Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T44614 Target Info
Target Name Plasmodium Cysteine protease falcipain-2 (Malaria CPF2)
Synonyms Falcipain 2; Cysteine proteinase falcipain 2a
Target Type Literature-reported Target
Gene Name Malaria CPF2
Biochemical Class Protease
UniProt ID
Q9N6S8_PLAFA
Drug Binding Sites of Target  Top
Ligand Name: 3-(1,3-Benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one Ligand Info
Structure Description Structure of the Plasmodium falciparum falcipain 2 protease in complex with an (E)-chalcone inhibitor. PDB:6SSZ
Method X-ray diffraction Resolution 3.45 Å Mutation Yes [1]
PDB Sequence
PQMNYEEVIK
-8
KYRGEENFDH
2
AAYDWRLHSG
12
VTPVKDQKNC
22
GSAWAFSSIG
32

SVESQYAIRK
42
NKLITLSEQE
52
LVDCSFKNYG
62
CNGGLINNAF
72
EDMIELGGIC
82

PDGDYPYVSD
92
APNLCNIDRC
102
TEKYGIKNYL
112
SVPDNKLKEA
122
LRFLGPISIS
132

VAVSDDFAFY
142
KEGIFDGECG
152
DQLNHAVMLV
162
GFGMKEIVNP
172
LTKKGEKHYY
182

YIIKNSWGQQ
192
WGERGFINIE
202
TDESGLMRKC
212
GLGTDAFIPL
222
I
Residue
Distance (Å)
GLN19
4.366
CYS22
3.662
GLY23
4.673
VAL135
4.844
Residue
Distance (Å)
ALA140
3.466
HIS157
4.735
TRP189
4.100
Ligand Name: amino{[4-({N-[(2S)-3-carboxy-2-hydroxypropanoyl]-L-leucyl}amino)butyl]amino}methaniminium Ligand Info
Structure Description Crystal Structure of Falcipain-2 with Its inhibitor, E64 PDB:3BPF
Method X-ray diffraction Resolution 2.90 Å Mutation No [2]
PDB Sequence
QMNYEEVIKK
10
YRGEENFDHA
20
AYDWRLHSGV
30
TPVKDQKNCG
40
SCWAFSSIGS
50

VESQYAIRKN
60
KLITLSEQEL
70
VDCSFKNYGC
80
NGGLINNAFE
90
DMIELGGICP
100

DGDYPYVSDA
110
PNLCNIDRCT
120
EKYGIKNYLS
130
VPDNKLKEAL
140
RFLGPISISV
150

AVSDDFAFYK
160
EGIFDGECGD
170
QLNHAVMLVG
180
FGMKEIVNGE
195
KHYYYIIKNS
205

WGQQWGERGF
215
INIETDESGL
225
MRKCGLGTDA
235
FIPLIE
Residue
Distance (Å)
GLN36
2.511
CYS39
4.378
GLY40
3.561
SER41
3.348
CYS42
1.805
TRP43
3.223
TYR78
3.303
ASN81
3.251
GLY82
3.172
Residue
Distance (Å)
GLY83
2.843
LEU84
3.959
SER149
3.748
VAL150
4.751
LEU172
3.692
ASN173
3.408
HIS174
3.081
ALA175
4.253
ASP234
4.735
References  Top
REF 1 The complex of Plasmodium falciparum falcipain-2 protease with an (E)-chalcone-based inhibitor highlights a novel, small, molecule-binding site. Malar J. 2019 Dec 2;18(1):388.
REF 2 Structures of falcipain-2 and falcipain-3 bound to small molecule inhibitors: implications for substrate specificity. J Med Chem. 2009 Feb 12;52(3):852-7.

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