Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T83905 Target Info
Target Name Placental cadherin (CDH3)
Synonyms Pcadherin; P-cadherin; Cadherin-3; CDHP
Target Type Clinical trial Target
Gene Name CDH3
Biochemical Class Cadherin protein
UniProt ID
CADH3_HUMAN
Ligand General Information  Top
Ligand Name 2-(5-chloro-2-methyl-1H-indol-3-yl)ethanamine Ligand Info
Canonical SMILES CC1=C(C2=C(N1)C=CC(=C2)Cl)CCN
InChI 1S/C11H13ClN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3
InChIKey PPPQHAMKVHECAL-UHFFFAOYSA-N
PubChem Compound ID 723702
Drug Binding Sites of Target  Top
PDB ID: 7CMF      Crystal structure of human P-cadherin REC12 (monomer) in complex with 2-(5-chloro-2-methyl-1H-indol-3-yl)ethan-1-amine (inhibitor)
Method X-ray diffraction Resolution 2.30 Å Mutation No [1]
PDB Sequence
WVVAPISVPE
11
NGKGPFPQRL
21
NQLKSNKDRD
31
TKIFYSITGP
41
GADSPPEGVF
51

AVEKETGWLL
61
LNKPLDREEI
71
AKYELFGHAV
81
SENGASVEDP
91
MNISIIVTDQ
101

NDHKPKFTQD
111
TFRGSVLEGV
121
LPGTSVMQVT
131
ATDEDDAIYT
141
YNGVVAYSIH
151

SQEPKDPHDL
161
MFTIHRSTGT
171
ISVISSGLDR
181
EKVPEYTLTI
191
QATDMDGDGS
201

TTTAVAVVEI
211
LD
Residue
Distance (Å)
ARG68
2.386
VAL98
3.426
THR99
2.596
ASP100
2.570
Residue
Distance (Å)
ASP137
2.959
TYR140
2.574
THR141
4.808
PDB ID: 7CME      Crystal structure of human P-cadherin MEC12 (X dimer) in complex with 2-(5-chloro-2-methyl-1H-indol-3-yl)ethan-1-amine (inhibitor)
Method X-ray diffraction Resolution 2.45 Å Mutation No [1]
PDB Sequence
MDWVVAPISV
9
PENGKGPFPQ
19
RLNQLKSNKD
29
RDTKIFYSIT
39
GPGADSPPEG
49

VFAVEKETGW
59
LLLNKPLDRE
69
EIAKYELFGH
79
AVSENGASVE
89
DPMNISIIVT
99

DQNDHKPKFT
109
QDTFRGSVLE
119
GVLPGTSVMQ
129
VTATDEDDAI
139
YTYNGVVAYS
149

IHSQEPKDPH
159
DLMFTIHRST
169
GTISVISSGL
179
DREKVPEYTL
189
TIQATDMDGD
199

GSTTTAVAVV
209
EILD
Residue
Distance (Å)
VAL9
4.453
PRO10
2.374
GLN19
2.453
ARG20
4.037
LEU21
3.417
LEU62
4.633
ARG68
3.058
ILE97
3.847
VAL98
3.401
THR99
2.360
ASP100
1.626
Residue
Distance (Å)
GLN101
4.790
LYS105
2.445
ASP137
3.566
TYR140
2.434
THR141
3.028
ASP199
4.933
GLY200
3.203
SER201
2.431
THR202
2.852
THR203
4.972
References  Top
REF 1 Regulation of cadherin dimerization by chemical fragments as a trigger to inhibit cell adhesion. doi:10.1038/s42003-021-02575-3.

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