Structure of PDB 2dc7 Chain A Binding Site BS01

Receptor Information

>2dc7 Chain A (length=251) Species: 9913 (Bos taurus)

LPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNVNV
EVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRP
YSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYS
VANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIR
ILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCGIESEIVAGMPC
T

Ligand information

• Ligand ID: 042
• InChI: InChI=1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1
• InChIKey: QMPAEYUADYAXIX-XFVKVHEMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC
  OpenEye OEToolkits 1.5.0: CCC(C)C(C(=O)O)NC(=O)C(C(C)O)NC(=O)C1C(O1)C(=O)OCC
  CACTVS 3.341: CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O
  CACTVS 3.341: CCOC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)O)C(=O)N[CH]([CH](C)CC)C(O)=O
  ACDLabs 10.04: O=C(NC(C(=O)NC(C(=O)O)C(C)CC)C(O)C)C1OC1C(=O)OCC
• Formula: C16 H26 N2 O8
• Name: N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-THREONYL-L-ISOLEUCINE;
  CA042;
  N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-THREONYL-L-ISOLEUCINE
• DrugBank: DB04579
• ZINC: ZINC000014961482
• PDB chain: 2dc7 Chain A Residue 420

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2dc7 Quantitative estimation of each active subsite of cathepsin B for the inhibitory activity, based on the inhibitory activitybinding mode relationship of a series of epoxysuccinyl inhibitors by X-ray crystal structure analyses of the complexes
• Resolution: 1.94 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 score: 1

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

External links

• PDB: RCSB:2dc7, PDBe:2dc7, PDBj:2dc7
• PDBsum: 2dc7
• UniProt: P07688|CATB_BOVIN Cathepsin B (Gene Name=CTSB)