA4)

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