Structure of PDB 4cdf Chain A Binding Site BS01

Receptor Information

>4cdf Chain A (length=120) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTA
YDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTG
WVHDVLGRNWACFTGKKVGT

Ligand information

Ligand ID

W2C

InChI

InChI=1S/C22H24N4O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(14-24)26-22(28)21-12-20(27)9-10-25-21/h1-8,14,19-21,24-25,27H,9-12H2,(H,26,28)/b24-14+/t19-,20-,21-/m0/s1

InChIKey

IOCQAXABAZCRSK-QCXLXSPFSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](CCN3)O
OpenEye OEToolkits 1.9.2	c1cc(ccc1CC(C=N)NC(=O)C2CC(CCN2)O)c3ccc(cc3)C#N
CACTVS 3.385	O[CH]1CCN[CH](C1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
CACTVS 3.385	O[C@H]1CCN[C@@H](C1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
ACDLabs 12.01	O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCC(O)C3

Formula

C22 H24 N4 O2

Name

(2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide

ChEMBL

DrugBank

ZINC

PDB chain

4cdf Chain B Residue 1369 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4cdf Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	D1 P3
Binding residue (residue number reindexed from 1)	D1 P3
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.4.14.1: dipeptidyl-peptidase I.

External links

PDB	RCSB:4cdf, PDBe:4cdf, PDBj:4cdf
PDBsum	4cdf
PubMed	24592859
UniProt	P53634\|CATC_HUMAN Dipeptidyl peptidase 1 (Gene Name=CTSC)

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