Structure of PDB 5jna Chain B Binding Site BS02

Receptor Information
>5jna Chain B (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HWCYEVQAESSNYPCLVPVKWGGNCQKDRQSPINIVTTKAKVDKKLGRFF
FSGYDKKQTWTVQNNGHSVMMLLENKASISGGGLPAPYQAKQLHLHWSDL
PYKGSEHSLDGEHFAMEMHIVHEKEKGTDPEDEIAVLAFLVEAGTQVNEG
FQPLVEALSNIPKPEMSTTMAESSLLDLLPKEEKLRHYFRYLGSLTTPTC
DEKVVWTVFREPIQLHREQILAFSQKLYYDKEQTVSMKDNVRPLQQLGQR
TVIKS
Ligand information
Ligand IDTOR
InChIInChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
InChIKeyKJADKKWYZYXHBB-XBWDGYHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C
ACDLabs 10.04O=S(=O)(OCC23OCC1OC(OC1C3OC(O2)(C)C)(C)C)N
CACTVS 3.341CC1(C)O[C@@H]2CO[C@@]3(CO[S](N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
OpenEye OEToolkits 1.5.0CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C
CACTVS 3.341CC1(C)O[CH]2CO[C]3(CO[S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1
FormulaC12 H21 N O8 S
Name[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate;
topiramate
ChEMBLCHEMBL220492
DrugBankDB00273
ZINCZINC000095616603
PDB chain5jna Chain B 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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PDB5jna Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N62 S65 Q92 H94 L198 T199 T200
Binding residue
(residue number reindexed from 1)		N65 S68 Q92 H94 L195 T196 T197
Annotation score1
Binding affinityBindingDB: Ki=4900nM
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 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
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Cellular Component
External links
PDB RCSB:5jna, PDBe:5jna, PDBj:5jna
PDBsum5jna
PubMed28975383
UniProtP22748|CAH4_HUMAN Carbonic anhydrase 4 (Gene Name=CA4)

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