Structure of PDB 1qdq Chain A Binding Site BS01

Receptor Information
>1qdq 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
EVSAEDMLTCCGGECGDGCNGGEPSGAWNFWTKKGLVSGGLYNSHVGCRP
YSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYS
VANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIR
ILGWGVENGTPYWLVANSWNTDWGDNGFFKILRGQDHCGIESEIVAGMPC
T
Ligand information
Ligand ID074
InChIInChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
InChIKeyUDNIFTKCMDIXFC-ABHRYQDASA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(O)=O
ACDLabs 12.01O=C(N1C(C(=O)O)CCC1)C(NC(=O)CC(O)C(=O)NCCC)C(C)CC
OpenEye OEToolkits 1.7.0CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)O)O
CACTVS 3.370CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
OpenEye OEToolkits 1.7.0CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)O)O
FormulaC18 H31 N3 O6
Name[PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE;
CA-074;
[N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE]
ChEMBL
DrugBankDB02855
ZINCZINC000015894720
PDB chain1qdq Chain A Residue 254 [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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PDB1qdq Substrate specificity of bovine cathepsin B and its inhibition by CA074, based on crystal structure refinement of the complex.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		Q23 G27 C29 W30 G73 G74 H110 H111 G198 H199 W221
Binding residue
(residue number reindexed from 1)		Q23 G27 C29 W30 G71 G72 H108 H109 G196 H197 W219
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:1qdq, PDBe:1qdq, PDBj:1qdq
PDBsum1qdq
PubMed10739956
UniProtP07688|CATB_BOVIN Cathepsin B (Gene Name=CTSB)

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