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 T73215 Target Info
Target Name Leukocyte surface antigen Leu-16 (CD20)
Synonyms Membrane-spanning 4-domains subfamily A member 1; Leu-16; Bp35; B-lymphocyte surface antigen B1; B-lymphocyte antigen CD20
Target Type Successful Target
Gene Name MS4A1
Biochemical Class CD20 calcium channel
UniProt ID
CD20_HUMAN
Ligand General Information  Top
Ligand Name Cholesterol hemisuccinate Ligand Info
Canonical SMILES CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
InChI 1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKey WLNARFZDISHUGS-MIXBDBMTSA-N
PubChem Compound ID 65082
Drug Binding Sites of Target  Top
PDB ID: 6VJA      Structure of CD20 in complex with rituximab Fab
Method Electron microscopy Resolution 3.30 Å Mutation No [1]
PDB Sequence
MRESKTLGAV
55
QIMNGLFHIA
65
LGGLLMIPAG
75
IYAPICVTVW
85
YPLWGGIMYI
95

ISGSLLAATE
105
KNSRKCLVKG
115
KMIMNSLSLF
125
AAISGMILSI
135
MDILNIKISH
145

FLKMESLNFI
155
RAHTPYINIY
165
NCEPANPSEK
175
NSPSTQYCYS
185
IQSLFLGILS
195

VMLIFAFFQE
205
LVIAG
Residue
Distance (Å)
ILE64
4.284
GLY67
4.497
GLY68
3.765
MET71
3.475
ILE72
4.292
PRO73
3.804
TRP85
4.277
PRO87
4.918
LEU88
4.046
MET93
3.858
ILE96
3.651
GLY115
4.040
Residue
Distance (Å)
MET119
4.113
LEU122
3.464
LYS142
3.657
PHE154
3.555
HIS158
3.280
SER188
3.682
LEU191
4.383
GLY192
3.898
SER195
4.224
VAL196
3.833
ILE199
4.811
PHE200
4.524
PDB ID: 6Y92      Structure of full-length CD20 in complex with Ofatumumab Fab
Method Electron microscopy Resolution 4.73 Å Mutation No [2]
PDB Sequence
TQSFFMRESK
50
TLGAVQIMNG
60
LFHIALGGLL
70
MIPAGIYAPI
80
CVTVWYPLWG
90

GIMYIISGSL
100
LAATEKNSRK
110
CLVKGKMIMN
120
SLSLFAAISG
130
MILSIMDILN
140

IKISHFLKME
150
SLNFIRAHTP
160
YINIYNCEPA
170
NPSEKNSPST
180
QYCYSIQSLF
190

LGILSVMLIF
200
AFFQELVIAG
210
IVENEWKR
Residue
Distance (Å)
ILE64
4.402
GLY67
3.545
GLY68
1.491
LEU69
3.607
MET71
3.558
ILE72
4.423
PRO73
4.298
PHE154
4.587
Residue
Distance (Å)
ILE155
4.925
TYR184
4.165
SER188
3.291
LEU191
3.818
GLY192
3.573
SER195
3.859
VAL196
4.600
PDB ID: 6Y90      Structure of full-length CD20 in complex with Rituximab Fab
Method Electron microscopy Resolution 3.69 Å Mutation No [2]
PDB Sequence
FMRESKTLGA
54
VQIMNGLFHI
64
ALGGLLMIPA
74
GIYAPICVTV
84
WYPLWGGIMY
94

IISGSLLAAT
104
EKNSRKCLVK
114
GKMIMNSLSL
124
FAAISGMILS
134
IMDILNIKIS
144

HFLKMESLNF
154
IRAHTPYINI
164
YNCEPANPSE
174
KNSPSTQYCY
184
SIQSLFLGIL
194

SVMLIFAFFQ
204
ELVIAGIVEN
214
EW
Residue
Distance (Å)
LYS50
3.365
ALA54
4.540
ILE57
3.447
MET58
3.894
LEU61
3.442
ILE64
3.657
GLY67
4.818
GLY68
3.852
MET71
3.851
ILE72
4.953
PRO73
4.250
LEU88
3.654
ILE95
4.018
SER99
3.201
Residue
Distance (Å)
ALA102
4.241
ALA103
3.896
LYS142
4.512
PHE154
4.621
ILE155
4.112
HIS158
3.387
TYR184
4.272
SER188
3.284
LEU191
3.304
GLY192
3.534
SER195
3.490
VAL196
4.516
ILE199
4.908
PHE200
3.730
References  Top
REF 1 Structure of CD20 in complex with the therapeutic monoclonal antibody rituximab. Science. 2020 Mar 13;367(6483):1224-1230.
REF 2 Binding mechanisms of therapeutic antibodies to human CD20. Science. 2020 Aug 14;369(6505):793-799.

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