Structure of PDB 6ycd Chain A Binding Site BS01

Receptor Information
>6ycd Chain A (length=215) Species: 4615 (Ananas comosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPQSIDWRDSGAVTSVKNQGRCGSCWAFASIATVESIYKIKRGNLVSLSE
QQVLDCAVSYGCKGGWINKAYSFIISNKGVASAAIYPYKAAKGTCKTNGV
PNSAYITRYTYVQRNNERNMMYAVSNQPIAAALDASGNFQHYKRGVFTGP
CGTRLNHAIVIIGYGQDSSGKKFWIVRNSWGAGWGEGGYIRLARDVSSSF
GLCGIAMDPLYPTLQ
Ligand information
Ligand IDTCK
InChIInChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1
InChIKeyRDFCSSHDJSZMTQ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[C@@H](CCCCN)C(=O)CCl
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)S(=O)(=O)NC(CCCCN)C(=O)CCl
ACDLabs 12.01O=S(=O)(NC(C(=O)CCl)CCCCN)c1ccc(cc1)C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[CH](CCCCN)C(=O)CCl
FormulaC14 H21 Cl N2 O3 S
NameN-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide;
Tos-Lys-CH2Cl
ChEMBLCHEMBL466465
DrugBankDB08603
ZINCZINC000001532775
PDB chain6ycd Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ycd Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		Q19 G23 C25 K63 A135 S136 N156 H157 W180
Binding residue
(residue number reindexed from 1)		Q19 G23 C25 K63 A135 S136 N156 H157 W180
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H157 N178
Catalytic site (residue number reindexed from 1) Q19 C25 H157 N178
Enzyme Commision number 3.4.22.31: ananain.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:6ycd, PDBe:6ycd, PDBj:6ycd
PDBsum6ycd
PubMed33177555
UniProtP80884|ANAN_ANACO Ananain (Gene Name=AN1)

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