Structure of PDB 2bdz Chain A Binding Site BS02

Receptor Information
>2bdz Chain A (length=212) Species: 309130 (Jacaratia mexicana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YPESIDWREKGAVTPVKNQNPCGSCWAFSTVATIEGINKIITGQLISLSE
QELLDCERRSHGCDGGYQTTSLQYVVDNGVHTEREYPYEKKQGRCRAKDK
KGPKVYITGYKYVPANDEISLIQAIANQPVSVVTDSRGRGFQFYKGGIYE
GPCGTNTDHAVTAVGYGKTYLLLKNSWGPNWGEKGYIRIKRASGRSKGTC
GVYTSSFFPIKG
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 chain2bdz Chain D Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bdz Purification, crystallization and preliminary X-ray analysis of Mexicain
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K91 Q92
Binding residue
(residue number reindexed from 1)		K91 Q92
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 3.4.22.-
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:0005576 extracellular region
GO:0005615 extracellular space
GO:0005764 lysosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2bdz, PDBe:2bdz, PDBj:2bdz
PDBsum2bdz
PubMed
UniProtP84346|MEX1_JACME Mexicain

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