Structure of PDB 6ic7 Chain B Binding Site BS01

Receptor Information
>6ic7 Chain B (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLPTSWDWRNVHGINFVSPVRNQASCGSCYSFASMGMLEARIRILTNNSQ
TPILSPQEVVSCSQYAQGCEGGFPYLIAGKYAQDFGLVEEACFPYTGTDS
PCKMKEDCFRYYSSEYHYVGGFYGGCNEALMKLELVHHGPMAVAFEVYDD
FLHYKKGIYHHT
Ligand information
Ligand IDH9H
InChIInChI=1S/C28H35N5O3S/c1-32-15-17-33(18-16-32)37(35,36)24-11-9-22(10-12-24)21-5-7-23(8-6-21)25-19-28(25,20-29)31-26(34)27(30)13-3-2-4-14-27/h5-12,25H,2-4,13-19,30H2,1H3,(H,31,34)/t25-,28+/m1/s1
InChIKeySWZRIDKYXBZXMW-NAKRPHOHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)C5(N)CCCCC5)C#N
CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@]4(NC(=O)C5(N)CCCCC5)C#N
OpenEye OEToolkits 2.0.6CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)C4CC4(C#N)NC(=O)C5(CCCCC5)N
OpenEye OEToolkits 2.0.6CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@@]4(C#N)NC(=O)C5(CCCCC5)N
FormulaC28 H35 N5 O3 S
Name1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6ic7 Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ic7 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)		G232 C234 E275 G276 G277 F278
Binding residue
(residue number reindexed from 1)		G27 C29 E70 G71 G72 F73
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.11,IC50=78nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q228 C234
Catalytic site (residue number reindexed from 1) Q23 C29
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
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Biological Process
External links
PDB RCSB:6ic7, PDBe:6ic7, PDBj:6ic7
PDBsum6ic7
PubMed30978322
UniProtP53634|CATC_HUMAN Dipeptidyl peptidase 1 (Gene Name=CTSC)

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