Receptor
PDB id Resolution Class Description Source Keywords
1ONQ 2.15 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF CD1A IN COMPLEX WITH A SULFATIDE HOMO SAPIENS PROTEIN-GLYCOLIPID COMPLEX BETA SHEET PLATFORM IMMUNE SYS
Ref.: CRYSTAL STRUCTURE OF CD1A IN COMPLEX WITH A SULFATI ANTIGEN AT A RESOLUTION OF 2.15 A. NAT.IMMUNOL. V. 4 808 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FUC A:531;
C:532;
Invalid;
Invalid;
none;
none;
submit data
164.156 C6 H12 O5 C[C@H...
NAG C:511;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC A:511;
Part of Protein;
none;
submit data
367.351 n/a O=C(N...
NAG NAG A:501;
A:521;
C:501;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
408.404 n/a O=C(N...
SLF A:601;
C:602;
Valid;
Valid;
none;
none;
submit data
808.158 C42 H81 N O11 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4X6F 1.91 Å NON-ENZYME: IMMUNE CD1A BINARY COMPLEX WITH SPHINGOMYELIN HOMO SAPIENS CD1A IMMUNE COMPLEX LIPID ANTIGEN TCR
Ref.: ALPHA BETA T CELL ANTIGEN RECEPTOR RECOGNITION OF C PRESENTING SELF LIPID LIGANDS. NAT.IMMUNOL. V. 16 258 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1ONQ - SLF C42 H81 N O11 S CCCCCCCCCC....
2 4X6E - 42H C26 H53 N O7 P CCCCCCCC/C....
3 4X6F - 3XU C47 H94 N2 O6 P CCCCCCCCCC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 1ONQ - SLF C42 H81 N O11 S CCCCCCCCCC....
2 4X6E - 42H C26 H53 N O7 P CCCCCCCC/C....
3 4X6F - 3XU C47 H94 N2 O6 P CCCCCCCCCC....
4 5C9J - STE C18 H36 O2 CCCCCCCCCC....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1GZQ - PII C42 H81 O13 P CCCCCCCCCC....
2 5L2J - 70E C42 H82 O8 CCCCCCCCCC....
3 2H26 - 6UL C40 H80 O2 CCCCCCCCCC....
4 3GMM - PLM C16 H32 O2 CCCCCCCCCC....
5 3G08 Kd = 6.843 nM FEE C39 H77 N O9 CCCCCCCCCC....
6 3MA7 - CD4 C65 H126 O17 P2 CCCCCCCCCC....
7 1Z5L - PBS C32 H63 N O9 CCCCCCCCCC....
8 5TW5 - PLM C16 H32 O2 CCCCCCCCCC....
9 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
10 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
11 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
12 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
13 2AKR - CIS C48 H91 N O11 S CCCCCCCCCC....
14 3GMP - PBS C32 H63 N O9 CCCCCCCCCC....
15 3AU1 - ERA BGC GAL n/a n/a
16 3GMN - PLM C16 H32 O2 CCCCCCCCCC....
17 5TW2 - 7LP C34 H58 N2 O10 CCCCCCCC(=....
18 3GML - PLM C16 H32 O2 CCCCCCCCCC....
19 2Q7Y - IGC C44 H81 N O18 CCCCCCCCCC....
20 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
21 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
22 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
23 1ONQ - SLF C42 H81 N O11 S CCCCCCCCCC....
24 4X6E - 42H C26 H53 N O7 P CCCCCCCC/C....
25 4X6F - 3XU C47 H94 N2 O6 P CCCCCCCCCC....
26 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
27 5C9J - STE C18 H36 O2 CCCCCCCCCC....
28 3L9R - L9Q C41 H80 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SLF; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 EIS 1 1
2 SLF 1 1
3 CIS 0.963855 1
4 0SG 0.822222 0.986111
5 SFT 0.755319 1
6 03F 0.733333 0.75
7 BGC 18C GAL 0.65 0.753425
8 LGN 0.647619 0.753425
9 IGC 0.647619 0.753425
10 JLS 0.538462 0.726027
11 1PX 0.522222 0.675676
12 1PZ 0.522222 0.675676
13 GM3 0.50505 0.722222
14 DB6 0.504505 0.726027
15 BGC 18C GAL SIA 0.50365 0.74026
16 AGH 0.49505 0.712329
17 0SH 0.49505 0.712329
18 PBS 0.49505 0.712329
19 FEE 0.49505 0.712329
20 SIA GAL BGC 16C 0.457143 0.74026
21 3XU 0.457143 0.621951
22 BGC 18C GAL NGA SIA GAL 0.43871 0.74026
23 C1Q 0.428571 0.693333
24 C8P 0.428571 0.693333
25 7LM 0.428571 0.693333
26 C8F 0.428571 0.658228
27 GAL SPH EIC 0.426087 0.702703
28 C6Q 0.420168 0.693333
29 GGD 0.411765 0.616438
30 1PW 0.410526 0.662162
31 LAT SPH OCA 0.410256 0.706667
32 GAL SPH NER 0.401786 0.689189
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4X6F; Ligand: 3XU; Similar sites found: 117
This union binding pocket(no: 1) in the query (biounit: 4x6f.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NS0 PIO 0.01076 0.44204 None
2 4XBT FLC 0.03518 0.40088 2.58065
3 4BG4 ADP 0.01487 0.41282 2.85714
4 3VVY ET 0.005197 0.41538 3.09278
5 2G30 ALA ALA PHE 0.0001794 0.48926 3.80952
6 4M8D 23J 0.04014 0.40817 3.80952
7 1QKQ MAN 0.0006775 0.46312 4.22535
8 1FK5 OLA 0.007548 0.4141 4.30108
9 5E89 TD2 0.02384 0.4061 4.31655
10 1N5S ADL 0.003049 0.44956 4.46429
11 2YMZ LAT 0.007467 0.43451 4.61538
12 2XG5 EC2 0.007248 0.44208 4.62428
13 2XG5 EC5 0.007248 0.44208 4.62428
14 3ZJX BOG 0.04089 0.41306 4.62633
15 5J3Z 6FQ 0.01433 0.42495 4.6875
16 5VAD PRO 0.01318 0.42221 4.7619
17 4O9S 2RY 0.003501 0.41977 4.7619
18 4V3I ASP LEU THR ARG PRO 0.03049 0.41732 4.7619
19 5LUN ARG 0.03636 0.41049 4.7619
20 3A16 PXO 0.02358 0.41022 4.7619
21 3B00 16A 0.04559 0.40164 4.7619
22 2TPI ILE VAL 0.02733 0.40016 4.7619
23 3B6C SDN 0.02611 0.42233 5.12821
24 4ITH RCM 0.008531 0.41776 5.33808
25 3QP8 HL0 0.01656 0.41383 5.43478
26 2CDO GAL AAL GAL AAL GAL AAL 0.001549 0.47508 5.625
27 4FFG 0U8 0.001306 0.49067 5.69395
28 4EE7 PIS 0.004136 0.47302 5.71429
29 2VDF OCT 0.002235 0.45857 5.71429
30 3SHR CMP 0.02299 0.41729 5.71429
31 2FKA BEF 0.03499 0.41058 5.71429
32 1U3R 338 0.01882 0.40793 5.71429
33 3IGO ANP 0.01619 0.40217 5.71429
34 4O1Z MXM 0.01665 0.40163 5.71429
35 3TAY MN0 0.005725 0.41359 6.13497
36 5T7I LAT NAG GAL 0.004299 0.46698 6.45161
37 1YFS ALA 0.006781 0.46277 6.66667
38 4KBA 1QM 0.01012 0.44023 6.66667
39 5DG2 GAL GLC 0.0073 0.43636 6.66667
40 1VCE SAH 0.008403 0.42127 6.66667
41 1KPH 10A 0.01007 0.41761 6.66667
42 2HFK E4H 0.03348 0.41638 6.66667
43 1GT4 UNA 0.0147 0.41636 6.66667
44 1YRX FMN 0.01502 0.41591 6.66667
45 3H4L ANP 0.04708 0.4009 6.66667
46 1A78 TDG 0.007685 0.43622 6.71642
47 1WNG SAH 0.01932 0.40147 6.79245
48 4DOO DAO 0.007687 0.42648 7.31707
49 3KFF XBT 0.007789 0.45109 7.40741
50 3KFF ZBT 0.007789 0.45109 7.40741
51 4DSU BZI 0.005563 0.46293 7.61905
52 5XLY C2E 0.002925 0.44644 7.61905
53 4TO8 FLC 0.009876 0.4309 7.61905
54 1DKF BMS 0.004486 0.42405 7.61905
55 4CJN MUR 0.01499 0.41942 7.61905
56 2D24 XYS XYS 0.02521 0.41002 7.61905
57 4WOE ADP 0.006264 0.458 7.82918
58 2FDW D3G 0.01345 0.43363 7.82918
59 4MRP GSH 0.04196 0.40396 7.82918
60 4JX1 CAM 0.04781 0.40156 7.82918
61 1OGX EQU 0.02261 0.41051 8.39695
62 4WVW SLT 0.01869 0.43606 8.57143
63 5D9G GLU ASN LEU TYR PHE GLN 0.02399 0.4202 8.57143
64 2R5V HHH 0.02412 0.41255 8.57143
65 2VD9 IN5 0.02094 0.40885 8.57143
66 5V4R MGT 0.008799 0.45373 8.64198
67 2BYC FMN 0.03678 0.40314 8.75912
68 4B1L FRU 0.04276 0.40681 9.09091
69 4URN NOV 0.01774 0.43216 9.52381
70 2Z5Y HRM 0.04381 0.40611 9.52381
71 4ZYB 4SQ 0.04022 0.40114 10.4478
72 3OYW TDG 0.009376 0.4467 10.4762
73 5K53 STE 0.002795 0.4399 10.4762
74 4YMU ARG 0.03975 0.40853 10.4762
75 5DXE EST 0.02043 0.41271 10.728
76 2QZO KN1 0.02199 0.40172 10.8527
77 4MG7 27H 0.01414 0.41387 10.9804
78 4MGB XDH 0.01888 0.40786 10.9804
79 3UUD EST 0.02536 0.40802 11.1554
80 4K55 H6P 0.0002963 0.54164 11.2903
81 3OKI OKI 0.01194 0.41106 11.4286
82 4R08 UCG 0.02634 0.40093 11.4286
83 4UY1 TJM 0.02894 0.40849 12.2137
84 2BJ4 OHT 0.00927 0.4161 12.3016
85 5MRH Q9Z 0.005225 0.45549 12.381
86 4FE2 AIR 0.004346 0.45493 12.381
87 4J25 OGA 0.04163 0.41114 12.381
88 1U5R ATP 0.02411 0.40586 12.381
89 3PGU OLA 0.03985 0.40473 12.381
90 4HBM 0Y7 0.01882 0.41112 12.5
91 5H2U 1N1 0.02804 0.40264 13.1086
92 3V8S 0HD 0.009758 0.42503 13.1673
93 5MX4 HPA 0.01904 0.43082 14.2857
94 1TV5 N8E 0.002362 0.48639 15.2381
95 5KR7 6X9 0.03114 0.41038 15.2381
96 3RF4 FUN 0.03635 0.41441 15.5172
97 4OAS 2SW 0.03528 0.40081 15.625
98 2D6M LBT 0.0114 0.44439 16.1905
99 3R9V DXC 0.03365 0.41781 16.1905
100 4AZT LY2 0.02862 0.4123 16.1905
101 1I1E DM2 0.04581 0.40884 16.1905
102 2QHV OC9 0.04076 0.40781 16.1905
103 2PNC CLU 0.04181 0.41258 17.1429
104 4Q86 AMP 0.02554 0.40786 17.1429
105 4DK7 0KS 0.01845 0.40529 17.1429
106 1NCQ W11 0.01938 0.4043 17.1429
107 1DZK PRZ 0.00325 0.45238 17.1975
108 2VMG MBG 0.04406 0.40212 18.0952
109 3SP6 IL2 0.02351 0.40035 18.0952
110 5KEW 6SB 0.03354 0.41697 20
111 3KYG 5GP 5GP 0.00104 0.46352 23.8095
112 5OCA 9QZ 0.00002665 0.57316 26.6667
113 4NST ADP 0.02588 0.40129 28.3582
114 2GQS C2R 0.004435 0.44569 29.5238
115 3WBG 2AN 0.02973 0.40139 29.5238
116 5LWY OLB 0.0146 0.41999 31.9328
117 5NBW 8SK 0.02932 0.4082 35.2381
Feedback