Structure of PDB 6ic5 Chain C Binding Site BS01

Receptor Information
>6ic5 Chain C (length=68) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFNPFELTNHAVLLVGYGTDSASGMDYWIVKNSWGTGWGENGYFRIRRGT
DECAIESIAVAATPIPKL
Ligand information
Ligand IDHB5
InChIInChI=1S/C28H33N5O3S2/c1-32-12-14-33(15-13-32)38(35,36)24-10-8-21(9-11-24)20-4-6-22(7-5-20)25-18-28(25,19-29)31-27(34)26(30)17-23-3-2-16-37-23/h2-11,16,19,25-26,29H,12-15,17-18,30H2,1H3,(H,31,34)/b29-19+/t25-,26+,28+/m1/s1
InChIKeyIYHCHKSSBYIGIM-JXCXCJIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@]4(NC(=O)[C@@H](N)Cc5sccc5)C=N
CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)[CH](N)Cc5sccc5)C=N
OpenEye OEToolkits 2.0.6CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)C4CC4(C=N)NC(=O)C(Cc5cccs5)N
OpenEye OEToolkits 2.0.6[H]/N=C/[C@]1(C[C@@H]1c2ccc(cc2)c3ccc(cc3)S(=O)(=O)N4CCN(CC4)C)NC(=O)[C@H](Cc5cccs5)N
FormulaC28 H33 N5 O3 S2
Name(2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide
ChEMBL
DrugBank
ZINC
PDB chain6ic5 Chain B Residue 403 [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]
PDB6ic5 Structure-based design and in vivo anti-arthritic activity evaluation of a potent dipeptidyl cyclopropyl nitrile inhibitor of cathepsin C.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T379 N380 I429
Binding residue
(residue number reindexed from 1)		T8 N9 I58
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.22,IC50=6nM
Enzymatic activity
Catalytic site (original residue number in PDB) H381 N403
Catalytic site (residue number reindexed from 1) H10 N32
Enzyme Commision number 3.4.14.1: dipeptidyl-peptidase I.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ic5, PDBe:6ic5, PDBj:6ic5
PDBsum6ic5
PubMed30978322
UniProtP53634|CATC_HUMAN Dipeptidyl peptidase 1 (Gene Name=CTSC)

[Back to BioLiP]