Structure of PDB 6ycc Chain B Binding Site BS01

Receptor Information
>6ycc Chain B (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 IDE64
InChIInChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1
InChIKeyQPQNJAXBPHVASB-QWRGUYRKSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(=O)[C@H](CC(=O)O)O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NCCCCNC(=[NH2+])N)NC(=O)C(CC(=O)O)O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
ACDLabs 10.04O=C(O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[NH2+])\N)CC(C)C
FormulaC15 H30 N5 O5
NameN-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE
ChEMBL
DrugBankDB04276
ZINC
PDB chain6ycc Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ycc Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		Q19 G23 C25 W26 Y60 K63 G64 G65 N156 H157 A158
Binding residue
(residue number reindexed from 1)		Q19 G23 C25 W26 Y60 K63 G64 G65 N156 H157 A158
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:6ycc, PDBe:6ycc, PDBj:6ycc
PDBsum6ycc
PubMed33177555
UniProtP80884|ANAN_ANACO Ananain (Gene Name=AN1)

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