Structure of PDB 1ito Chain A Binding Site BS01

Receptor Information
>1ito Chain A (length=251) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNVNV
EVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRP
YSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYS
VANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIR
ILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCGIESEIVAGMPC
T
Ligand information
Ligand IDE6C
InChIInChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1
InChIKeyKBIWEWPGBHKYML-RYUDHWBXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CC(C)C
CACTVS 3.341CC(C)CCNC(=O)[CH](CC(C)C)NC(=O)[CH](O)CC(O)=O
CACTVS 3.341CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CC(O)=O
OpenEye OEToolkits 1.5.0CC(C)CCNC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)O
OpenEye OEToolkits 1.5.0CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)O
FormulaC15 H28 N2 O5
NameN-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-BUTANE
ChEMBL
DrugBankDB04126
ZINCZINC000003874327
PDB chain1ito Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ito Structural basis for development of cathepsin B-specific noncovalent-type inhibitor: crystal structure of cathepsin B-E64c complex
Resolution2.286 Å
Binding residue
(original residue number in PDB)		Q23 G27 C29 W30 G73 G74 F75 H199 A200 E245
Binding residue
(residue number reindexed from 1)		Q23 G27 C29 W30 G71 G72 F73 H197 A198 E243
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q23 C29 H199 N219
Catalytic site (residue number reindexed from 1) Q23 C29 H197 N217
Enzyme Commision number 3.4.22.1: cathepsin B.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ito, PDBe:1ito, PDBj:1ito
PDBsum1ito
PubMed12044902
UniProtP07688|CATB_BOVIN Cathepsin B (Gene Name=CTSB)

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