Structure of PDB 6g5u Chain B Binding Site BS02

Receptor Information
>6g5u Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDP
SSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDH
GSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEP
NSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPL
LESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKG
RKVRASFH
Ligand information
Ligand IDENN
InChIInChI=1S/C11H14Cl2N2O3S/c1-2-3-4-15-11(16)7-5-10(19(14,17)18)9(13)6-8(7)12/h5-6H,2-4H2,1H3,(H,15,16)(H2,14,17,18)
InChIKeyKRIUYRKSVUBELV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCNC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N
CACTVS 3.385CCCCNC(=O)c1cc(c(Cl)cc1Cl)[S](N)(=O)=O
FormulaC11 H14 Cl2 N2 O3 S
Name~{N}-butyl-2,4-bis(chloranyl)-5-sulfamoyl-benzamide
ChEMBLCHEMBL4160149
DrugBank
ZINCZINC000027489295
PDB chain6g5u Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6g5u Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q94 H96 H121 V145 L200 T201 V202
Binding residue
(residue number reindexed from 1)		Q89 H91 H116 V140 L195 T196 V197
Annotation score1
Binding affinityMOAD: Kd=6.3nM
PDBbind-CN: -logKd/Ki=6.40,Kd=395nM
BindingDB: Kd=5.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H96 H98 E108 H121 T201
Catalytic site (residue number reindexed from 1) H61 H91 H93 E103 H116 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
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0043209 myelin sheath
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6g5u, PDBe:6g5u, PDBj:6g5u
PDBsum6g5u
PubMed30006175
UniProtQ8N1Q1|CAH13_HUMAN Carbonic anhydrase 13 (Gene Name=CA13)

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