Structure of PDB 1sp4 Chain A Binding Site BS01

Receptor Information
>1sp4 Chain A (length=48) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNG
Ligand information
Ligand IDEP2
InChIInChI=1S/C26H41N5O10/c1-13(2)9-15(22(34)28-11-18(32)27-12-19(33)40-5)29-23(35)20-21(41-20)24(36)30-16(10-14(3)4)25(37)31-8-6-7-17(31)26(38)39/h13-17,20-21H,6-12H2,1-5H3,(H,27,32)(H,28,34)(H,29,35)(H,30,36)(H,38,39)/t15-,16-,17-,20-,21-/m0/s1
InChIKeyLLLKOFOBLVPXQZ-RNEDXHKXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)CNC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[CH]1O[CH]1C(=O)N[CH](CC(C)C)C(=O)N2CCC[CH]2C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NCC(=O)NCC(=O)OC)NC(=O)C1C(O1)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NCC(=O)NCC(=O)OC)NC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O
ACDLabs 10.04O=C(NC(C(=O)N1C(C(=O)O)CCC1)CC(C)C)C2OC2C(=O)NC(C(=O)NCC(=O)NCC(=O)OC)CC(C)C
CACTVS 3.341COC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(O)=O
FormulaC26 H41 N5 O10
Namemethyl N-[(2S)-4-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-yl]carbonyl}-3-methylbutyl]amino}-2-hydroxy-4-oxobutanoyl]-L-leucylglycylglycinate;
NS-134
ChEMBLCHEMBL1232542
DrugBank
ZINCZINC000014961508
PDB chain1sp4 Chain B Residue 48 [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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PDB1sp4 Crystal structure of NS-134 in complex with bovine cathepsin B: a two-headed epoxysuccinyl inhibitor extends along the entire active-site cleft.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q23 G27 C29 W30
Binding residue
(residue number reindexed from 1)		Q23 G27 C29 W30
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.22.1: cathepsin B.
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:1sp4, PDBe:1sp4, PDBj:1sp4
PDBsum1sp4
PubMed15084146
UniProtP07688|CATB_BOVIN Cathepsin B (Gene Name=CTSB)

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