Structure of PDB 2ft2 Chain B Binding Site BS01

Receptor Information
>2ft2 Chain B (length=218) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLS
AQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKC
QYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYR
SGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMA
RNKGNHCGIASFPSYPEI
Ligand information
Ligand IDC28
InChIInChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1
InChIKeyBJIKKEHGGYGGIX-HOTGVXAUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)N2CCOCC2)N[C@@H](c3ccc(F)cc3)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(=O)N2CCOCC2)C(=O)NC3(CC3)CN)F
ACDLabs 10.04O=S(=O)(N1CCOCC1)CC(C(=O)NC2(CN)CC2)NC(c3ccc(F)cc3)C(F)(F)F
CACTVS 3.341NCC1(CC1)NC(=O)[CH](C[S](=O)(=O)N2CCOCC2)N[CH](c3ccc(F)cc3)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(F)(F)F)NC(CS(=O)(=O)N2CCOCC2)C(=O)NC3(CC3)CN)F
FormulaC19 H26 F4 N4 O4 S
NameN-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE
ChEMBL
DrugBankDB07520
ZINCZINC000016052054
PDB chain2ft2 Chain B Residue 998 [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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PDB2ft2 Human Cathepsin S with Inhibitor CRA-29728
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G23 C25 G59 K61 N64 G65 G66 F67 M68 N158 H159 G160
Binding residue
(residue number reindexed from 1)		G24 C26 G63 K65 N68 G69 G70 F71 M72 N164 H165 G166
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H159 N175
Catalytic site (residue number reindexed from 1) Q20 C26 H165 N185
Enzyme Commision number 3.4.22.27: cathepsin S.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2ft2, PDBe:2ft2, PDBj:2ft2
PDBsum2ft2
PubMed
UniProtP25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)

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