Receptor
PDB id Resolution Class Description Source Keywords
5WL1 1.38 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HUMAN CD1B IN COMPLEX WITH PG HOMO SAPIENS ANTIGEN PRESENTING MOLECULE PG PHOSPHOLIPID MHC CD1B IMSYSTEM
Ref.: A MOLECULAR BASIS OF HUMAN T CELL RECEPTOR AUTOREAC TOWARD SELF-PHOSPHOLIPIDS. SCI IMMUNOL V. 2 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CUY A:401;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
621.115 C42 H84 O2 CCCCC...
NA B:102;
A:420;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
MAN NAG NAG FUC BMA A:410;
Invalid;
none;
submit data
n/a n/a
EDO A:421;
B:101;
A:422;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
IOD A:402;
Invalid;
none;
submit data
126.904 I [I-]
CL A:419;
Invalid;
none;
submit data
35.453 Cl [Cl-]
NAG FUC NAG FUC BMA MAN MAN A:412;
Invalid;
none;
submit data
n/a n/a
D3D A:423;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
749.007 C40 H77 O10 P CCCCC...
NAG FUC NAG FUC A:403;
Invalid;
none;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WL1 1.38 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HUMAN CD1B IN COMPLEX WITH PG HOMO SAPIENS ANTIGEN PRESENTING MOLECULE PG PHOSPHOLIPID MHC CD1B IMSYSTEM
Ref.: A MOLECULAR BASIS OF HUMAN T CELL RECEPTOR AUTOREAC TOWARD SELF-PHOSPHOLIPIDS. SCI IMMUNOL V. 2 2017
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 5WKE - P50 C40 H76 N O9 P CCCCCCCCCC....
2 1GZQ - PII C42 H81 O13 P CCCCCCCCCC....
3 6D64 - POV C42 H82 N O8 P CCCCCCCCCC....
4 5L2J - 70E C42 H82 O8 CCCCCCCCCC....
5 5WL1 - D3D C40 H77 O10 P CCCCCCCCCC....
6 5WKG - CUY C42 H84 O2 CCCCCCCCCC....
7 2H26 - 6UL C40 H80 O2 CCCCCCCCCC....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 5WKE - P50 C40 H76 N O9 P CCCCCCCCCC....
2 1GZQ - PII C42 H81 O13 P CCCCCCCCCC....
3 6D64 - POV C42 H82 N O8 P CCCCCCCCCC....
4 5L2J - 70E C42 H82 O8 CCCCCCCCCC....
5 5WL1 - D3D C40 H77 O10 P CCCCCCCCCC....
6 5WKG - CUY C42 H84 O2 CCCCCCCCCC....
7 2H26 - 6UL C40 H80 O2 CCCCCCCCCC....
8 5C9J - STE C18 H36 O2 CCCCCCCCCC....
9 3L9R - L9Q C41 H80 N O8 P CCCCCCCCCC....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 5WKE - P50 C40 H76 N O9 P CCCCCCCCCC....
2 1GZQ - PII C42 H81 O13 P CCCCCCCCCC....
3 6D64 - POV C42 H82 N O8 P CCCCCCCCCC....
4 5L2J - 70E C42 H82 O8 CCCCCCCCCC....
5 5WL1 - D3D C40 H77 O10 P CCCCCCCCCC....
6 5WKG - CUY C42 H84 O2 CCCCCCCCCC....
7 2H26 - 6UL C40 H80 O2 CCCCCCCCCC....
8 3GMM - PLM C16 H32 O2 CCCCCCCCCC....
9 3G08 Kd = 6.843 nM FEE C39 H77 N O9 CCCCCCCCCC....
10 3MA7 - CD4 C65 H126 O17 P2 CCCCCCCCCC....
11 1Z5L - PBS C32 H63 N O9 CCCCCCCCCC....
12 5TW5 - PLM C16 H32 O2 CCCCCCCCCC....
13 6CYW - FO4 C47 H94 N2 O6 P CCCCCCCCCC....
14 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
15 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
16 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
17 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
18 6BMH - F61 C35 H69 N O9 CCCCCCCCCC....
19 6OJP - 7LP C34 H58 N2 O10 CCCCCCCC(=....
20 2AKR - CIS C48 H91 N O11 S CCCCCCCCCC....
21 3GMP - PBS C32 H63 N O9 CCCCCCCCCC....
22 3AU1 - ERA BGC GAL n/a n/a
23 3GMN - PLM C16 H32 O2 CCCCCCCCCC....
24 5TW2 - 7LP C34 H58 N2 O10 CCCCCCCC(=....
25 3GML - PLM C16 H32 O2 CCCCCCCCCC....
26 2Q7Y - IGC C44 H81 N O18 CCCCCCCCCC....
27 6BMK - F57 C31 H61 O8 P CCCCCCCCCC....
28 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
29 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
30 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
31 1ONQ - SLF C42 H81 N O11 S CCCCCCCCCC....
32 4X6E - 42H C26 H53 N O7 P CCCCCCCC/C....
33 4X6F - 3XU C47 H94 N2 O6 P CCCCCCCCCC....
34 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
35 5C9J - STE C18 H36 O2 CCCCCCCCCC....
36 3L9R - L9Q C41 H80 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CUY; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 CNS 1 1
2 CUY 1 1
3 6UL 1 1
4 T80 0.5625 0.777778
5 1QW 0.510638 0.606061
6 GYM 0.510638 0.606061
7 TGL 0.5 0.724138
8 56S 0.488372 0.791667
9 DDR 0.461538 0.677419
10 DGA 0.461538 0.677419
11 L2C 0.461538 0.677419
12 1EM 0.461538 0.677419
13 FAW 0.461538 0.677419
14 TWN 0.457627 0.65625
15 G2A 0.456522 0.625
16 2JT 0.456522 0.625
17 STE 0.435897 0.68
18 DCR 0.435897 0.68
19 TDA 0.435897 0.68
20 DAO 0.435897 0.68
21 F15 0.435897 0.68
22 EW8 0.435897 0.68
23 KNA 0.435897 0.68
24 PLM 0.435897 0.68
25 MYR 0.435897 0.68
26 DKA 0.435897 0.68
27 F23 0.435897 0.68
28 11A 0.435897 0.68
29 X90 0.435897 0.68
30 OCA 0.410256 0.68
31 VA 0.408163 0.954545
32 LBR 0.40678 0.606061
Ligand no: 2; Ligand: D3D; Similar ligands found: 111
No: Ligand ECFP6 Tc MDL keys Tc
1 D3D 1 1
2 PGW 1 1
3 DR9 0.985507 1
4 PGV 0.985507 1
5 P6L 0.971429 1
6 OZ2 0.957747 1
7 LHG 0.867647 0.977778
8 PGT 0.867647 0.977778
9 L9Q 0.776316 0.830189
10 6OU 0.776316 0.830189
11 LOP 0.776316 0.830189
12 CD4 0.760563 0.933333
13 P50 0.759494 0.826923
14 44G 0.757143 0.977778
15 PGK 0.746835 0.916667
16 PCW 0.746835 0.706897
17 D21 0.739726 0.913043
18 ZPE 0.734177 0.830189
19 P3A 0.719512 0.956522
20 DGG 0.719512 0.916667
21 B7N 0.686747 0.843137
22 CN3 0.683544 0.933333
23 GP7 0.682353 0.830189
24 PSC 0.666667 0.706897
25 CN6 0.658228 0.933333
26 PTY 0.657895 0.811321
27 8PE 0.657895 0.811321
28 PEV 0.657895 0.811321
29 PEF 0.657895 0.811321
30 PEH 0.657895 0.811321
31 P5S 0.653846 0.826923
32 PEE 0.649351 0.796296
33 9PE 0.649351 0.811321
34 PEK 0.639535 0.830189
35 HGX 0.632911 0.689655
36 PC7 0.632911 0.689655
37 PLD 0.632911 0.689655
38 6PL 0.632911 0.689655
39 PX4 0.632911 0.689655
40 LIO 0.632911 0.689655
41 HGP 0.632911 0.689655
42 PIE 0.62069 0.788462
43 7PH 0.616438 0.891304
44 F57 0.616438 0.891304
45 3PH 0.616438 0.891304
46 6PH 0.616438 0.891304
47 LPP 0.616438 0.891304
48 PX2 0.608108 0.869565
49 PX8 0.608108 0.869565
50 7P9 0.608108 0.891304
51 S12 0.60241 0.826923
52 POV 0.597701 0.666667
53 L9R 0.597701 0.666667
54 OLC 0.597222 0.733333
55 OLB 0.597222 0.733333
56 EPH 0.595745 0.830189
57 PA8 0.594595 0.869565
58 AGA 0.592593 0.934783
59 XP5 0.5875 0.689655
60 PII 0.578313 0.823529
61 42H 0.576471 0.741379
62 MVC 0.575342 0.733333
63 CDL 0.575 0.847826
64 PD7 0.567568 0.891304
65 NKP 0.564103 0.913043
66 T7X 0.56383 0.843137
67 PSF 0.5625 0.826923
68 78M 0.561644 0.733333
69 78N 0.561644 0.733333
70 PIZ 0.556818 0.788462
71 PCK 0.555556 0.655738
72 1O2 0.554348 0.618182
73 TGL 0.550725 0.644444
74 M7U 0.548781 0.891304
75 3TF 0.548387 0.618182
76 PIF 0.546512 0.807692
77 IP9 0.545455 0.788462
78 HXG 0.54321 0.689655
79 PIO 0.52809 0.807692
80 52N 0.52809 0.807692
81 3PE 0.52381 0.735849
82 DGA 0.520548 0.688889
83 FAW 0.520548 0.688889
84 DDR 0.520548 0.688889
85 1EM 0.520548 0.688889
86 L2C 0.520548 0.688889
87 44E 0.52 0.891304
88 DLP 0.515789 0.666667
89 1L2 0.51 0.618182
90 PCF 0.494253 0.649123
91 MC3 0.494253 0.649123
92 PC1 0.494253 0.649123
93 PDK 0.490196 0.704918
94 BQ9 0.488372 0.711111
95 GGD 0.485714 0.625
96 LBR 0.475 0.638298
97 1QW 0.472222 0.711111
98 GYM 0.472222 0.711111
99 LP3 0.470588 0.724138
100 LAP 0.470588 0.724138
101 LPC 0.470588 0.724138
102 PGM 0.463415 0.913043
103 NKO 0.448718 0.891304
104 NKN 0.448718 0.891304
105 SQD 0.4375 0.630769
106 2JT 0.43662 0.652174
107 G2A 0.43662 0.652174
108 CN5 0.431818 0.913043
109 DGD 0.425743 0.607143
110 OPC 0.41 0.694915
111 1AG 0.402439 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WL1; Ligand: CUY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5wl1.bio1) has 102 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5WL1; Ligand: D3D; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5wl1.bio1) has 101 residues
No: Leader PDB Ligand Sequence Similarity
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