Structure of PDB 3ioq Chain A Binding Site BS01

Receptor Information
>3ioq Chain A (length=213) Species: 35926 (Vasconcellea cundinamarcensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPTSIDWRQKGAVTPVRNQGGCGSCWTFSSVAAVEGINKIVTGQLLSLSE
QELLDCERRSYGCRGGFPLYALQYVANSGIHLRQYYPYEGVQRQCRASQA
KGPKVKTDGVGRVPRNNEQALIQRIAIQPVSIVVEAKGRAFQNYRGGIFA
GPCGTSIDHAVAAVGYGNDYILIKNSWGTGWGEGGYIRIKRGSGNPQGAC
GVLSDSVFPTKNR
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 chain3ioq 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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PDB3ioq Purufication, crystallization and preliminary X-ray analysis of CMS1MS2: a cysteine proteinase from Carica candamarcensis latex
Resolution1.87 Å
Binding residue
(original residue number in PDB)		Q19 G23 C25 W26 Y61 R64 G65 G66 F67 D158 H159
Binding residue
(residue number reindexed from 1)		Q19 G23 C25 W26 Y61 R64 G65 G66 F67 D158 H159
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H159 N175
Catalytic site (residue number reindexed from 1) Q19 C25 H159 N175
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0005615 extracellular space
GO:0005764 lysosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ioq, PDBe:3ioq, PDBj:3ioq
PDBsum3ioq
PubMed
UniProtQ84XA1

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