Receptor
PDB id Resolution Class Description Source Keywords
5HZ7 1.43 Å NON-ENZYME: OTHER HIGH-RESOLUTION CRYSTAL STRUCTURE OF THE MINOR DNA-BINDING P FROM NEISSERIA MENINGITIDIS IN FUSION WITH MBP NEISSERIA MENINGITIDIS TYPE IV PILIN DNA TRANSFORMATION DNA-BINDING NEISSERIACEABINDING PROTEIN
Ref.: A COMPARATIVE STRUCTURE/FUNCTION ANALYSIS OF TWO TY PILIN DNA RECEPTORS DEFINES A NOVEL MODE OF DNA BIN STRUCTURE V. 24 926 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:507;
A:509;
A:506;
A:508;
A:505;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
EDO A:503;
A:502;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MLR A:501;
Valid;
none;
submit data
504.437 C18 H32 O16 C([C@...
BGC A:504;
Valid;
Atoms found LESS than expected: % Diff = 0.083;
submit data
180.156 C6 H12 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HZ7 1.43 Å NON-ENZYME: OTHER HIGH-RESOLUTION CRYSTAL STRUCTURE OF THE MINOR DNA-BINDING P FROM NEISSERIA MENINGITIDIS IN FUSION WITH MBP NEISSERIA MENINGITIDIS TYPE IV PILIN DNA TRANSFORMATION DNA-BINDING NEISSERIACEABINDING PROTEIN
Ref.: A COMPARATIVE STRUCTURE/FUNCTION ANALYSIS OF TWO TY PILIN DNA RECEPTORS DEFINES A NOVEL MODE OF DNA BIN STRUCTURE V. 24 926 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5HZ7 - MLR C18 H32 O16 C([C@@H]1[....
70% Homology Family (87)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3VD8 - MTT C24 H42 O21 C([C@@H]1[....
2 3JYR Kd = 248 uM ACR C25 H43 N O18 C[C@@H]1[C....
3 4IFP - MAL C12 H22 O11 C([C@@H]1[....
4 3SET - MAL C12 H22 O11 C([C@@H]1[....
5 3SEY - MAL C12 H22 O11 C([C@@H]1[....
6 5B3Y - MAL C12 H22 O11 C([C@@H]1[....
7 1JW5 - GLC GLC n/a n/a
8 3Q29 - MAL C12 H22 O11 C([C@@H]1[....
9 1FQC - GLO GLC GLC n/a n/a
10 1ANF Ki = 3.5 uM GLC GLC n/a n/a
11 3MBP Ki = 0.16 uM GLC GLC GLC n/a n/a
12 1DMB Kd = 1.8 uM BCD C42 H70 O35 C([C@@H]1[....
13 1FQB - SOR GLC GLC n/a n/a
14 3SEU - MAL C12 H22 O11 C([C@@H]1[....
15 5B3X - MAL C12 H22 O11 C([C@@H]1[....
16 3G7W - MLR C18 H32 O16 C([C@@H]1[....
17 3Q26 - MAL C12 H22 O11 C([C@@H]1[....
18 4MBP Ki = 2.3 uM GLC GLC GLC GLC n/a n/a
19 1FQD - GLO GLC GLC GLC n/a n/a
20 3Q25 - MAL C12 H22 O11 C([C@@H]1[....
21 4JBZ - MAL C12 H22 O11 C([C@@H]1[....
22 3SER - MAL C12 H22 O11 C([C@@H]1[....
23 1LAX Kd = 2 uM GLC GLC n/a n/a
24 3SES - MAL C12 H22 O11 C([C@@H]1[....
25 1MDP - MAL C12 H22 O11 C([C@@H]1[....
26 1MDQ - MAL C12 H22 O11 C([C@@H]1[....
27 3SEX - MAL C12 H22 O11 C([C@@H]1[....
28 1JVX - MAL C12 H22 O11 C([C@@H]1[....
29 5B3Z - MAL C12 H22 O11 C([C@@H]1[....
30 1NL5 Kd = 6 nM MAL C12 H22 O11 C([C@@H]1[....
31 3G7V - MAL C12 H22 O11 C([C@@H]1[....
32 3RUM - MAL C12 H22 O11 C([C@@H]1[....
33 1JVY - MAL C12 H22 O11 C([C@@H]1[....
34 3Q28 - MAL C12 H22 O11 C([C@@H]1[....
35 3SEW - MAL C12 H22 O11 C([C@@H]1[....
36 3LBS - MAL C12 H22 O11 C([C@@H]1[....
37 1EZ9 Kd = 8 uM GLO GLC GLC GLC n/a n/a
38 3Q27 - MAL C12 H22 O11 C([C@@H]1[....
39 5BMY - MAL C12 H22 O11 C([C@@H]1[....
40 1FQA - SOR GLC GLC GLC n/a n/a
41 1MPD - MAL C12 H22 O11 C([C@@H]1[....
42 4RG5 - MAL C12 H22 O11 C([C@@H]1[....
43 3HPI Kd = 6.6 uM SUC C12 H22 O11 C([C@@H]1[....
44 5B3W - MAL C12 H22 O11 C([C@@H]1[....
45 2VGQ - MTT C24 H42 O21 C([C@@H]1[....
46 5IHJ - MLR C18 H32 O16 C([C@@H]1[....
47 5CFV - MAL C12 H22 O11 C([C@@H]1[....
48 5II5 - MAL C12 H22 O11 C([C@@H]1[....
49 5II4 - MAL C12 H22 O11 C([C@@H]1[....
50 5IQZ - MAL C12 H22 O11 C([C@@H]1[....
51 4WMT - 865 C37 H36 N6 O4 Cc1ccnc(c1....
52 4WGI - MAL C12 H22 O11 C([C@@H]1[....
53 4WMX Kd = 14.1 uM 3R7 C15 H13 N O4 S C=Cc1ccc(c....
54 4WMV ic50 = 93 uM 3R4 C9 H4 Cl F O2 S c1cc2c(cc1....
55 4WMW - MAL C12 H22 O11 C([C@@H]1[....
56 4WMS - MAL C12 H22 O11 C([C@@H]1[....
57 5LOF Kd = 0.19 nM 70R C39 H37 Cl F4 N6 O6 S Cc1c(ccc(c....
58 4WMU Kd = 0.18 uM 19H C20 H19 Cl2 N O3 Cc1cc(cc(c....
59 5OSQ - MAL C12 H22 O11 C([C@@H]1[....
60 3D4G - MAL C12 H22 O11 C([C@@H]1[....
61 4WTH - MAL C12 H22 O11 C([C@@H]1[....
62 4YS9 - MAL C12 H22 O11 C([C@@H]1[....
63 4TSM - MTT C24 H42 O21 C([C@@H]1[....
64 4MY2 - MAL C12 H22 O11 C([C@@H]1[....
65 4KYC - MAL C12 H22 O11 C([C@@H]1[....
66 1HSJ - GLC GLC n/a n/a
67 5HZ7 - MLR C18 H32 O16 C([C@@H]1[....
68 3H4Z - GLC GLC n/a n/a
69 5WPZ - MAL C12 H22 O11 C([C@@H]1[....
70 5WQ6 - MAL C12 H22 O11 C([C@@H]1[....
71 5H7Q - MAL C12 H22 O11 C([C@@H]1[....
72 3OAI - MAL C12 H22 O11 C([C@@H]1[....
73 5TTD - MLR C18 H32 O16 C([C@@H]1[....
74 4KYD - MAL C12 H22 O11 C([C@@H]1[....
75 5JST - MAL C12 H22 O11 C([C@@H]1[....
76 2XZ3 - MAL C12 H22 O11 C([C@@H]1[....
77 3N94 - MAL C12 H22 O11 C([C@@H]1[....
78 4XZS - GLC GLC n/a n/a
79 5H7N - MTT C24 H42 O21 C([C@@H]1[....
80 4PE2 - MAL MAL n/a n/a
81 4IKM - MAL C12 H22 O11 C([C@@H]1[....
82 1Y4C - GLC GLC n/a n/a
83 5C7R - MLR C18 H32 O16 C([C@@H]1[....
84 5DFM - MAL C12 H22 O11 C([C@@H]1[....
85 4IRL - MTT C24 H42 O21 C([C@@H]1[....
86 1MG1 - MAL C12 H22 O11 C([C@@H]1[....
87 5AZ7 - MAL C12 H22 O11 C([C@@H]1[....
50% Homology Family (99)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3VD8 - MTT C24 H42 O21 C([C@@H]1[....
2 3JYR Kd = 248 uM ACR C25 H43 N O18 C[C@@H]1[C....
3 4IFP - MAL C12 H22 O11 C([C@@H]1[....
4 5I04 - MAL C12 H22 O11 C([C@@H]1[....
5 3SET - MAL C12 H22 O11 C([C@@H]1[....
6 3SEY - MAL C12 H22 O11 C([C@@H]1[....
7 5B3Y - MAL C12 H22 O11 C([C@@H]1[....
8 1JW5 - GLC GLC n/a n/a
9 3Q29 - MAL C12 H22 O11 C([C@@H]1[....
10 1FQC - GLO GLC GLC n/a n/a
11 1ANF Ki = 3.5 uM GLC GLC n/a n/a
12 3MBP Ki = 0.16 uM GLC GLC GLC n/a n/a
13 1DMB Kd = 1.8 uM BCD C42 H70 O35 C([C@@H]1[....
14 1FQB - SOR GLC GLC n/a n/a
15 3SEU - MAL C12 H22 O11 C([C@@H]1[....
16 5B3X - MAL C12 H22 O11 C([C@@H]1[....
17 3G7W - MLR C18 H32 O16 C([C@@H]1[....
18 3Q26 - MAL C12 H22 O11 C([C@@H]1[....
19 4MBP Ki = 2.3 uM GLC GLC GLC GLC n/a n/a
20 1FQD - GLO GLC GLC GLC n/a n/a
21 3Q25 - MAL C12 H22 O11 C([C@@H]1[....
22 4JBZ - MAL C12 H22 O11 C([C@@H]1[....
23 3SER - MAL C12 H22 O11 C([C@@H]1[....
24 1LAX Kd = 2 uM GLC GLC n/a n/a
25 3SES - MAL C12 H22 O11 C([C@@H]1[....
26 1MDP - MAL C12 H22 O11 C([C@@H]1[....
27 1MDQ - MAL C12 H22 O11 C([C@@H]1[....
28 3SEX - MAL C12 H22 O11 C([C@@H]1[....
29 1JVX - MAL C12 H22 O11 C([C@@H]1[....
30 5B3Z - MAL C12 H22 O11 C([C@@H]1[....
31 1NL5 Kd = 6 nM MAL C12 H22 O11 C([C@@H]1[....
32 3G7V - MAL C12 H22 O11 C([C@@H]1[....
33 3RUM - MAL C12 H22 O11 C([C@@H]1[....
34 1JVY - MAL C12 H22 O11 C([C@@H]1[....
35 3Q28 - MAL C12 H22 O11 C([C@@H]1[....
36 3SEW - MAL C12 H22 O11 C([C@@H]1[....
37 3LBS - MAL C12 H22 O11 C([C@@H]1[....
38 1EZ9 Kd = 8 uM GLO GLC GLC GLC n/a n/a
39 3Q27 - MAL C12 H22 O11 C([C@@H]1[....
40 5BMY - MAL C12 H22 O11 C([C@@H]1[....
41 1FQA - SOR GLC GLC GLC n/a n/a
42 1MPD - MAL C12 H22 O11 C([C@@H]1[....
43 4RG5 - MAL C12 H22 O11 C([C@@H]1[....
44 3HPI Kd = 6.6 uM SUC C12 H22 O11 C([C@@H]1[....
45 5B3W - MAL C12 H22 O11 C([C@@H]1[....
46 2VGQ - MTT C24 H42 O21 C([C@@H]1[....
47 5IHJ - MLR C18 H32 O16 C([C@@H]1[....
48 5CFV - MAL C12 H22 O11 C([C@@H]1[....
49 5II5 - MAL C12 H22 O11 C([C@@H]1[....
50 5II4 - MAL C12 H22 O11 C([C@@H]1[....
51 5IQZ - MAL C12 H22 O11 C([C@@H]1[....
52 4WMT - 865 C37 H36 N6 O4 Cc1ccnc(c1....
53 4WGI - MAL C12 H22 O11 C([C@@H]1[....
54 4WMX Kd = 14.1 uM 3R7 C15 H13 N O4 S C=Cc1ccc(c....
55 4WMV ic50 = 93 uM 3R4 C9 H4 Cl F O2 S c1cc2c(cc1....
56 4WMW - MAL C12 H22 O11 C([C@@H]1[....
57 4WMS - MAL C12 H22 O11 C([C@@H]1[....
58 5LOF Kd = 0.19 nM 70R C39 H37 Cl F4 N6 O6 S Cc1c(ccc(c....
59 4WMU Kd = 0.18 uM 19H C20 H19 Cl2 N O3 Cc1cc(cc(c....
60 5OSQ - MAL C12 H22 O11 C([C@@H]1[....
61 3D4G - MAL C12 H22 O11 C([C@@H]1[....
62 4WVH - MAL C12 H22 O11 C([C@@H]1[....
63 4WVG - MAL C12 H22 O11 C([C@@H]1[....
64 4WTH - MAL C12 H22 O11 C([C@@H]1[....
65 4YS9 - MAL C12 H22 O11 C([C@@H]1[....
66 4TSM - MTT C24 H42 O21 C([C@@H]1[....
67 4MY2 - MAL C12 H22 O11 C([C@@H]1[....
68 4KYC - MAL C12 H22 O11 C([C@@H]1[....
69 1HSJ - GLC GLC n/a n/a
70 5HZ7 - MLR C18 H32 O16 C([C@@H]1[....
71 1URD - MLR C18 H32 O16 C([C@@H]1[....
72 1URS - MLR C18 H32 O16 C([C@@H]1[....
73 1URG Kd = 1.5 uM MAL C12 H22 O11 C([C@@H]1[....
74 3H4Z - GLC GLC n/a n/a
75 5WPZ - MAL C12 H22 O11 C([C@@H]1[....
76 5WQ6 - MAL C12 H22 O11 C([C@@H]1[....
77 5H7Q - MAL C12 H22 O11 C([C@@H]1[....
78 3DM0 - GLC GLC n/a n/a
79 3OAI - MAL C12 H22 O11 C([C@@H]1[....
80 5TTD - MLR C18 H32 O16 C([C@@H]1[....
81 4KYD - MAL C12 H22 O11 C([C@@H]1[....
82 5JST - MAL C12 H22 O11 C([C@@H]1[....
83 2XZ3 - MAL C12 H22 O11 C([C@@H]1[....
84 3N94 - MAL C12 H22 O11 C([C@@H]1[....
85 4QVH - FLC C6 H5 O7 C(C(=O)[O-....
86 4XZS - GLC GLC n/a n/a
87 5H7N - MTT C24 H42 O21 C([C@@H]1[....
88 4PE2 - MAL MAL n/a n/a
89 3O3U - MLR C18 H32 O16 C([C@@H]1[....
90 4IKM - MAL C12 H22 O11 C([C@@H]1[....
91 1Y4C - GLC GLC n/a n/a
92 5T05 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
93 5T0A - GNS BDP GNS IDS GNS BDP NPO n/a n/a
94 5T03 - GNS BDP GNS BDP GNS BDP NPO n/a n/a
95 5C7R - MLR C18 H32 O16 C([C@@H]1[....
96 5DFM - MAL C12 H22 O11 C([C@@H]1[....
97 4IRL - MTT C24 H42 O21 C([C@@H]1[....
98 1MG1 - MAL C12 H22 O11 C([C@@H]1[....
99 5AZ7 - MAL C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLR; Similar ligands found: 333
No: Ligand ECFP6 Tc MDL keys Tc
1 GLA GAL GLC 1 1
2 GLC GAL GAL 1 1
3 MAN MAN BMA BMA BMA BMA 1 1
4 CEX 1 1
5 MAN BMA BMA 1 1
6 CT3 1 1
7 MTT 1 1
8 BGC GLC GLC GLC 1 1
9 BGC BGC BGC GLC 1 1
10 GLC BGC GLC 1 1
11 CE8 1 1
12 MLR 1 1
13 BGC BGC BGC BGC BGC BGC BGC BGC BGC 1 1
14 GAL GAL GAL 1 1
15 BGC GLC GLC GLC GLC GLC GLC 1 1
16 MT7 1 1
17 GLC BGC BGC 1 1
18 CEY 1 1
19 BMA BMA BMA 1 1
20 GLC BGC BGC BGC BGC BGC 1 1
21 MAN BMA BMA BMA BMA 1 1
22 GLC GLC BGC GLC GLC GLC GLC 1 1
23 B4G 1 1
24 BGC GLC GLC 1 1
25 GLC GLC BGC 1 1
26 GLC GLC GLC GLC GLC GLC GLC 1 1
27 DXI 1 1
28 GLC BGC BGC BGC BGC 1 1
29 GLC GLC GLC GLC GLC GLC GLC GLC 1 1
30 GLC GLC GLC GLC GLC 1 1
31 CTT 1 1
32 BMA BMA BMA BMA BMA 1 1
33 BMA BMA BMA BMA BMA BMA 1 1
34 BGC GLC GLC GLC GLC 1 1
35 BMA MAN BMA 1 1
36 CE5 1 1
37 CTR 1 1
38 CE6 1 1
39 BGC BGC BGC BGC BGC BGC 1 1
40 GLC GLC GLC GLC GLC GLC GLC GLC GLC 1 1
41 BMA BMA BMA BMA BMA BMA MAN 0.916667 0.970588
42 MAN BMA BMA BMA BMA BMA 0.916667 0.970588
43 BGC BMA 0.909091 1
44 LBT 0.909091 1
45 LAT 0.909091 1
46 GLC BGC 0.909091 1
47 GAL GLC 0.909091 1
48 BGC GAL 0.909091 1
49 MAB 0.909091 1
50 GLA GLA 0.909091 1
51 BMA GAL 0.909091 1
52 B2G 0.909091 1
53 N9S 0.909091 1
54 BGC GLC 0.909091 1
55 CBK 0.909091 1
56 GLA GAL 0.909091 1
57 BMA BMA 0.909091 1
58 GLC GAL 0.909091 1
59 CBI 0.909091 1
60 GAL BGC 0.909091 1
61 MAL MAL 0.909091 0.970588
62 MAL 0.909091 1
63 BGC BGC BGC BGC 0.830189 1
64 BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
65 LAT GLA 0.765957 1
66 BMA BMA GLA BMA BMA 0.758621 1
67 GLA GAL GAL 0.754717 1
68 GLA GAL BGC 0.754717 1
69 GLC GLC GLC BGC 0.741379 1
70 BGC BGC GLC 0.735849 1
71 GLC GLC GLC GLC GLC GLC 0.677966 1
72 DR5 0.653846 0.942857
73 MMA MAN 0.653846 0.942857
74 NGA GAL BGC 0.650794 0.733333
75 GLA EGA 0.648148 0.942857
76 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.647059 0.942857
77 BGC BGC BGC XYS BGC BGC 0.647059 0.942857
78 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.647059 0.942857
79 ABD 0.637681 0.75
80 GAL NGA GLA BGC GAL 0.628571 0.733333
81 GLC GLC XYP 0.622951 1
82 GLA GAL BGC 5VQ 0.62069 0.891892
83 GLC GLC BGC XYS BGC XYS 0.617647 0.942857
84 G2F BGC BGC BGC BGC BGC 0.616667 0.868421
85 BGC BGC XYS BGC 0.61194 0.942857
86 MAL EDO 0.607143 0.942857
87 U63 0.6 0.891892
88 BGC BGC BGC XYS GAL 0.6 0.942857
89 NGA GLA GAL BGC 0.591549 0.733333
90 GLA GAL GLC NBU 0.590164 0.846154
91 M3M 0.584906 1
92 MAN GLC 0.584906 1
93 LB2 0.584906 1
94 GLC GAL NAG GAL 0.577465 0.733333
95 BGC GLA GAL FUC 0.573529 0.970588
96 OXZ BGC BGC 0.571429 0.6875
97 GAL FUC 0.571429 0.941176
98 GAL NAG GAL BGC 0.571429 0.733333
99 G2I 0.571429 0.767442
100 BGC GAL FUC 0.571429 0.970588
101 BMA BMA MAN 0.571429 0.970588
102 GLC GLC G6D ACI GLC GLC GLC 0.571429 0.785714
103 GLC GAL FUC 0.571429 0.970588
104 G3I 0.571429 0.767442
105 FUC LAT 0.571429 0.970588
106 BGC GAL NAG GAL 0.571429 0.733333
107 LAT FUC 0.571429 0.970588
108 FUC GAL GLC 0.571429 0.970588
109 LAT NAG GAL 0.571429 0.733333
110 2M4 0.566038 1
111 MAN MAN 0.566038 1
112 BGC BGC 0.566038 1
113 SGA BGC 0.559322 0.702128
114 GLC GLC XYS 0.553846 0.970588
115 BGC BGC BGC XYS BGC XYS GAL 0.545455 0.942857
116 GAL BGC BGC BGC XYS BGC XYS 0.545455 0.942857
117 SOR GLC GLC GLC 0.545455 0.970588
118 LAG 0.545455 0.6
119 ACR GLC GLC GLC 0.54321 0.733333
120 ARE 0.54321 0.733333
121 GLC GLC DAF BGC 0.54321 0.733333
122 GLC GLC ACI G6D GLC GLC 0.54321 0.733333
123 GLC GLC AGL HMC GLC 0.54321 0.733333
124 AAO 0.54321 0.733333
125 BGC BGC G2F SHG 0.542857 0.846154
126 BGC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
127 GLC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
128 BGC BGC XYS BGC XYS BGC XYS 0.541667 0.942857
129 NLC 0.540984 0.733333
130 5GO 0.540984 0.66
131 GAL NDG 0.540984 0.733333
132 NDG GAL 0.540984 0.733333
133 GLC GLC GLC G6D ADH GLC 0.536585 0.6875
134 GLC GLC FRU 0.536232 0.868421
135 GAL BGC BGC XYS 0.536232 0.942857
136 GLC BGC BGC BGC BGC BGC BGC 0.534483 1
137 GLC BGC BGC BGC 0.534483 1
138 DEL 0.534483 0.970588
139 BGC BGC BGC 0.534483 1
140 BGC BGC BGC BGC BGC 0.534483 1
141 BGC BGC BGC GLC BGC BGC 0.534483 1
142 BGC BGC BGC ASO BGC BGC ASO 0.534483 1
143 MVP 0.533333 0.733333
144 TRE 0.531915 1
145 GLC BGC BGC BGC XYS BGC XYS XYS 0.526316 0.916667
146 BMA MAN 0.526316 0.914286
147 BMA MAN MAN 0.52459 1
148 DMU 0.523077 0.785714
149 LMT 0.523077 0.785714
150 LMU 0.523077 0.785714
151 UMQ 0.523077 0.785714
152 NAG GAL BGC 0.521127 0.733333
153 GLC ACI GLD GLC 0.519481 0.785714
154 GLC G6D ACI GLC 0.519481 0.785714
155 GLC G6D ADH GLC 0.519481 0.785714
156 GLC ACI G6D BGC 0.519481 0.785714
157 GLC BGC BGC XYS BGC XYS XYS GAL 0.518519 0.942857
158 GAL BGC BGC BGC XYS XYS 0.518519 0.942857
159 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.518519 0.942857
160 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.518519 0.942857
161 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.518519 0.942857
162 FUC BGC GAL 0.515625 0.970588
163 SOR GLC GLC 0.515152 0.970588
164 RCB 0.514286 0.622642
165 GAL BGC NAG GAL 0.513889 0.733333
166 GAL GAL GLC EMB MEC 0.512195 0.622642
167 GLA MBG 0.509091 0.942857
168 6UZ 0.5 0.846154
169 GAC 0.5 0.767442
170 ACI GLD GLC GAL 0.5 0.785714
171 GLC AGL GLC HMC 0.5 0.717391
172 GAL GAL SO4 0.5 0.702128
173 GLO GLC GLC GLC 0.5 0.942857
174 DAF GLC GLC 0.5 0.785714
175 TXT 0.5 0.767442
176 MAN MAN BMA 0.5 1
177 DAF BGC GLC 0.5 0.785714
178 GLC GLC GLC PO4 SGC GLC 0.5 0.673469
179 GLC ACI GLD GAL 0.493827 0.733333
180 QV4 0.493827 0.733333
181 GLC ACI G6D GLC 0.493827 0.733333
182 NPJ 0.485714 0.622642
183 ACR 0.481013 0.733333
184 QPS 0.481013 0.733333
185 4MU BGC BGC BGC BGC 0.480519 0.767442
186 GAL NAG MAN 0.478873 0.733333
187 MAN NAG GAL 0.478873 0.733333
188 DOM 0.474576 0.942857
189 GLO GLC GLC 0.472222 0.942857
190 MAN BMA NAG 0.471429 0.733333
191 10M 0.471429 0.733333
192 GLA GAL NAG 0.471429 0.733333
193 NAG GAL GAL 0.471429 0.733333
194 8VZ 0.46875 0.673469
195 ACR GLC 0.468354 0.733333
196 ACR GLC GLC GLC GLC 0.468354 0.733333
197 FMO 0.467742 0.868421
198 4MU BGC BGC 0.467532 0.767442
199 MGL SGC GLC GLC 0.465753 0.868421
200 CM5 0.465753 0.891892
201 BGC BGC SGC MGL 0.465753 0.868421
202 NAG GAL GAL NAG GAL 0.460526 0.6875
203 CGC 0.460317 0.941176
204 MA4 0.459459 0.891892
205 5QP 0.459016 0.885714
206 BGC GLC AC1 GLC GLC GLC AC1 0.457831 0.75
207 ACI G6D GLC ACI G6D BGC 0.457831 0.75
208 ACI GLD GLC ACI G6D BGC 0.457831 0.75
209 AC1 GLC AC1 BGC 0.457831 0.75
210 DAF GLC DAF GLC GLC 0.457831 0.75
211 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.457831 0.75
212 GAL MBG 0.457627 0.942857
213 RZM 0.457627 0.688889
214 M13 0.457627 0.942857
215 MDM 0.457627 0.942857
216 LSE 0.457143 0.6875
217 GLA GAL NAG FUC GAL GLC 0.454545 0.717391
218 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.453488 0.680851
219 MAN MNM 0.451613 0.75
220 GTM BGC BGC 0.450704 0.868421
221 MAN MAN MAN MAN 0.449275 1
222 MAN MAN BMA MAN 0.449275 1
223 ACG 0.448276 0.695652
224 GLC GLC GLC GLC 0.447761 1
225 NAG BMA 0.447761 0.653061
226 FUC GAL NAG GAL BGC 0.447059 0.717391
227 GAL A2G 0.446154 0.733333
228 GAL NGA 0.446154 0.733333
229 A2G GAL 0.446154 0.733333
230 NOJ GLC 0.444444 0.727273
231 MAN BMA MAN MAN MAN 0.442857 1
232 M5S 0.442857 1
233 GAL NAG GAL NAG GAL NAG 0.441558 0.673469
234 NAG GAL GAL NAG 0.441558 0.6875
235 MAN MAN MAN GLC 0.441176 1
236 GLA GLC 0.440678 1
237 LAK 0.440678 1
238 MLB 0.440678 1
239 BMA GLA 0.440678 1
240 GLA BMA 0.440678 1
241 BGC GLA 0.440678 1
242 MAN BMA 0.440678 1
243 GLA BGC 0.440678 1
244 GAL GAL 0.440678 1
245 BGC SGC BGC SGC BGC SGC BGC SGC 0.438356 0.916667
246 TM6 0.438356 0.916667
247 ABL 0.4375 0.702128
248 BMA FRU 0.435484 0.842105
249 FRU GAL 0.435484 0.842105
250 NOY BGC 0.435484 0.75
251 DAF GLC 0.434211 0.785714
252 DAF BGC 0.434211 0.785714
253 FUC GAL GLA 0.432836 0.970588
254 FUC GLA GLA 0.432836 0.970588
255 GAL GAL FUC 0.432836 0.970588
256 GLA GLA FUC 0.432836 0.970588
257 GLA GAL FUC 0.432836 0.970588
258 A2G GAL BGC FUC 0.428571 0.717391
259 BGC OXZ 0.428571 0.666667
260 ISX 0.428571 0.761905
261 BMA IFM 0.428571 0.744186
262 IFM BGC 0.428571 0.744186
263 VAM 0.428571 0.868421
264 9MR 0.428571 0.744186
265 IFM BMA 0.428571 0.744186
266 GLF B8D 0.428571 0.775
267 GLC GAL NAG GAL FUC FUC 0.426966 0.702128
268 7SA 0.426966 0.702128
269 BGC GAL NAG GAL FUC FUC 0.426966 0.702128
270 MAN MAN MAN BMA MAN 0.426667 1
271 GLC GLC GLC 0.42623 1
272 GLC GLC GLC GLC BGC 0.42623 1
273 GLC GLC GLC GLC GLC BGC 0.42623 1
274 MAN MAN MAN 0.42623 1
275 GLC GLC XYS XYS 0.422535 0.914286
276 GLC DMJ 0.421875 0.727273
277 BMA BMA BMA BMA GLA BMA GLA 0.420455 0.846154
278 GCS GCS 0.419355 0.804878
279 PA1 GCS 0.419355 0.804878
280 3SA 0.417722 0.733333
281 HMC AGL GLC 0.417722 0.717391
282 BGC 0.416667 0.848485
283 GLC 0.416667 0.848485
284 GLA 0.416667 0.848485
285 XZZ BGC BGC 0.416667 0.702128
286 6SA 0.416667 0.733333
287 GIV 0.416667 0.848485
288 GXL 0.416667 0.848485
289 BMA 0.416667 0.848485
290 ALL 0.416667 0.848485
291 WOO 0.416667 0.848485
292 MAN 0.416667 0.848485
293 GAL 0.416667 0.848485
294 HSD G6D GLC HSD G6D GLC BGC 0.41573 0.702128
295 ACI G6D GLC ACI G6D GLC GLC 0.41573 0.702128
296 HSD G6D GLC HSD G6D GLC GLC 0.41573 0.702128
297 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.41573 0.702128
298 GAL NAG GAL 0.415584 0.702128
299 GCS GCS GCS GCS GCS GCS 0.415385 0.804878
300 GCS GCS GCS 0.415385 0.804878
301 GCS GCS GCS GCS GCS 0.415385 0.804878
302 P3M 0.414286 0.767442
303 MAN DGO 0.412698 0.914286
304 NAG NDG BMA 0.410256 0.634615
305 NAG NAG BMA 0.410256 0.634615
306 T6P 0.409836 0.767442
307 NAG MAN GAL MAN MAN NAG GAL 0.409091 0.6875
308 FUC BGC GAL NAG GAL 0.409091 0.717391
309 AMG 0.403846 0.857143
310 MBG 0.403846 0.857143
311 GYP 0.403846 0.857143
312 MMA 0.403846 0.857143
313 MAN 7D1 0.403226 0.888889
314 GAL MGC 0.402985 0.702128
315 GAL NGA A2G 0.402778 0.673469
316 MGL SGC BGC BGC 0.402299 0.622642
317 AGL GLC HMC AGL GLC BGC 0.402174 0.680851
318 FUC NDG GAL 0.4 0.717391
319 BGC BGC XYS BGC XYS GAL 0.4 0.916667
320 A2G GAL NAG FUC GAL GLC 0.4 0.673469
321 MBG A2G 0.4 0.702128
322 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.4 0.916667
323 GLC GAL NAG GAL FUC A2G 0.4 0.673469
324 AHR 0.4 0.742857
325 FUB 0.4 0.742857
326 A2G MBG 0.4 0.702128
327 RIB 0.4 0.742857
328 GAL NAG FUC 0.4 0.717391
329 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.4 0.916667
330 GAL NDG FUC 0.4 0.717391
331 32O 0.4 0.742857
332 FUC NAG GAL 0.4 0.717391
333 Z6J 0.4 0.742857
Ligand no: 2; Ligand: BGC; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL 1 1
2 BMA 1 1
3 GXL 1 1
4 GLA 1 1
5 ALL 1 1
6 GLC 1 1
7 BGC 1 1
8 GIV 1 1
9 MAN 1 1
10 WOO 1 1
11 32O 0.653846 0.866667
12 RIB 0.653846 0.866667
13 FUB 0.653846 0.866667
14 Z6J 0.653846 0.866667
15 AHR 0.653846 0.866667
16 BMA BMA MAN 0.545455 0.823529
17 GLA BGC 0.511628 0.848485
18 LAK 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 GLA GLC 0.511628 0.848485
23 GAL GAL 0.511628 0.848485
24 MLB 0.511628 0.848485
25 BMA GLA 0.511628 0.848485
26 BMA BMA BMA BMA BMA BMA MAN 0.5 0.823529
27 YDR 0.5 0.8
28 MAN BMA BMA BMA BMA BMA 0.5 0.823529
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC 0.488889 0.848485
31 MAN MAN MAN 0.488889 0.848485
32 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
33 BGP 0.461538 0.675
34 G6P 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 M6D 0.461538 0.675
38 BG6 0.461538 0.675
39 SHG 0.457143 0.875
40 GAF 0.457143 0.875
41 G2F 0.457143 0.875
42 X6X 0.457143 0.777778
43 2FG 0.457143 0.875
44 G3F 0.457143 0.875
45 PA1 0.457143 0.777778
46 1GN 0.457143 0.777778
47 GCS 0.457143 0.777778
48 2H5 0.457143 0.875
49 LB2 0.454545 0.848485
50 BGC BMA 0.454545 0.848485
51 BGC GAL 0.454545 0.848485
52 MAL 0.454545 0.848485
53 GLC GAL 0.454545 0.848485
54 M3M 0.454545 0.848485
55 GLA GAL 0.454545 0.848485
56 MAB 0.454545 0.848485
57 GLC BGC 0.454545 0.848485
58 BMA BMA 0.454545 0.848485
59 LBT 0.454545 0.848485
60 MAL MAL 0.454545 0.823529
61 CBK 0.454545 0.848485
62 GLA GLA 0.454545 0.848485
63 MAN GLC 0.454545 0.848485
64 CBI 0.454545 0.848485
65 N9S 0.454545 0.848485
66 GAL GLC 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 B2G 0.454545 0.848485
69 BGC GLC 0.454545 0.848485
70 LAT 0.454545 0.848485
71 GAL BGC 0.454545 0.848485
72 3MG 0.444444 0.875
73 TCB 0.444444 0.8
74 GLC SGC 0.444444 0.8
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 BGC BGC 0.431818 0.848485
78 2M4 0.431818 0.848485
79 MAN MAN 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CT3 0.416667 0.848485
84 GLC BGC GLC 0.416667 0.848485
85 MLR 0.416667 0.848485
86 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
87 GLC GLC GLC GLC GLC 0.416667 0.848485
88 GAL FUC 0.416667 0.848485
89 BMA BMA BMA 0.416667 0.848485
90 CTR 0.416667 0.848485
91 BGC GLC GLC 0.416667 0.848485
92 BGC GLC GLC GLC GLC 0.416667 0.848485
93 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
94 GLC GAL GAL 0.416667 0.848485
95 B4G 0.416667 0.848485
96 CEX 0.416667 0.848485
97 MAN BMA BMA BMA BMA 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
100 CTT 0.416667 0.848485
101 GLC GLC BGC 0.416667 0.848485
102 DXI 0.416667 0.848485
103 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
107 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
108 MTT 0.416667 0.848485
109 BMA MAN BMA 0.416667 0.848485
110 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
111 CE5 0.416667 0.848485
112 GAL GAL GAL 0.416667 0.848485
113 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
115 GLA GAL GLC 0.416667 0.848485
116 CE6 0.416667 0.848485
117 GLC BGC BGC BGC BGC 0.416667 0.848485
118 GLC BGC BGC 0.416667 0.848485
119 MAN BMA BMA 0.416667 0.848485
120 MT7 0.416667 0.848485
121 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
122 CE8 0.416667 0.848485
123 CEY 0.416667 0.848485
124 BGC BGC BGC 0.408163 0.848485
125 BGC BGC BGC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 SGC SGC BGC 0.408163 0.8
128 GLC BGC BGC BGC 0.408163 0.848485
129 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 TRE 0.405405 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 BM3 0.404762 0.7
135 NDG 0.404762 0.7
136 NAG 0.404762 0.7
137 HSQ 0.404762 0.7
138 A2G 0.404762 0.7
139 NGA 0.404762 0.7
140 FUB AHR AHR 0.4 0.764706
141 AHR AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HZ7; Ligand: MLR; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 5hz7.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZRU FMN 0.02163 0.4062 4.07609
2 2W3L DRO 0.008632 0.4228 8.33333
3 2BOS GLA GAL 0.004907 0.42525 8.82353
4 2BOS GLA GAL GLC 0.007846 0.41441 8.82353
5 4UAC ACR 0.000507 0.45842 29
6 3K00 MTT 0.000009944 0.55126 37.8973
7 2ZYK GLC GLC GLC GLC GLC GLC GLC GLC 0.0001868 0.48837 42.0655
8 2GH9 MLR 0.00005708 0.47619 43.2642
9 2XD3 GLC GLC GLC GLC GLC GLC GLC 0.0003226 0.47743 43.5096
10 1ELJ GLC GLC GLC 0.000002682 0.55761 45.4068
Pocket No.: 2; Query (leader) PDB : 5HZ7; Ligand: BGC; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 5hz7.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SVK ALF GDP 0.01212 0.41963 1.983
2 2AE2 PTO 0.04846 0.46533 2.69231
3 2AE2 NAP 0.04846 0.46533 2.69231
4 1RO7 CSF 0.01595 0.41571 3.861
5 1NW5 SAM 0.02203 0.40301 6.58307
6 1FQJ GDP 0.007518 0.42804 9.52381
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