Structure of PDB 3da2 Chain A Binding Site BS02

Receptor Information
>3da2 Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSRLSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLS
IKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWG
SADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFL
QIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSL
TVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPP
QPLKGRKVRASF
Ligand information
Ligand ID4MD
InChIInChI=1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)
InChIKeyIPPUTOHDQOYDIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@@](Cc1ccc(cc1)Cl)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N
CACTVS 3.341CN(Cc1ccc(Cl)cc1)[S](=O)(=O)c2ccc(cc2)[S](N)(=O)=O
ACDLabs 10.04Clc1ccc(cc1)CN(C)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N
OpenEye OEToolkits 1.5.0CN(Cc1ccc(cc1)Cl)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N
FormulaC14 H15 Cl N2 O4 S2
NameN-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide
ChEMBL
DrugBankDB07115
ZINCZINC000009051936
PDB chain3da2 Chain A Residue 401 [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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PDB3da2 X-ray structure of human carbonic anhydrase 13 in complex with inhibitor.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Q93 H120 V122 F132 V144 L199 T200 V201
Binding residue
(residue number reindexed from 1)		Q94 H121 V123 F133 V145 L200 T201 V202
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H65 H95 H97 E107 H120 T200
Catalytic site (residue number reindexed from 1) H66 H96 H98 E108 H121 T201
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
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0043209 myelin sheath
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3da2, PDBe:3da2, PDBj:3da2
PDBsum3da2
PubMed
UniProtQ8N1Q1|CAH13_HUMAN Carbonic anhydrase 13 (Gene Name=CA13)

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