Structure of PDB 7fqi Chain C Binding Site BS01

Receptor Information
>7fqi Chain C (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKHWVVIVAGSNGWYNYRHQADACHAYQIIHRNGIPDEQIVVMMYDDIAY
SEDNPTPGIVINRPNGTDVYQGVPKDYTGEDVTPQNFLAVLRGDAEAVKG
IGSGKVLKSGPQDHVFIYFTcHGSTGILVFPNEDLHVKDLNETIHYMYKH
KMYRKMVFYIEACESGSMMNHLPDNINVYATTAANPRESSYACYYDEKRS
TYLGDWYSVNWMEDSDVEDLTKETLHKQYHLVKSHTNTSHVMQYGQKTIS
TMKVMQFQGMK
Ligand information
Ligand IDWSN
InChIInChI=1S/C26H28F2N4O4/c27-18-6-3-16(21(28)12-18)15-36-20-7-4-17(5-8-20)26(9-10-26)25(35)32-11-1-2-22(32)24(34)31-19(14-29)13-23(30)33/h3-8,12,14,19,22,29H,1-2,9-11,13,15H2,(H2,30,33)(H,31,34)/b29-14-/t19-,22-/m0/s1
InChIKeyUTRUAJSKSGNHPD-DIJIZMSBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC(C=N)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCc2ccc(F)cc2F)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C2(CC2)C(=O)N3CCCC3C(=O)NC(CC(=O)N)C=N)OCc4ccc(cc4F)F
CACTVS 3.385NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(OCc4ccc(F)cc4F)cc3)C=N
OpenEye OEToolkits 2.0.7[H]/N=C\[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(cc3)OCc4ccc(cc4F)F
CACTVS 3.385NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OCc4ccc(F)cc4F)cc3)C=N
FormulaC26 H28 F2 N4 O4
NameN-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide
ChEMBL
DrugBank
ZINC
PDB chain7fqi Chain A Residue 501 [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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PDB7fqi Crystal Structure of a human Legumain complex
Resolution1.45 Å
Binding residue
(original residue number in PDB)		Y217 T264
Binding residue
(residue number reindexed from 1)		Y191 T238
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.22.34: legumain.
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004197 cysteine-type endopeptidase activity
GO:0008233 peptidase activity
GO:0008234 cysteine-type peptidase activity
GO:0048156 tau protein binding
GO:0061133 endopeptidase activator activity
Biological Process
GO:0003014 renal system process
GO:0006508 proteolysis
GO:0006624 vacuolar protein processing
GO:0007613 memory
GO:0008284 positive regulation of cell population proliferation
GO:0008306 associative learning
GO:0010447 response to acidic pH
GO:0010629 negative regulation of gene expression
GO:0019886 antigen processing and presentation of exogenous peptide antigen via MHC class II
GO:0032801 receptor catabolic process
GO:0035729 cellular response to hepatocyte growth factor stimulus
GO:0040015 negative regulation of multicellular organism growth
GO:0042359 vitamin D metabolic process
GO:0043524 negative regulation of neuron apoptotic process
GO:0045931 positive regulation of mitotic cell cycle
GO:0051603 proteolysis involved in protein catabolic process
GO:0051604 protein maturation
GO:0071277 cellular response to calcium ion
GO:0090026 positive regulation of monocyte chemotaxis
GO:0097061 dendritic spine organization
GO:0097202 activation of cysteine-type endopeptidase activity
GO:0097264 self proteolysis
GO:1900273 positive regulation of long-term synaptic potentiation
GO:1901185 negative regulation of ERBB signaling pathway
GO:1904646 cellular response to amyloid-beta
GO:2001028 positive regulation of endothelial cell chemotaxis
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005764 lysosome
GO:0005770 late endosome
GO:0036021 endolysosome lumen
GO:0043202 lysosomal lumen
GO:0045177 apical part of cell
GO:0048471 perinuclear region of cytoplasm
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7fqi, PDBe:7fqi, PDBj:7fqi
PDBsum7fqi
PubMed
UniProtQ99538|LGMN_HUMAN Legumain (Gene Name=LGMN)

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