Structure of PDB 7fqi Chain B Binding Site BS01

Receptor Information
>7fqi Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGKHWVVIVAGSNGWYNYRHQADACHAYQIIHRNGIPDEQIVVMMYDDIA
YSEDNPTPGIVINRPNGTDVYQGVPKDYTGEDVTPQNFLAVLRGDAEAVK
GIGSGKVLKSGPQDHVFIYFTcHGSTGILVFPNEDLHVKDLNETIHYMYK
HKMYRKMVFYIEACESGSMMNHLPDNINVYATTAANPRESSYACYYDEKR
STYLGDWYSVNWMEDSDVEDLTKETLHKQYHLVKSHTNTSHVMQYGQKTI
STMKVMQFQGMKRK
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 B 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)		Y41 R44 H45 H148 G149 C189 S215 S216 Y217 A218 Y228 D231
Binding residue
(residue number reindexed from 1)		Y16 R19 H20 H123 G124 C164 S190 S191 Y192 A193 Y203 D206
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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