Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T72835 Target Info
Target Name E-selectin (SELE)
Synonyms Leukocyte-endothelial cell adhesion molecule 2; LECAM2; Endothelial leukocyte adhesion molecule 1; ELAM1; ELAM-1; CD62E antigen; CD62E; CD62 antigen-like family member E
Target Type Clinical trial Target
Gene Name SELE
UniProt ID
LYAM2_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: (1R,2R,3S)-3-methylcyclohexane-1,2-diol Ligand Info
Structure Description E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic antagonist PDB:4C16
Method X-ray diffraction Resolution 1.93 Å Mutation No [1]
PDB Sequence
WSYNTSTEAM
10
TYDEASAYCQ
20
QRYTHLVAIQ
30
NKEEIEYLNS
40
ILSYSPSYYW
50

IGIRKVNNVW
60
VWVGTQKPLT
70
EEAKNWAPGE
80
PNNRQKDEDC
90
VEIYIKREKD
100

VGMWNDERCS
110
KKKLALCYTA
120
ACTNTSCSGH
130
GECVETINNY
140
TCKCDPGFSG
150

LKCEQIVNCT
160
ALESPEHGSL
170
VCSHPLGNFS
180
YNSSCSISCD
190
RGYLPSSMET
200

MQCMSSGEWS
210
APIPACNVVE
220
CDAVTNPANG
230
FVECFQNPGS
240
FPWNTTCTFD
250

CEEGFELMGA
260
QSLQCTSSGN
270
WDNEKPTCKA
280
Residue
Distance (Å)
ARG84
3.885
Residue
Distance (Å)
GLN85
3.866
Ligand Name: (S)-Cyclohexyl Lactic Acid Ligand Info
Structure Description E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic antagonist PDB:4C16
Method X-ray diffraction Resolution 1.93 Å Mutation No [1]
PDB Sequence
WSYNTSTEAM
10
TYDEASAYCQ
20
QRYTHLVAIQ
30
NKEEIEYLNS
40
ILSYSPSYYW
50

IGIRKVNNVW
60
VWVGTQKPLT
70
EEAKNWAPGE
80
PNNRQKDEDC
90
VEIYIKREKD
100

VGMWNDERCS
110
KKKLALCYTA
120
ACTNTSCSGH
130
GECVETINNY
140
TCKCDPGFSG
150

LKCEQIVNCT
160
ALESPEHGSL
170
VCSHPLGNFS
180
YNSSCSISCD
190
RGYLPSSMET
200

MQCMSSGEWS
210
APIPACNVVE
220
CDAVTNPANG
230
FVECFQNPGS
240
FPWNTTCTFD
250

CEEGFELMGA
260
QSLQCTSSGN
270
WDNEKPTCKA
280
Residue
Distance (Å)
TYR44
3.918
TYR48
2.467
TYR94
4.753
Residue
Distance (Å)
ARG97
3.030
LYS99
3.707
Ligand Name: alpha-L-Fucose Ligand Info
Structure Description E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic antagonist PDB:4C16
Method X-ray diffraction Resolution 1.93 Å Mutation No [1]
PDB Sequence
WSYNTSTEAM
10
TYDEASAYCQ
20
QRYTHLVAIQ
30
NKEEIEYLNS
40
ILSYSPSYYW
50

IGIRKVNNVW
60
VWVGTQKPLT
70
EEAKNWAPGE
80
PNNRQKDEDC
90
VEIYIKREKD
100

VGMWNDERCS
110
KKKLALCYTA
120
ACTNTSCSGH
130
GECVETINNY
140
TCKCDPGFSG
150

LKCEQIVNCT
160
ALESPEHGSL
170
VCSHPLGNFS
180
YNSSCSISCD
190
RGYLPSSMET
200

MQCMSSGEWS
210
APIPACNVVE
220
CDAVTNPANG
230
FVECFQNPGS
240
FPWNTTCTFD
250

CEEGFELMGA
260
QSLQCTSSGN
270
WDNEKPTCKA
280
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FUC or .FUC2 or .FUC3 or :3FUC;style chemicals stick;color identity;select .A:80 or .A:82 or .A:84 or .A:85 or .A:88 or .A:94 or .A:105 or .A:106 or .A:107 or .A:111; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLU80
2.703
ASN82
2.819
ARG84
3.797
GLN85
2.789
GLU88
2.574
Residue
Distance (Å)
TYR94
4.462
ASN105
3.116
ASP106
2.907
GLU107
2.708
LYS111
4.949
Ligand Name: beta-D-galactose Ligand Info
Structure Description E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic antagonist PDB:4C16
Method X-ray diffraction Resolution 1.93 Å Mutation No [1]
PDB Sequence
WSYNTSTEAM
10
TYDEASAYCQ
20
QRYTHLVAIQ
30
NKEEIEYLNS
40
ILSYSPSYYW
50

IGIRKVNNVW
60
VWVGTQKPLT
70
EEAKNWAPGE
80
PNNRQKDEDC
90
VEIYIKREKD
100

VGMWNDERCS
110
KKKLALCYTA
120
ACTNTSCSGH
130
GECVETINNY
140
TCKCDPGFSG
150

LKCEQIVNCT
160
ALESPEHGSL
170
VCSHPLGNFS
180
YNSSCSISCD
190
RGYLPSSMET
200

MQCMSSGEWS
210
APIPACNVVE
220
CDAVTNPANG
230
FVECFQNPGS
240
FPWNTTCTFD
250

CEEGFELMGA
260
QSLQCTSSGN
270
WDNEKPTCKA
280
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAL or .GAL2 or .GAL3 or :3GAL;style chemicals stick;color identity;select .A:46 or .A:47 or .A:48 or .A:92 or .A:94 or .A:97 or .A:105 or .A:107 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO46
4.622
SER47
4.863
TYR48
3.671
GLU92
2.684
TYR94
2.624
Residue
Distance (Å)
ARG97
3.158
ASN105
3.475
GLU107
3.562
LYS113
4.202
Ligand Name: (2~{R})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid Ligand Info
Structure Description E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand BW69669 PDB:6EYI
Method X-ray diffraction Resolution 2.04 Å Mutation No [2]
PDB Sequence
WSYNTSTEAM
10
TYDEASAYCQ
20
QRYTHLVAIQ
30
NKEEIEYLNS
40
ILSYSPSYYW
50

IGIRKVNNVW
60
VWVGTQKPLT
70
EEAKNWAPGE
80
PNNRQKDEDC
90
VEIYIKREKD
100

VGMWNDERCS
110
KKKLALCYTA
120
ACTNTSCSGH
130
GECVETINNY
140
TCKCDPGFSG
150

LKCEQIVNCT
160
ALESPEHGSL
170
VCSHPLGNFS
180
YNSSCSISCD
190
RGYLPSSMET
200

MQCMSSGEWS
210
APIPACNVVE
220
CDAVTNPANG
230
FVECFQNPGS
240
FPWNTTCTFD
250

CEEGFELMGA
260
QSLQCTSSGN
270
WDNEKPTCKA
280
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C4Z or .C4Z2 or .C4Z3 or :3C4Z;style chemicals stick;color identity;select .A:44 or .A:46 or .A:47 or .A:48 or .A:80 or .A:82 or .A:84 or .A:85 or .A:88 or .A:92 or .A:94 or .A:97 or .A:98 or .A:105 or .A:106 or .A:107 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TYR44
3.906
PRO46
4.681
SER47
4.991
TYR48
2.707
GLU80
2.940
ASN82
3.079
ARG84
3.725
GLN85
2.735
GLU88
2.643
Residue
Distance (Å)
GLU92
2.816
TYR94
2.705
ARG97
3.229
GLU98
3.357
ASN105
3.013
ASP106
2.941
GLU107
3.010
LYS113
4.426
Ligand Name: (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{R},2~{R})-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-yl]oxy-propanoic acid Ligand Info
Structure Description E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand NV354 PDB:6EYJ
Method X-ray diffraction Resolution 2.20 Å Mutation No [3]
PDB Sequence
WSYNTSTEAM
10
TYDEASAYCQ
20
QRYTHLVAIQ
30
NKEEIEYLNS
40
ILSYSPSYYW
50

IGIRKVNNVW
60
VWVGTQKPLT
70
EEAKNWAPGE
80
PNNRQKDEDC
90
VEIYIKREKD
100

VGMWNDERCS
110
KKKLALCYTA
120
ACTNTSCSGH
130
GECVETINNY
140
TCKCDPGFSG
150

LKCEQIVNCT
160
ALESPEHGSL
170
VCSHPLGNFS
180
YNSSCSISCD
190
RGYLPSSMET
200

MQCMSSGEWS
210
APIPACNVVE
220
CDAVTNPANG
230
FVECFQNPGS
240
FPWNTTCTFD
250

CEEGFELMGA
260
QSLQCTSSGN
270
WDNEKPTCKA
280
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C5H or .C5H2 or .C5H3 or :3C5H;style chemicals stick;color identity;select .A:44 or .A:46 or .A:47 or .A:48 or .A:80 or .A:82 or .A:84 or .A:85 or .A:88 or .A:92 or .A:94 or .A:97 or .A:105 or .A:106 or .A:107 or .A:113; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TYR44
3.936
PRO46
4.450
SER47
4.818
TYR48
2.561
GLU80
2.653
ASN82
2.867
ARG84
3.379
GLN85
2.751
Residue
Distance (Å)
GLU88
2.596
GLU92
3.141
TYR94
2.707
ARG97
3.128
ASN105
3.111
ASP106
2.836
GLU107
2.772
LYS113
4.194
Ligand Name: (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid Ligand Info
Structure Description E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand NV355 PDB:6EYK
Method X-ray diffraction Resolution 2.21 Å Mutation No [4]
PDB Sequence
WSYNTSTEAM
10
TYDEASAYCQ
20
QRYTHLVAIQ
30
NKEEIEYLNS
40
ILSYSPSYYW
50

IGIRKVNNVW
60
VWVGTQKPLT
70
EEAKNWAPGE
80
PNNRQKDEDC
90
VEIYIKREKD
100

VGMWNDERCS
110
KKKLALCYTA
120
ACTNTSCSGH
130
GECVETINNY
140
TCKCDPGFSG
150

LKCEQIVNCT
160
ALESPEHGSL
170
VCSHPLGNFS
180
YNSSCSISCD
190
RGYLPSSMET
200

MQCMSSGEWS
210
APIPACNVVE
220
CDAVTNPANG
230
FVECFQNPGS
240
FPWNTTCTFD
250

CEEGFELMGA
260
QSLQCTSSGN
270
WDNEKPTCKA
280
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C5K or .C5K2 or .C5K3 or :3C5K;style chemicals stick;color identity;select .A:44 or .A:46 or .A:47 or .A:48 or .A:80 or .A:82 or .A:84 or .A:85 or .A:88 or .A:92 or .A:94 or .A:97 or .A:98 or .A:99 or .A:105 or .A:106 or .A:107 or .A:113; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TYR44
3.826
PRO46
4.368
SER47
4.728
TYR48
2.582
GLU80
2.823
ASN82
2.778
ARG84
3.341
GLN85
2.754
GLU88
2.541
Residue
Distance (Å)
GLU92
3.142
TYR94
2.707
ARG97
3.211
GLU98
3.160
LYS99
4.806
ASN105
3.116
ASP106
2.820
GLU107
2.723
LYS113
4.145
References  Top
REF 1 E-selectin ligand complexes adopt an extended high-affinity conformation. J Mol Cell Biol. 2016 Feb;8(1):62-72.
REF 2 E-selectin lectin with different glycomimetic ligands
REF 3 E-selectin lectin with different glycomimetic ligands
REF 4 E-selectin lectin with different glycomimetic ligands

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