Receptor
PDB id Resolution Class Description Source Keywords
5UI2 2.1 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF ORANGE CAROTENOID PROTEIN ARTHROSPIRA MAXIMA CAROTENOID BINDING PROTEIN
Ref.: THE CRYSTAL STRUCTURE OF A CYANOBACTERIAL WATER-SOL CAROTENOID BINDING PROTEIN STRUCTURE V. 11 55 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EQ3 B:402;
A:403;
Valid;
Valid;
none;
none;
submit data
566.856 C40 H54 O2 CC1=C...
SUC A:401;
Valid;
none;
submit data
342.296 C12 H22 O11 C([C@...
CL B:401;
A:402;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UI2 2.1 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF ORANGE CAROTENOID PROTEIN ARTHROSPIRA MAXIMA CAROTENOID BINDING PROTEIN
Ref.: THE CRYSTAL STRUCTURE OF A CYANOBACTERIAL WATER-SOL CAROTENOID BINDING PROTEIN STRUCTURE V. 11 55 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 5UI2 - SUC C12 H22 O11 C([C@@H]1[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 5TUX - ECH C40 H54 O CC1=C(C(CC....
2 5TV0 - EQ3 C40 H54 O2 CC1=C(C(C[....
3 4XB5 - 45D C40 H52 O2 CC1=C(C(CC....
4 3MG3 - ECH C40 H54 O CC1=C(C(CC....
5 3MG1 - ECH C40 H54 O CC1=C(C(CC....
6 5TUW - EQ3 C40 H54 O2 CC1=C(C(C[....
7 5HGR - 45D C40 H52 O2 CC1=C(C(CC....
8 5UI2 - SUC C12 H22 O11 C([C@@H]1[....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 5TUX - ECH C40 H54 O CC1=C(C(CC....
2 5TV0 - EQ3 C40 H54 O2 CC1=C(C(C[....
3 4XB5 - 45D C40 H52 O2 CC1=C(C(CC....
4 3MG3 - ECH C40 H54 O CC1=C(C(CC....
5 3MG1 - ECH C40 H54 O CC1=C(C(CC....
6 5TUW - EQ3 C40 H54 O2 CC1=C(C(C[....
7 5HGR - 45D C40 H52 O2 CC1=C(C(CC....
8 5UI2 - SUC C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EQ3; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 EQ3 1 1
2 45D 0.720588 0.806452
3 ECH 0.666667 0.8
4 3ON 0.628205 0.705882
5 OXR 0.61039 0.757576
6 BCR 0.461538 0.633333
7 RET 0.404762 0.666667
Ligand no: 2; Ligand: SUC; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC FRU 1 1
2 SWE 1 1
3 SUC 1 1
4 FRU GLC GLA 0.736842 0.972973
5 RAF 0.736842 0.972973
6 SUP 0.701754 0.8
7 GLC FRU FRU 0.684211 0.972973
8 DQR 0.666667 0.972973
9 FNY 0.612903 0.972973
10 NYT 0.612903 0.972973
11 20S 0.534247 0.8
12 SUC GLA 0.5 0.921053
13 AGR 0.467532 0.782609
14 TRE 0.42 0.864865
15 MMA 0.411765 0.789474
16 MBG 0.411765 0.789474
17 AMG 0.411765 0.789474
18 GYP 0.411765 0.789474
19 GLC GLC FRU 0.4 0.947368
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UI2; Ligand: EQ3; Similar sites found: 80
This union binding pocket(no: 1) in the query (biounit: 5ui2.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AIP 4HP 0.007004 0.45089 None
2 3KP6 SAL 0.04918 0.40308 None
3 3KMR EQN 0.01616 0.40278 1.12782
4 2HHP FLC 0.0005199 0.48572 2.2082
5 2JIG PD2 0.04595 0.40014 2.23214
6 3WXL ADP 0.01088 0.4258 2.52366
7 1I7E IBS 0.02898 0.42066 2.64151
8 4DK7 0KS 0.01274 0.40753 2.83401
9 5U9J GER 0.0476 0.40307 2.95858
10 4RW3 IPD 0.02188 0.41724 2.98013
11 1NSZ GLC 0.04374 0.40128 3.15457
12 4QDI UDP 0.03237 0.40922 3.47003
13 4L77 CNL 0.04037 0.40699 3.47003
14 2YG2 S1P 0.01289 0.40425 3.48837
15 3IA4 MTX 0.03101 0.40196 3.7037
16 1R6N 434 0.03991 0.41161 3.79147
17 4MA6 28E 0.03075 0.41343 3.82166
18 4IMO PWZ 0.04521 0.40379 3.97727
19 4OKD GLC GLC GLC 0.04492 0.40953 4.10095
20 1FGX U5P 0.02388 0.42098 4.16667
21 3BEJ MUF 0.01071 0.40204 4.20168
22 5XNA SHV 0.03895 0.40857 4.34783
23 5I0U DCY 0.006405 0.44066 4.5
24 3GYT DL4 0.009605 0.40132 4.5082
25 4O4Z N2O 0.01827 0.42115 4.54545
26 2XEM SSV 0.01499 0.42175 4.66667
27 5FQK 6NT 0.01818 0.42728 4.83271
28 4URX FK1 0.00593 0.47405 4.86486
29 3KO0 TFP 0.03579 0.40813 4.9505
30 5DX3 EST 0.02769 0.40445 4.98084
31 5DXG EST 0.03069 0.40219 4.98084
32 2QA8 GEN 0.02637 0.40212 5.03876
33 3X01 AMP 0.03074 0.41479 5.04732
34 4MGA 27L 0.004887 0.46313 5.09804
35 4MG9 27K 0.03532 0.41016 5.09804
36 4MG8 27J 0.02491 0.40334 5.09804
37 4MGB XDH 0.0203 0.40122 5.09804
38 4TUZ 36J 0.03222 0.40112 5.09804
39 4TV1 36M 0.01851 0.42538 5.17928
40 3UU7 2OH 0.03701 0.40993 5.17928
41 5ICK FEZ 0.01539 0.40376 5.24017
42 4V3I ASP LEU THR ARG PRO 0.04277 0.411 5.44747
43 1YYE 196 0.008421 0.42644 5.59701
44 5K21 6QF 0.01466 0.42224 5.67376
45 3AQT RCO 0.03399 0.41049 5.71429
46 4YSX E23 0.0455 0.40414 5.76923
47 5D3X 4IP 0.0216 0.41407 5.98802
48 5OCA 9QZ 0.02374 0.43326 5.99078
49 2QES ADE 0.03264 0.41783 6.13027
50 2HKA C3S 0.01303 0.40708 6.15385
51 1U3R 338 0.01833 0.40331 6.22407
52 4J26 EST 0.02548 0.40627 6.25
53 2YJD YJD 0.01895 0.40582 6.25
54 4J24 EST 0.02658 0.40534 6.25
55 3WUR O4B 0.008744 0.43896 6.43275
56 4XCB AKG 0.03513 0.41028 6.51341
57 1N13 AG2 0.04591 0.40604 7.07965
58 2R40 20E 0.00364 0.41622 7.60456
59 3RGA LSB 0.002119 0.45131 8.48057
60 5LX9 OLB 0.0157 0.4132 8.80282
61 5LWY OLB 0.01685 0.41169 9.34579
62 3FAL REA 0.03514 0.40267 9.3985
63 3KYQ DPV 0.01832 0.42562 9.54774
64 3C0G 3AM 0.03273 0.40077 9.77918
65 3BPX SAL 0.01786 0.43165 11.4865
66 3DBX PLM 0.02466 0.40699 11.7647
67 5TVI MYR 0.01389 0.43595 11.9565
68 1TV5 N8E 0.006078 0.45883 12.3028
69 2QL9 CIT 0.01038 0.4443 12.7168
70 4XBT FLC 0.006952 0.42306 13.5484
71 4XBT 3ZQ 0.0122 0.41162 13.5484
72 4MRP GSH 0.0365 0.41548 13.5647
73 2Z77 NCA 0.007422 0.44675 15.1079
74 2Z77 HE7 0.008538 0.40349 15.1079
75 3VV1 GAL FUC 0.02927 0.40954 15.625
76 2ALG DAO 0.01986 0.42502 16.3043
77 2Y69 CHD 0.04609 0.40774 19.0476
78 1OGX EQU 0.02507 0.4032 22.1374
79 2GBB CIT 0.04709 0.40333 22.4359
80 2OYH GLY HIS ARG PRO 0.02736 0.41619 39.3939
Pocket No.: 2; Query (leader) PDB : 5UI2; Ligand: SUC; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 5ui2.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1CBK ROI 0.002145 0.41511 1.875
2 2D24 XYS XYS 0.006026 0.41667 2.2082
3 2EFX NFA 0.00886 0.4089 2.83912
4 1J71 THR ILE THR SER 0.001796 0.41784 3.15457
5 4LIX AG8 0.025 0.40304 3.15457
6 1RYA GDP 0.01599 0.4202 3.75
7 1P6O HPY 0.01099 0.4024 7.45342
8 2QX0 PH2 0.002978 0.42996 9.43396
Pocket No.: 3; Query (leader) PDB : 5UI2; Ligand: EQ3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5ui2.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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