Structure of PDB 4cdd Chain A Binding Site BS01

Receptor Information
>4cdd Chain A (length=118) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTA
YDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTG
WVHDVLGRNWACFTGKKV
Ligand information
Ligand IDGDI
InChIInChI=1S/C22H24N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,15,20-21,24-25H,1-3,12-13H2,(H,26,27)/b24-15+/t20-,21-/m0/s1
InChIKeyKWNFNOGHHWZOOZ-LZZAFKOHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N=C[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCCN3
OpenEye OEToolkits 1.9.2[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCCN3
ACDLabs 12.01O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCCC3
OpenEye OEToolkits 1.9.2c1cc(ccc1CC(C=N)NC(=O)C2CCCCN2)c3ccc(cc3)C#N
CACTVS 3.385N=C[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCCN3
FormulaC22 H24 N4 O
Name(2S)-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]PIPERIDINE-2-CARBOXAMIDE
ChEMBL
DrugBank
ZINC
PDB chain4cdd Chain B Residue 1369 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4cdd Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		D1 P3
Binding residue
(residue number reindexed from 1)		D1 P3
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.14.1: dipeptidyl-peptidase I.
External links
PDB RCSB:4cdd, PDBe:4cdd, PDBj:4cdd
PDBsum4cdd
PubMed24592859
UniProtP53634|CATC_HUMAN Dipeptidyl peptidase 1 (Gene Name=CTSC)

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