Structure of PDB 5ipz Chain C Binding Site BS02

Receptor Information
>5ipz Chain C (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESHWCYEVQAESSNYPCLVPVKWGGNCQKDRQSPINIVTTKAKVDKKLGR
FFFSGYDKKQTWTVQNNGHSVMMLLENKASISGGGLPAPYQAKQLHLHWS
DLPYKGSEHSLDGEHFAMEMHIVHEKEKGPEDEIAVLAFLVEAGTQVNEG
FQPLVEALSNIPKPEMSTTMAESSLLDLLPKEEKLRHYFRYLGSLTTPTC
DEKVVWTVFREPIQLHREQILAFSQKLYYDKEQTVSMKDNVRPLQQLGQR
TVIKS
Ligand information
Ligand ID6CC
InChIInChI=1S/C9H8ClN3O2S2/c10-6-2-1-5(3-8(6)17(12,14)15)7-4-16-9(11)13-7/h1-4H,(H2,11,13)(H2,12,14,15)
InChIKeyYZFWRSMMUCDYLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1scc(n1)c2ccc(Cl)c(c2)[S](N)(=O)=O
OpenEye OEToolkits 2.0.4c1cc(c(cc1c2csc(n2)N)S(=O)(=O)N)Cl
ACDLabs 12.01c2c(c1cc(c(Cl)cc1)S(=O)(=O)N)nc(N)s2
FormulaC9 H8 Cl N3 O2 S2
Name5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain5ipz Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ipz Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N69 Q96 H98 H123 L205 T206 T207 W216
Binding residue
(residue number reindexed from 1)		N67 Q94 H96 H121 L195 T196 T197 W206
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H71 H98 H100 E110 H123 T206
Catalytic site (residue number reindexed from 1) H69 H96 H98 E108 H121 T196
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ipz, PDBe:5ipz, PDBj:5ipz
PDBsum5ipz
PubMed28975383
UniProtP22748|CAH4_HUMAN Carbonic anhydrase 4 (Gene Name=CA4)

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