Structure of PDB 3f7b Chain A Binding Site BS02

Receptor Information
>3f7b Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESHWCYEVQAESSNYPCLVPVKWGGNCQKDRQSPINIVTTKAKVDKKLGR
FFFSGYDKKQTWTVQNNGHSVMMLLENKASISGGGLPAPYQAKQLHLHWS
DLPYKGSEHSLDGEHFAMEMHIVHEKEKGTSPEDEIAVLAFLVEAGTQVN
EGFQPLVEALSNIPKPEMSTTMAESSLLDLLPKEEKLRHYFRYLGSLTTP
TCDEKVVWTVFREPIQLHREQILAFSQKLYYDKEQTVSMKDNVRPLQQLG
QRTVIKS
Ligand information
Ligand IDAG5
InChIInChI=1S/C20H19N3O3S2/c21-28(25,26)17-13-18(19(24)22-12-11-15-7-3-1-4-8-15)20(23-14-17)27-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,22,24)(H2,21,25,26)
InChIKeyMGWPMEUXUFQQAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)c1cnc(Sc2ccccc2)c(c1)C(=O)NCCc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)c2cc(cnc2Sc3ccccc3)S(=O)(=O)N
ACDLabs 10.04O=S(=O)(c2cnc(Sc1ccccc1)c(c2)C(=O)NCCc3ccccc3)N
FormulaC20 H19 N3 O3 S2
NameN-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
ChEMBLCHEMBL1094898
DrugBank
ZINCZINC000039716028
PDB chain3f7b Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3f7b Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		N62 H64 S65 K91 Q92 H94 H96 H119 V121 I141 L198 T199 T200
Binding residue
(residue number reindexed from 1)		N67 H69 S70 K93 Q94 H96 H98 H121 V123 I136 L197 T198 T199
Annotation score1
Binding affinityMOAD: ic50=64nM
PDBbind-CN: -logKd/Ki=7.19,IC50=64nM
BindingDB: IC50=64nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H69 H96 H98 E108 H121 T198
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3f7b, PDBe:3f7b, PDBj:3f7b
PDBsum3f7b
PubMed20363633
UniProtP22748|CAH4_HUMAN Carbonic anhydrase 4 (Gene Name=CA4)

[Back to BioLiP]