Receptor
PDB id Resolution Class Description Source Keywords
1G1T 1.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF E-SELECTIN LECTIN/EGF DOMAINS COMPLEXED WITH SLEX HOMO SAPIENS LECTIN EGF ADHESION MOLECULE SLEX IMMUNE SYSTEM MEMBRANE PROTEIN
Ref.: INSIGHTS INTO THE MOLECULAR BASIS OF LEUKOCYTE TETHERING AND ROLLING REVEALED BY STRUCTURES OF P-AND E-SELECTIN BOUND TO SLE(X) AND PSGL-1. CELL(CAMBRIDGE,MASS.) V. 103 467 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:160;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
SIA GAL MAG FUC A:601;
Valid;
none;
submit data
833.767 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G1T 1.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF E-SELECTIN LECTIN/EGF DOMAINS COMPLEXED WITH SLEX HOMO SAPIENS LECTIN EGF ADHESION MOLECULE SLEX IMMUNE SYSTEM MEMBRANE PROTEIN
Ref.: INSIGHTS INTO THE MOLECULAR BASIS OF LEUKOCYTE TETHERING AND ROLLING REVEALED BY STRUCTURES OF P-AND E-SELECTIN BOUND TO SLE(X) AND PSGL-1. CELL(CAMBRIDGE,MASS.) V. 103 467 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1G1T - SIA GAL MAG FUC n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 1G1T - SIA GAL MAG FUC n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1G1T - SIA GAL MAG FUC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA GAL MAG FUC; Similar ligands found: 96
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL MAG FUC 1 1
2 FUC NDG GAL SIA 0.833333 0.962264
3 SIA GLA NAG FUC 0.833333 0.962264
4 NAG FUC SIA GAL 0.833333 0.962264
5 SIA GAL NAG FUC 0.833333 0.962264
6 NDG FUC SIA GAL 0.833333 0.962264
7 SIA GAL NDG FUC 0.833333 0.962264
8 SIA GLA NGS FUC 0.733333 0.784615
9 SIA GAL A2G 0.666667 0.962264
10 NGA GAL SIA 0.666667 0.962264
11 SIA GAL NAG 0.660714 0.962264
12 NAG SIA GAL 0.660714 0.962264
13 BGC GAL SIA 0.660714 0.924528
14 BGC SIA GAL 0.660714 0.924528
15 SIA GAL BGC 0.660714 0.924528
16 SIA GAL GLC 0.660714 0.924528
17 GAL BGC SIA 0.660714 0.924528
18 GLA GLC SIA 0.660714 0.924528
19 SIA BGC GAL 0.660714 0.924528
20 GAL SIA NGA GAL SIA 0.65812 0.962264
21 SIA GAL NGA GAL 0.644068 0.962264
22 GAL NGA GAL SIA 0.644068 0.962264
23 SIA GAL NAG SIA 0.625 0.944444
24 BGC GAL SIA SIA GAL NGA 0.624 0.962264
25 GAL BGC GAL SIA NGA SIA 0.624 0.962264
26 SIA SIA GAL NGA GAL SIA 0.617188 0.944444
27 BGC SIA SIA GAL 0.612903 0.944444
28 SIA SIA GLA BGC 0.612903 0.944444
29 SIA GAL NDG SIA 0.61157 0.910714
30 NAG GAL NGC 0.608333 0.925926
31 SIA SIA GAL NGA GAL 0.6 0.944444
32 SIA GAL NGS 0.593496 0.784615
33 NGC MBG 0.590909 0.943396
34 GAL SIA NGA GAL 0.590164 0.962264
35 SIA GAL 0.588785 0.924528
36 GAL NGA GAL BGC SIA 0.581395 0.962264
37 SIA GAL BGC NGA GAL 0.581395 0.962264
38 GAL NGA SIA GAL BGC 0.581395 0.962264
39 BGC GAL SIA NGA GAL 0.581395 0.962264
40 NGC GAL NGA POL AZI 0.569231 0.757576
41 MN0 GAL GLC 0.566667 0.888889
42 BGC GAL CEQ SLB NGA GAL SIA SIA 0.565517 0.866667
43 SIA 2FG 0.558559 0.859649
44 SGA MAG FUC 0.554545 0.765625
45 SIA 2FG NAG 0.54918 0.894737
46 4U2 0.546219 0.943396
47 SLT 0.546219 0.90566
48 SIA SIA GAL 0.546219 0.944444
49 BGC GAL SIA NGA GAL SIA 0.542253 0.822581
50 Z3Q GAL 5N6 0.541985 0.809524
51 MAG FUC GAL 0.538462 0.886792
52 SIA GAL BGC 16C 0.537931 0.809524
53 SIA GAL NGA 0.532787 0.962264
54 BGC GAL SIA NGA 0.530769 0.962264
55 SIA GAL BGC NGA 0.530769 0.962264
56 GAL BGC SIA NGA 0.530769 0.962264
57 BGC 18C GAL SIA 0.530612 0.809524
58 5N6 GAL 0.512821 0.925926
59 SIA GAL SIA BGC NGA 0.5 0.944444
60 SIA GAL SIA GLC NGA 0.5 0.944444
61 SIA NAG GAL 0.5 0.910714
62 GAL TNR SIA 0.492308 0.927273
63 G4S MAG FUC 0.491228 0.738462
64 FUC GAL MAG FUC 0.490909 0.886792
65 SIA NAG GAL GAL 0.480916 0.944444
66 NAG GAL SIA 0.480315 0.944444
67 BGC 18C GAL NGA SIA GAL 0.47561 0.809524
68 SIA GAL NAG GAL GLC 0.471429 0.944444
69 SIA GAL NAG GAL BGC 0.471429 0.944444
70 BGC GAL NAG SIA GAL 0.471429 0.944444
71 SIA GAL SIA BGC NGA CEQ 0.467532 0.8
72 SIA CMO 0.461538 0.90566
73 SIA GAL NAG GAL 0.455882 0.944444
74 GAL NAG SIA GAL 0.455882 0.944444
75 FUC NAG GLA GAL 0.453782 0.867925
76 GAL NAG GAL FUC 0.444444 0.849057
77 GLA NAG GAL FUC 0.444444 0.849057
78 4U0 0.438462 0.888889
79 4U1 0.435115 0.925926
80 SIA SIA SIA 0.434426 0.962264
81 GAL SIA 0.432203 0.907407
82 SIA SIA 0.420168 0.962264
83 SLB SIA 0.420168 0.962264
84 SIA WIA 0.418033 0.894737
85 SIA SIA SIA SIA SIA SIA SIA 0.416667 0.962264
86 SLB SIA SIA 0.416667 0.962264
87 SIA SIA SIA SLB 0.416667 0.962264
88 SLB SIA SIA SIA SIA 0.416667 0.962264
89 FUC NAG GAL 0.415929 0.849057
90 FUC NDG GAL 0.415929 0.849057
91 GAL NAG FUC 0.415929 0.849057
92 GAL NDG FUC 0.415929 0.849057
93 MNA 0.411215 0.886792
94 BGC GAL NAG GAL FUC FUC 0.410853 0.867925
95 GLC GAL NAG GAL FUC FUC 0.410853 0.867925
96 FUC GAL NAG GAL FUC 0.406504 0.867925
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G1T; Ligand: SIA GAL MAG FUC; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 1g1t.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TMM APC 0.03049 0.41159 None
2 1TMM HHR 0.029 0.41159 None
3 2BW7 ECS 0.04091 0.42131 2.54777
4 3C1X CKK 0.03003 0.40104 2.54777
5 2NZU BG6 0.006869 0.41522 3.18471
6 5IXH OTP 0.04115 0.41283 3.18471
7 3T7S SAM 0.02657 0.40262 3.18471
8 4HIA FMN 0.04925 0.40384 3.82166
9 2B9F ADP 0.02448 0.40175 3.82166
10 4HKP TKW 0.01637 0.41373 4.4586
11 3E7O 35F 0.02892 0.41618 5.73248
12 4QTB 38Z 0.0377 0.4053 5.73248
13 3KRL KRL 0.03369 0.40018 6.36943
14 3G6K FAD 0.01748 0.42946 7.64331
15 3G6K POP 0.01587 0.42946 7.64331
16 4LO2 GAL BGC 0.006314 0.4227 7.64331
17 4YZC STU 0.02426 0.42048 8.28025
18 2YAB AMP 0.0273 0.4017 8.9172
19 4JAW NGT GAL 0.001077 0.46516 10.828
20 4JAW GAL NGT 0.005336 0.42577 10.828
21 5LXC 7AA 0.01581 0.40904 12.1019
22 5H9Y BGC BGC BGC BGC 0.0193 0.40483 12.1019
23 3M2W L8I 0.01323 0.41253 15.9236
24 2GGX NPJ 0.0000001232 0.65828 17.1975
25 1PWB GLC GLC 0.000003198 0.6368 17.1975
26 1PWB GLC 0.000003368 0.63411 17.1975
27 4OUJ LBT 0.007814 0.41524 21.0191
28 3ALT MLB 0.00001565 0.54529 21.6561
29 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.001292 0.43765 25.5814
30 4WQQ MAN 0.000001101 0.61676 27.6596
31 1SL6 GAL NDG FUC 0.0000008835 0.55883 31.8471
32 5KTI TRE 6X6 0.00002954 0.52876 32.2148
33 1BCJ NGA 0.003657 0.43825 33.1169
34 1K9J NAG MAN MAN MAN NAG 0.00002241 0.55261 34.5324
35 5JQ1 ZPF 0.000001327 0.59902 35.1724
36 3WH2 FLC 0.000001801 0.543 35.3741
37 1SL4 MAN MAN MAN MAN 0.00001942 0.56653 35.4839
38 4KZV TRE 0.00005307 0.48369 35.8209
39 4DN8 BMA 0.00003162 0.45435 35.8974
40 4ZES MMA 0.000003714 0.46024 36.0544
41 3P7G MAN 0.0000123 0.56445 36.3014
42 1JZN BGC GAL 0.000007262 0.47437 37.037
43 3VYK MMA MAN NAG MAN NAG NAG 0.000001298 0.60872 40.3101
44 2OX9 GAL NAG FUC 0.00004942 0.54199 41.4286
45 1TLG GAL 0.00000001942 0.71972 43.2
46 2MSB NAG BMA MAN MAN MAN MAN MAN 0.00001851 0.57066 43.4783
47 1RDL MMA 0.00007271 0.46146 44.2478
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