Structure of PDB 1i9m Chain A Binding Site BS02
Receptor Information
>1i9m Chain A (length=258) Species:
9606
(Homo sapiens) [
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HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYD
QATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDG
QGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSA
KPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPL
LECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKN
RQIKASFK
Ligand information
Ligand ID
INW
InChI
InChI=1S/C14H12F2N2O3S/c15-11-4-1-10(13(16)7-11)8-18-14(19)9-2-5-12(6-3-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
InChIKey
NTDFJEKGSGSXME-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
Fc1cc(F)ccc1CNC(=O)c2ccc(cc2)S(=O)(=O)N
OpenEye OEToolkits 1.5.0
c1cc(ccc1C(=O)NCc2ccc(cc2F)F)S(=O)(=O)N
CACTVS 3.341
N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2F
Formula
C14 H12 F2 N2 O3 S
Name
4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]-BENZAMIDE
ChEMBL
DrugBank
DB04180
ZINC
PDB chain
1i9m Chain A Residue 555 [
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Receptor-Ligand Complex Structure
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PDB
1i9m
Fluoroaromatic-fluoroaromatic interactions between inhibitors bound in the crystal lattice of human carbonic anhydrase II.
Resolution
1.84 Å
Binding residue
(original residue number in PDB)
Q92 H94 H96 H119 V121 L198 T199 T200 P202 W209
Binding residue
(residue number reindexed from 1)
Q90 H92 H94 H117 V119 L195 T196 T197 P199 W206
Annotation score
1
Binding affinity
MOAD
: Kd=3.3nM
PDBbind-CN
: -logKd/Ki=8.48,Kd=3.3nM
Enzymatic activity
Catalytic site (original residue number in PDB)
H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1)
H62 H92 H94 E104 H117 T196
Enzyme Commision number
4.2.1.1
: carbonic anhydrase.
4.2.1.69
: cyanamide hydratase.
Gene Ontology
Molecular Function
GO:0004064
arylesterase activity
GO:0004089
carbonate dehydratase activity
GO:0005515
protein binding
GO:0008270
zinc ion binding
GO:0016829
lyase activity
GO:0018820
cyanamide hydratase activity
GO:0046872
metal ion binding
Biological Process
GO:0002009
morphogenesis of an epithelium
GO:0006730
one-carbon metabolic process
GO:0015670
carbon dioxide transport
GO:0032230
positive regulation of synaptic transmission, GABAergic
GO:0032849
positive regulation of cellular pH reduction
GO:0038166
angiotensin-activated signaling pathway
GO:0044070
regulation of monoatomic anion transport
GO:0046903
secretion
GO:0051453
regulation of intracellular pH
GO:0070050
neuron cellular homeostasis
GO:2001150
positive regulation of dipeptide transmembrane transport
GO:2001225
regulation of chloride transport
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0005886
plasma membrane
GO:0043209
myelin sheath
GO:0045177
apical part of cell
GO:0070062
extracellular exosome
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1i9m
,
PDBe:1i9m
,
PDBj:1i9m
PDBsum
1i9m
PubMed
11572683
UniProt
P00918
|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)
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