Structure of PDB 1m6d Chain A Binding Site BS01

Receptor Information
>1m6d Chain A (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APPEWDWRSKGAVTKVKDQGMCGSCWAFSVTGNVEGQWFLNQGTLLSLSE
QELLDCDKMDKACMGGLPSNAYSAIKNLGGLETEDDYSYQGHMQSCQFSA
EKAKVYIQDSVELSQNEQKLAAWLAKRGPISVAINAFGMQFYRHGISRPL
RPLCSPWLIDHAVLLVGYGQRSDVPFWAIKNSWGTDWGEKGYYYLHRGSG
ACGVNTMASSAVVD
Ligand information
Ligand IDMYP
InChIInChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/t26-,29-/m0/s1
InChIKeyOFBHNKJTHNHXQT-WNJJXGMVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC[C@@H](C=CS(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCC(CC3)N4CCOCC4
OpenEye OEToolkits 1.5.0CCCC(C=CS(=O)(=O)c1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)N3CCC(CC3)N4CCOCC4
ACDLabs 10.04O=S(=O)(c1ccccc1)/C=C/C(NC(=O)C(NC(=O)N3CCC(N2CCOCC2)CC3)Cc4ccccc4)CCC
CACTVS 3.341CCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CC[CH](CC2)N3CCOCC3)C=C[S](=O)(=O)c4ccccc4
CACTVS 3.341CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CC[C@@H](CC2)N3CCOCC3)/C=C/[S](=O)(=O)c4ccccc4
FormulaC31 H42 N4 O5 S
Name4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AMIDE
ChEMBL
DrugBankDB02243
ZINC
PDB chain1m6d Chain A Residue 1280 [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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PDB1m6d The crystal structure of human cathepsin F and its implications for the development of novel immunomodulators
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q19 G23 C25 M64 G65 G66 L67 I157 D158 H159 W177
Binding residue
(residue number reindexed from 1)		Q19 G23 C25 M64 G65 G66 L67 I159 D160 H161 W183
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H159 N175
Catalytic site (residue number reindexed from 1) Q19 C25 H161 N181
Enzyme Commision number 3.4.22.41: cathepsin F.
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:1m6d, PDBe:1m6d, PDBj:1m6d
PDBsum1m6d
PubMed12225749
UniProtQ9UBX1|CATF_HUMAN Cathepsin F (Gene Name=CTSF)

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