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Receptor
PDB id Resolution Class Description Source Keywords
5LOF 2.2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE MBP-MCL1 COMPLEX WITH HIGHLY SELECT POTENT INHIBITOR OF MCL1 ESCHERICHIA COLI O157:H7, HOMO SAPIENSORGANISM_COMMON: HUMAN APOPTOSIS-INHIBITOR COMPLEX MCL-1 S S63845 MBP
Ref.: THE MCL1 INHIBITOR S63845 IS TOLERABLE AND EFFECTIV DIVERSE CANCER MODELS. NATURE V. 538 477 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAL A:402;
Valid;
none;
submit data
342.296 C12 H22 O11 C([C@...
70R A:401;
Valid;
none;
Kd = 0.19 nM
829.259 C39 H37 Cl F4 N6 O6 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LOF 2.2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE MBP-MCL1 COMPLEX WITH HIGHLY SELECT POTENT INHIBITOR OF MCL1 ESCHERICHIA COLI O157:H7, HOMO SAPIENSORGANISM_COMMON: HUMAN APOPTOSIS-INHIBITOR COMPLEX MCL-1 S S63845 MBP
Ref.: THE MCL1 INHIBITOR S63845 IS TOLERABLE AND EFFECTIV DIVERSE CANCER MODELS. NATURE V. 538 477 2016
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4WMT - 865 C37 H36 N6 O4 Cc1ccnc(c1....
2 4WGI - MAL C12 H22 O11 C([C@@H]1[....
3 4WMX Kd = 14.1 uM 3R7 C15 H13 N O4 S C=Cc1ccc(c....
4 4WMV ic50 = 93 uM 3R4 C9 H4 Cl F O2 S c1cc2c(cc1....
5 4WMW - MAL C12 H22 O11 C([C@@H]1[....
6 4WMS - MAL C12 H22 O11 C([C@@H]1[....
7 5LOF Kd = 0.19 nM 70R C39 H37 Cl F4 N6 O6 S Cc1c(ccc(c....
8 4WMU Kd = 0.18 uM 19H C20 H19 Cl2 N O3 Cc1cc(cc(c....
70% Homology Family (91)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 3VD8 - MTT C24 H42 O21 C([C@@H]1[....
2 6ANV - MTT C24 H42 O21 C([C@@H]1[....
3 3JYR Kd = 248 uM ACR C25 H43 N O18 C[C@@H]1[C....
4 4IFP - 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 5ZCA - MAL C12 H22 O11 C([C@@H]1[....
12 1ANF Ki = 3.5 uM GLC GLC n/a n/a
13 3MBP Ki = 0.16 uM GLC GLC GLC n/a n/a
14 1DMB Kd = 1.8 uM BCD C42 H70 O35 C([C@@H]1[....
15 1FQB - SOR GLC GLC n/a n/a
16 3SEU - MAL C12 H22 O11 C([C@@H]1[....
17 6EQZ - MAL C12 H22 O11 C([C@@H]1[....
18 5B3X - MAL C12 H22 O11 C([C@@H]1[....
19 3G7W - MLR C18 H32 O16 C([C@@H]1[....
20 3Q26 - MAL C12 H22 O11 C([C@@H]1[....
21 4MBP Ki = 2.3 uM GLC GLC GLC GLC n/a n/a
22 1FQD - GLO GLC GLC GLC n/a n/a
23 5MM3 - MAL C12 H22 O11 C([C@@H]1[....
24 3Q25 - MAL C12 H22 O11 C([C@@H]1[....
25 4JBZ - MAL C12 H22 O11 C([C@@H]1[....
26 3SER - MAL C12 H22 O11 C([C@@H]1[....
27 1LAX Kd = 2 uM GLC GLC n/a n/a
28 3SES - MAL C12 H22 O11 C([C@@H]1[....
29 1MDP - MAL C12 H22 O11 C([C@@H]1[....
30 1MDQ - MAL C12 H22 O11 C([C@@H]1[....
31 3SEX - MAL C12 H22 O11 C([C@@H]1[....
32 1JVX - MAL C12 H22 O11 C([C@@H]1[....
33 5B3Z - MAL C12 H22 O11 C([C@@H]1[....
34 1NL5 Kd = 6 nM MAL C12 H22 O11 C([C@@H]1[....
35 3G7V - MAL C12 H22 O11 C([C@@H]1[....
36 3RUM - MAL C12 H22 O11 C([C@@H]1[....
37 1JVY - MAL C12 H22 O11 C([C@@H]1[....
38 3Q28 - MAL C12 H22 O11 C([C@@H]1[....
39 3SEW - MAL C12 H22 O11 C([C@@H]1[....
40 3LBS - MAL C12 H22 O11 C([C@@H]1[....
41 1EZ9 Kd = 8 uM GLO GLC GLC GLC n/a n/a
42 3Q27 - MAL C12 H22 O11 C([C@@H]1[....
43 5BMY - MAL C12 H22 O11 C([C@@H]1[....
44 1FQA - SOR GLC GLC GLC n/a n/a
45 1MPD - MAL C12 H22 O11 C([C@@H]1[....
46 4RG5 - MAL C12 H22 O11 C([C@@H]1[....
47 3HPI Kd = 6.6 uM SUC C12 H22 O11 C([C@@H]1[....
48 5B3W - MAL C12 H22 O11 C([C@@H]1[....
49 2VGQ - MTT C24 H42 O21 C([C@@H]1[....
50 5IHJ - MLR C18 H32 O16 C([C@@H]1[....
51 5CFV - MAL C12 H22 O11 C([C@@H]1[....
52 5II5 - MAL C12 H22 O11 C([C@@H]1[....
53 5II4 - MAL C12 H22 O11 C([C@@H]1[....
54 5IQZ - MAL C12 H22 O11 C([C@@H]1[....
55 4WMT - 865 C37 H36 N6 O4 Cc1ccnc(c1....
56 4WGI - MAL C12 H22 O11 C([C@@H]1[....
57 4WMX Kd = 14.1 uM 3R7 C15 H13 N O4 S C=Cc1ccc(c....
58 4WMV ic50 = 93 uM 3R4 C9 H4 Cl F O2 S c1cc2c(cc1....
59 4WMW - MAL C12 H22 O11 C([C@@H]1[....
60 4WMS - MAL C12 H22 O11 C([C@@H]1[....
61 5LOF Kd = 0.19 nM 70R C39 H37 Cl F4 N6 O6 S Cc1c(ccc(c....
62 4WMU Kd = 0.18 uM 19H C20 H19 Cl2 N O3 Cc1cc(cc(c....
63 5OSQ - MAL C12 H22 O11 C([C@@H]1[....
64 3D4G - MAL C12 H22 O11 C([C@@H]1[....
65 4WTH - MAL C12 H22 O11 C([C@@H]1[....
66 4YS9 - MAL C12 H22 O11 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 3H4Z - GLC GLC n/a n/a
72 5WPZ - MAL C12 H22 O11 C([C@@H]1[....
73 5WQ6 - MAL C12 H22 O11 C([C@@H]1[....
74 5H7Q - MAL C12 H22 O11 C([C@@H]1[....
75 3OAI - MAL C12 H22 O11 C([C@@H]1[....
76 5TTD - MLR C18 H32 O16 C([C@@H]1[....
77 4KYD - MAL C12 H22 O11 C([C@@H]1[....
78 5JST - MAL C12 H22 O11 C([C@@H]1[....
79 2XZ3 - MAL C12 H22 O11 C([C@@H]1[....
80 3N94 - MAL C12 H22 O11 C([C@@H]1[....
81 4XZS - GLC GLC n/a n/a
82 5H7N - MTT C24 H42 O21 C([C@@H]1[....
83 4PE2 - MAL MAL n/a n/a
84 4TSM - MTT C24 H42 O21 C([C@@H]1[....
85 4IKM - MAL C12 H22 O11 C([C@@H]1[....
86 1Y4C - GLC GLC n/a n/a
87 5C7R - MLR C18 H32 O16 C([C@@H]1[....
88 5DFM - MAL C12 H22 O11 C([C@@H]1[....
89 4IRL - MTT C24 H42 O21 C([C@@H]1[....
90 1MG1 - MAL C12 H22 O11 C([C@@H]1[....
91 5AZ7 - MAL C12 H22 O11 C([C@@H]1[....
50% Homology Family (100)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 3VD8 - MTT C24 H42 O21 C([C@@H]1[....
2 6ANV - MTT C24 H42 O21 C([C@@H]1[....
3 3JYR Kd = 248 uM ACR C25 H43 N O18 C[C@@H]1[C....
4 4IFP - MAL C12 H22 O11 C([C@@H]1[....
5 5I04 - MAL C12 H22 O11 C([C@@H]1[....
6 3SET - MAL C12 H22 O11 C([C@@H]1[....
7 3SEY - MAL C12 H22 O11 C([C@@H]1[....
8 5B3Y - MAL C12 H22 O11 C([C@@H]1[....
9 1JW5 - GLC GLC n/a n/a
10 3Q29 - MAL C12 H22 O11 C([C@@H]1[....
11 1FQC - GLO GLC GLC n/a n/a
12 5ZCA - MAL C12 H22 O11 C([C@@H]1[....
13 1ANF Ki = 3.5 uM GLC GLC n/a n/a
14 3MBP Ki = 0.16 uM GLC GLC GLC n/a n/a
15 1DMB Kd = 1.8 uM BCD C42 H70 O35 C([C@@H]1[....
16 1FQB - SOR GLC GLC n/a n/a
17 3SEU - MAL C12 H22 O11 C([C@@H]1[....
18 6EQZ - MAL C12 H22 O11 C([C@@H]1[....
19 5B3X - MAL C12 H22 O11 C([C@@H]1[....
20 3G7W - MLR C18 H32 O16 C([C@@H]1[....
21 3Q26 - MAL C12 H22 O11 C([C@@H]1[....
22 4MBP Ki = 2.3 uM GLC GLC GLC GLC n/a n/a
23 1FQD - GLO GLC GLC GLC n/a n/a
24 5MM3 - MAL C12 H22 O11 C([C@@H]1[....
25 3Q25 - MAL C12 H22 O11 C([C@@H]1[....
26 4JBZ - MAL C12 H22 O11 C([C@@H]1[....
27 3SER - MAL C12 H22 O11 C([C@@H]1[....
28 1LAX Kd = 2 uM GLC GLC n/a n/a
29 3SES - MAL C12 H22 O11 C([C@@H]1[....
30 1MDP - MAL C12 H22 O11 C([C@@H]1[....
31 1MDQ - MAL C12 H22 O11 C([C@@H]1[....
32 3SEX - MAL C12 H22 O11 C([C@@H]1[....
33 1JVX - MAL C12 H22 O11 C([C@@H]1[....
34 5B3Z - MAL C12 H22 O11 C([C@@H]1[....
35 1NL5 Kd = 6 nM MAL C12 H22 O11 C([C@@H]1[....
36 3G7V - MAL C12 H22 O11 C([C@@H]1[....
37 3RUM - MAL C12 H22 O11 C([C@@H]1[....
38 1JVY - MAL C12 H22 O11 C([C@@H]1[....
39 3Q28 - MAL C12 H22 O11 C([C@@H]1[....
40 3SEW - MAL C12 H22 O11 C([C@@H]1[....
41 3LBS - MAL C12 H22 O11 C([C@@H]1[....
42 1EZ9 Kd = 8 uM GLO GLC GLC GLC n/a n/a
43 3Q27 - MAL C12 H22 O11 C([C@@H]1[....
44 5BMY - MAL C12 H22 O11 C([C@@H]1[....
45 1FQA - SOR GLC GLC GLC n/a n/a
46 1MPD - MAL C12 H22 O11 C([C@@H]1[....
47 4RG5 - MAL C12 H22 O11 C([C@@H]1[....
48 3HPI Kd = 6.6 uM SUC C12 H22 O11 C([C@@H]1[....
49 5B3W - MAL C12 H22 O11 C([C@@H]1[....
50 2VGQ - MTT C24 H42 O21 C([C@@H]1[....
51 5IHJ - MLR C18 H32 O16 C([C@@H]1[....
52 5CFV - MAL C12 H22 O11 C([C@@H]1[....
53 5II5 - MAL C12 H22 O11 C([C@@H]1[....
54 5II4 - MAL C12 H22 O11 C([C@@H]1[....
55 5IQZ - MAL C12 H22 O11 C([C@@H]1[....
56 4WMT - 865 C37 H36 N6 O4 Cc1ccnc(c1....
57 4WGI - MAL C12 H22 O11 C([C@@H]1[....
58 4WMX Kd = 14.1 uM 3R7 C15 H13 N O4 S C=Cc1ccc(c....
59 4WMV ic50 = 93 uM 3R4 C9 H4 Cl F O2 S c1cc2c(cc1....
60 4WMW - MAL C12 H22 O11 C([C@@H]1[....
61 4WMS - MAL C12 H22 O11 C([C@@H]1[....
62 5LOF Kd = 0.19 nM 70R C39 H37 Cl F4 N6 O6 S Cc1c(ccc(c....
63 4WMU Kd = 0.18 uM 19H C20 H19 Cl2 N O3 Cc1cc(cc(c....
64 5OSQ - MAL C12 H22 O11 C([C@@H]1[....
65 3D4G - MAL C12 H22 O11 C([C@@H]1[....
66 4WVH - MAL C12 H22 O11 C([C@@H]1[....
67 4WVG - MAL C12 H22 O11 C([C@@H]1[....
68 4WTH - MAL C12 H22 O11 C([C@@H]1[....
69 4YS9 - MAL C12 H22 O11 C([C@@H]1[....
70 4MY2 - MAL C12 H22 O11 C([C@@H]1[....
71 4KYC - MAL C12 H22 O11 C([C@@H]1[....
72 1HSJ - GLC GLC n/a n/a
73 5HZ7 - MLR C18 H32 O16 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 4TSM - MTT C24 H42 O21 C([C@@H]1[....
91 4IKM - MAL C12 H22 O11 C([C@@H]1[....
92 1Y4C - GLC GLC n/a n/a
93 5T05 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
94 5T0A - GNS BDP GNS IDS GNS BDP NPO n/a n/a
95 5T03 - GNS BDP GNS BDP GNS BDP NPO n/a n/a
96 5C7R - MLR C18 H32 O16 C([C@@H]1[....
97 5DFM - MAL C12 H22 O11 C([C@@H]1[....
98 4IRL - MTT C24 H42 O21 C([C@@H]1[....
99 1MG1 - MAL C12 H22 O11 C([C@@H]1[....
100 5AZ7 - MAL C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAL; Similar ligands found: 333
No: Ligand ECFP6 Tc MDL keys Tc
1 GLA GLA 1 1
2 GAL BGC 1 1
3 GLC GAL 1 1
4 BMA GAL 1 1
5 LBT 1 1
6 BGC GAL 1 1
7 CBI 1 1
8 MAL 1 1
9 CBK 1 1
10 BGC BMA 1 1
11 N9S 1 1
12 MAB 1 1
13 LAT 1 1
14 GLA GAL 1 1
15 B2G 1 1
16 BMA BMA BMA 0.909091 1
17 GLA GAL GLC 0.909091 1
18 GLC BGC BGC 0.909091 1
19 GLC BGC BGC BGC 0.909091 1
20 GLC GLC GLC GLC GLC 0.909091 1
21 CT3 0.909091 1
22 BGC GLC GLC GLC 0.909091 1
23 BGC BGC BGC BGC 0.909091 1
24 CTT 0.909091 1
25 CTR 0.909091 1
26 GLC GAL GAL 0.909091 1
27 MAN BMA BMA BMA BMA BMA 0.909091 1
28 BGC BGC BGC GLC 0.909091 1
29 CEY 0.909091 1
30 B4G 0.909091 1
31 BGC BGC BGC 0.909091 1
32 GLC GLC BGC 0.909091 1
33 CE5 0.909091 1
34 BGC BGC BGC BGC BGC BGC 0.909091 1
35 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.909091 1
36 BMA BMA BMA BMA BMA BMA 0.909091 1
37 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.909091 1
38 GLA GAL BGC 0.909091 1
39 MLR 0.909091 1
40 MAN BMA BMA 0.909091 1
41 BGC GLC GLC GLC GLC GLC GLC 0.909091 1
42 BMA BMA BMA BMA BMA 0.909091 1
43 BGC BGC GLC 0.909091 1
44 MAN MAN BMA BMA BMA BMA 0.909091 1
45 BGC GLC GLC 0.909091 1
46 BGC BGC BGC BGC BGC 0.909091 1
47 MT7 0.909091 1
48 GLC BGC BGC BGC BGC 0.909091 1
49 CE6 0.909091 1
50 MTT 0.909091 1
51 CE8 0.909091 1
52 MAN BMA BMA BMA BMA 0.909091 1
53 GLC BGC GLC 0.909091 1
54 DXI 0.909091 1
55 GLC BGC BGC BGC BGC BGC 0.909091 1
56 CEX 0.909091 1
57 GAL GAL GAL 0.909091 1
58 BMA MAN BMA 0.909091 1
59 BGC GLC GLC GLC GLC 0.909091 1
60 GLA GAL GAL 0.816327 1
61 BGC BGC BGC BGC BGC BGC BGC BGC 0.754717 1
62 BMA BMA GLA BMA BMA 0.689655 1
63 XYT 0.685185 0.767442
64 LAT GLA 0.680851 1
65 GLC GLC GLC BGC 0.672414 1
66 U63 0.647059 0.891892
67 MMA MAN 0.64 0.942857
68 DR5 0.64 0.942857
69 GLA EGA 0.634615 0.942857
70 GAL FUC 0.615385 0.941176
71 2M4 0.612245 1
72 BGC GAL FUC 0.610169 0.970588
73 FUC GAL GLC 0.610169 0.970588
74 8B7 0.610169 0.970588
75 GLC GAL FUC 0.610169 0.970588
76 LAT FUC 0.610169 0.970588
77 BGC GLA GAL FUC 0.609375 0.970588
78 BQZ 0.608696 0.909091
79 BGC GAL NAG GAL 0.606061 0.733333
80 GAL NAG GAL GLC 0.606061 0.733333
81 BMA BMA BMA BMA 0.603448 0.941176
82 M3M 0.6 1
83 LB2 0.6 1
84 NGR 0.6 1
85 MAN GLC 0.6 1
86 MAL EDO 0.592593 0.942857
87 BGC BGC BGC XYS GAL 0.588235 0.942857
88 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.588235 0.942857
89 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.588235 0.942857
90 BGC BGC BGC XYS BGC BGC 0.588235 0.942857
91 LAT NAG GAL 0.588235 0.733333
92 GLC GAL NAG GAL 0.588235 0.733333
93 NGA GAL BGC 0.587302 0.733333
94 TRE 0.581395 1
95 ABD 0.57971 0.75
96 NLC 0.578947 0.733333
97 NDG GAL 0.578947 0.733333
98 GAL NDG 0.578947 0.733333
99 5GO 0.578947 0.66
100 DEL 0.574074 0.970588
101 MVP 0.571429 0.733333
102 GAL NGA GLA BGC GAL 0.571429 0.733333
103 GAL BGC BGC XYS 0.569231 0.942857
104 SGA BGC 0.568965 0.66
105 BGC BGC 0.566038 0.914286
106 BMA BMA 0.566038 0.914286
107 GLC GLC XYP 0.557377 1
108 BGC BGC XYS BGC 0.552239 0.942857
109 NAG GAL BGC 0.552239 0.733333
110 GLA GAL BGC 5VQ 0.551724 0.891892
111 G2F BGC BGC BGC BGC BGC 0.55 0.868421
112 GLA MBG 0.54902 0.942857
113 GLC ACI G6D BGC 0.547945 0.733333
114 GLC G6D ACI GLC 0.547945 0.733333
115 GLC ACI GLD GLC 0.547945 0.733333
116 GLC G6D ADH GLC 0.547945 0.733333
117 GLC BGC BGC BGC BGC BGC BGC 0.545455 1
118 BGC BGC BGC GLC BGC BGC 0.545455 1
119 BMA BMA MAN 0.535714 1
120 MAN MAN BMA 0.535714 1
121 NGA GLA GAL BGC 0.535211 0.733333
122 GAL BGC BGC BGC XYS BGC XYS 0.533333 0.942857
123 BGC BGC BGC XYS BGC XYS GAL 0.533333 0.942857
124 BGC BGC BGC XYS BGC XYS XYS 0.528571 0.942857
125 BGC BGC XYS BGC XYS BGC XYS 0.528571 0.942857
126 GLC BGC BGC XYS BGC XYS XYS 0.528571 0.942857
127 BMA MAN MAN MAN 0.525424 1
128 GLA GAL GLC NBU 0.52459 0.846154
129 FUC BGC GAL 0.52459 0.970588
130 GLC GLC G6D ACI GLC GLC GLC 0.519481 0.733333
131 GLC ACI GLD GAL 0.519481 0.702128
132 GLC ACI G6D GLC 0.519481 0.702128
133 BGC BGC BGC FRU 0.516129 0.868421
134 DOM 0.509091 0.942857
135 G3I 0.507937 0.767442
136 LMU 0.507937 0.785714
137 DMU 0.507937 0.785714
138 UMQ 0.507937 0.785714
139 OXZ BGC BGC 0.507937 0.6875
140 G2I 0.507937 0.767442
141 LMT 0.507937 0.785714
142 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.506329 0.942857
143 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.506329 0.942857
144 GAL BGC BGC BGC XYS XYS 0.506329 0.942857
145 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.506329 0.942857
146 GLC BGC BGC XYS BGC XYS XYS GAL 0.506329 0.942857
147 FMO 0.5 0.868421
148 MAN BMA NAG 0.5 0.733333
149 SOR GLC GLC 0.5 0.970588
150 GLA GAL NAG 0.5 0.733333
151 8VZ 0.5 0.673469
152 ACR GLC GLC GLC 0.493827 0.702128
153 GLC GLC DAF BGC 0.493827 0.702128
154 GLC GLC ACI G6D GLC GLC 0.493827 0.702128
155 ARE 0.493827 0.733333
156 GLC GLC AGL HMC GLC 0.493827 0.702128
157 AAO 0.493827 0.733333
158 GLC GLC XYS 0.492308 0.970588
159 MAN BMA MAN 0.491803 1
160 CGC 0.491525 0.941176
161 5QP 0.491228 0.885714
162 GAL MBG 0.490909 0.942857
163 MDM 0.490909 0.942857
164 RZM 0.490909 0.688889
165 M13 0.490909 0.942857
166 GAL NAG MAN 0.485294 0.733333
167 SOR GLC GLC GLC 0.484848 0.970588
168 GLO GLC GLC GLC 0.484848 0.970588
169 6UZ 0.484848 0.846154
170 LAG 0.484848 0.6
171 GAL BGC NAG GAL 0.478873 0.733333
172 GTM BGC BGC 0.477612 0.868421
173 10M 0.477612 0.733333
174 MAN MAN MAN MAN 0.476923 1
175 MAN MAN BMA MAN 0.476923 1
176 GLA GAL NAG FUC GAL GLC 0.47619 0.717391
177 GAL GAL SO4 0.47619 0.66
178 NAG BMA 0.47619 0.653061
179 GAL NGA 0.47541 0.733333
180 A2G GAL 0.47541 0.733333
181 GAL A2G 0.47541 0.733333
182 GLA BMA 0.472727 1
183 GLC BGC 0.472727 1
184 GAL GAL 0.472727 1
185 GLA GLC 0.472727 1
186 BGC GLA 0.472727 1
187 GAL GLC 0.472727 1
188 GLA BGC 0.472727 1
189 BMA GLA 0.472727 1
190 BMA MAN 0.472727 1
191 MAN MAN 0.472727 1
192 BGC GLC 0.472727 1
193 MLB 0.472727 1
194 GLC GLC 0.472727 1
195 MAN BMA 0.472727 1
196 LAK 0.472727 1
197 NPJ 0.470588 0.622642
198 FUC GAL NAG GAL BGC 0.469136 0.717391
199 GAL GLC NAG GAL FUC 0.469136 0.717391
200 GLC NAG GAL GAL FUC 0.469136 0.717391
201 MAN MAN MAN GLC 0.46875 1
202 ABL 0.466667 0.702128
203 FRU GAL 0.465517 0.842105
204 BMA FRU 0.465517 0.842105
205 DAF BGC 0.464789 0.733333
206 DAF GLC 0.464789 0.733333
207 TM6 0.463768 0.916667
208 BGC SGC BGC SGC BGC SGC BGC SGC 0.463768 0.916667
209 LSE 0.462687 0.6875
210 FUC GLA GLA 0.460317 0.970588
211 GAL GAL FUC 0.460317 0.970588
212 FUC GAL GLA 0.460317 0.970588
213 GLA GLA FUC 0.460317 0.970588
214 GLA GAL FUC 0.460317 0.970588
215 IFM BMA 0.457627 0.711111
216 9MR 0.457627 0.744186
217 IFM BGC 0.457627 0.711111
218 BMA IFM 0.457627 0.711111
219 BGC OXZ 0.457627 0.666667
220 RCB 0.457143 0.622642
221 GLO GLC GLC 0.457143 0.942857
222 MAN MAN MAN 0.45614 1
223 GLC GLC GLC GLC BGC 0.45614 1
224 GLC GLC GLC GLC GLC BGC 0.45614 1
225 BMA MAN MAN 0.45614 1
226 GLC GLC GLC 0.45614 1
227 WOO 0.454545 0.848485
228 GIV 0.454545 0.848485
229 BGC 0.454545 0.848485
230 ALL 0.454545 0.848485
231 GAL 0.454545 0.848485
232 GLA 0.454545 0.848485
233 GLC 0.454545 0.848485
234 GXL 0.454545 0.848485
235 BMA 0.454545 0.848485
236 MAN 0.454545 0.848485
237 ACI GLD GLC GAL 0.453333 0.733333
238 DAF BGC GLC 0.453333 0.733333
239 DAF GLC GLC 0.453333 0.733333
240 MGL SGC BGC BGC 0.450704 0.868421
241 MGL SGC GLC GLC 0.450704 0.868421
242 CM5 0.450704 0.891892
243 MAN MAN MAN BMA MAN 0.450704 1
244 BGC BGC SGC MGL 0.450704 0.868421
245 MAN MNM 0.45 0.702128
246 GLC DMJ 0.45 0.695652
247 A2G GAL BGC FUC 0.45 0.717391
248 NOJ GLC 0.45 0.695652
249 NOY BGC 0.45 0.702128
250 BMA MAN MAN MAN MAN 0.449275 1
251 GCS GCS 0.448276 0.767442
252 PA1 GCS 0.448276 0.767442
253 M5S 0.447761 1
254 MAN BMA MAN MAN MAN 0.447761 1
255 TXT 0.447368 0.767442
256 GAC 0.447368 0.767442
257 GLC GAL NAG GAL FUC FUC 0.447059 0.702128
258 BGC GAL NAG GAL FUC FUC 0.447059 0.702128
259 GAL NAG GAL NAG GAL NAG 0.445946 0.673469
260 NAG GAL GAL NAG GAL 0.445946 0.6875
261 NAG GAL GAL NAG 0.445946 0.6875
262 MA4 0.444444 0.891892
263 QV4 0.444444 0.733333
264 MAN DGO 0.440678 0.914286
265 3SA 0.44 0.733333
266 Z6J 0.439024 0.742857
267 GLC GLC GLC PO4 SGC GLC 0.439024 0.66
268 AHR 0.439024 0.742857
269 RIB 0.439024 0.742857
270 FUB 0.439024 0.742857
271 32O 0.439024 0.742857
272 T6P 0.438596 0.767442
273 MMA 0.4375 0.857143
274 MBG 0.4375 0.857143
275 GYP 0.4375 0.857143
276 AMG 0.4375 0.857143
277 MAN G63 0.435484 0.653061
278 GDQ GLC 0.435484 0.666667
279 4MU BGC BGC 0.434211 0.767442
280 ISX 0.433333 0.761905
281 MAN 7D1 0.431034 0.888889
282 ACR 0.43038 0.733333
283 QPS 0.43038 0.733333
284 GAL MGC 0.428571 0.702128
285 4MU BGC BGC BGC BGC 0.428571 0.767442
286 GAL NDG FUC 0.422535 0.717391
287 FUC NDG GAL 0.422535 0.717391
288 HMC AGL GLC 0.421053 0.717391
289 KHO 0.421053 0.888889
290 GCS GCS GCS 0.419355 0.767442
291 GCS GCS GCS GCS GCS 0.419355 0.767442
292 GCS GCS GCS GCS GCS GCS 0.419355 0.767442
293 GAL NAG GAL 0.418919 0.702128
294 NGT GAL 0.41791 0.66
295 GAL NGT 0.41791 0.66
296 P3M 0.41791 0.767442
297 GLC GAL NAG GAL FUC A2G 0.417582 0.673469
298 A2G GAL NAG FUC GAL GLC 0.417582 0.673469
299 TUR 0.416667 0.842105
300 BTU 0.416667 0.842105
301 GLC FRU 0.416667 0.842105
302 GLA MAN ABE 0.414286 0.916667
303 NAG NAG BMA 0.413333 0.634615
304 NAG NDG BMA 0.413333 0.634615
305 ACR GLC GLC GLC GLC 0.4125 0.702128
306 ACR GLC 0.4125 0.702128
307 AHR AHR AHR AHR AHR AHR 0.410714 0.857143
308 FUB AHR AHR 0.410714 0.857143
309 VAM 0.409836 0.868421
310 GLF B8D 0.409836 0.775
311 DAF GLC DAF GLC GLC 0.409639 0.702128
312 ACI GLD GLC ACI G6D BGC 0.409639 0.702128
313 AC1 GLC AC1 BGC 0.409639 0.702128
314 ACI G6D GLC ACI G6D BGC 0.409639 0.702128
315 BGC GLC AC1 GLC GLC GLC AC1 0.409639 0.702128
316 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.409639 0.702128
317 MAN MMA MAN 0.409091 0.942857
318 FUB AHR 0.407407 0.857143
319 AHR AHR 0.407407 0.857143
320 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.406977 0.653061
321 4U0 0.406593 0.66
322 BGC BGC SSG PIH 0.405063 0.767442
323 GLA MAN RAM ABE 0.405063 0.891892
324 G1P 0.403846 0.697674
325 GL1 0.403846 0.697674
326 XGP 0.403846 0.697674
327 M1P 0.403846 0.697674
328 GLC IFM 0.403226 0.727273
329 MAN IFM 0.403226 0.727273
330 MAN MAN MAN MAN MAN MAN MAN 0.402597 1
331 XZZ BGC BGC 0.402439 0.702128
332 ACG 0.402299 0.695652
333 FUC GAL 0.4 0.941176
Ligand no: 2; Ligand: 70R; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 70R 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LOF; Ligand: 70R; Similar sites found with APoc: 250
This union binding pocket(no: 1) in the query (biounit: 5lof.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1UO4 PIH None
3 4WG0 CHD None
4 5NNT DPV None
5 1ZEI CRS None
6 3B99 U51 1.05263
7 3G5N PB2 1.2605
8 1SJD NPG 1.3587
9 4WCX ALA 1.66667
10 3SQP 3J8 1.67364
11 5J32 IPM 1.73697
12 5OLR RAM ADA RAM 1.73745
13 2V95 HCY 1.88679
14 1CZA ADP 1.9305
15 6CGN DA 1.9305
16 1A05 IPM 1.95531
17 1GNI OLA 2.12355
18 3BJC WAN 2.12355
19 3W54 RNB 2.12766
20 5DNU KKN 2.18182
21 6BR9 PGV 2.22841
22 6BR9 6OU 2.22841
23 1XMY ROL 2.26131
24 5A3Y VAL LYS 2.3166
25 1XPJ TLA 2.38095
26 6A0S NDP 2.40964
27 3SP6 IL2 2.45614
28 3HP9 CF1 2.48963
29 4MRP GSH 2.50965
30 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.51046
31 1Q19 SSC 2.58449
32 3RS8 ALA TRP LEU PHE GLU ALA 2.58964
33 5MZI FYK 2.60304
34 3G58 988 2.62467
35 6CS8 F9Y 2.7027
36 4G86 BNT 2.8169
37 5A4W QCT 2.83019
38 5IUY BOG 2.86976
39 3O01 DXC 2.92208
40 4WGF HX2 2.92683
41 5X3R 7Y3 2.92683
42 3RK0 AMP 2.95359
43 1TUK PGM 2.98507
44 2RH1 CLR 3
45 2GWH PCI 3.02013
46 6DIO CIT 3.0303
47 3DTU DXC 3.05344
48 2OG2 MLI 3.06407
49 3WXL ADP 3.0888
50 4RW3 SHV 3.0888
51 5H41 IFM 3.0888
52 4IBF 1D5 3.10078
53 4R29 SAM 3.125
54 3E2M E2M 3.24324
55 5OLK DTP 3.25581
56 5CX6 CDP 3.28185
57 3KP6 SAL 3.31126
58 1R6N 434 3.31754
59 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.40136
60 5URY PAM 3.42466
61 2Q8G AZX 3.4398
62 4V1F BQ1 3.48837
63 6BR8 PGV 3.57143
64 3NB0 G6P 3.66795
65 3AQT RCO 3.67347
66 1M48 FRG 3.7594
67 5U83 ZN8 3.77358
68 4RHP PEF 3.82979
69 3B6C SDN 3.84615
70 3BOF HCS 3.861
71 3B9Z CO2 3.86598
72 1OW4 2AN 3.87597
73 5WZU 7W3 4.06504
74 5A86 D7E 4.14013
75 6B21 C9V 4.18719
76 2BCG GER 4.19426
77 4XDA ADP 4.20712
78 4AF5 CIT 4.21053
79 4KFU ACP 4.24528
80 1JAY F42 4.24528
81 5KD8 TNR 4.2471
82 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 4.2623
83 5LXT 7AK 4.26966
84 5LXT GDP 4.26966
85 2CIX CEJ 4.34783
86 5X80 SAL 4.375
87 4MNS 2AX 4.40252
88 4IA6 EIC 4.44015
89 3RWP ABQ 4.50161
90 5K52 OCD 4.5283
91 5UC4 83S 4.54545
92 2WW4 ADP 4.59364
93 2WH8 II2 4.60048
94 5Y02 HBX 4.6729
95 2YLD CMO 4.72441
96 5Y80 IRE 4.72973
97 2F7A BEZ 4.74138
98 1P72 THM 4.79042
99 5TSH ADP 4.82625
100 5OSW DIU 4.82625
101 5OSW AE4 4.82625
102 1MXG ACR 4.82759
103 5TDF ADE 4.87239
104 3SE5 ANP 4.87805
105 6CS9 PIO 4.87805
106 4ZGM 32M 4.91803
107 5LX9 OLB 4.92958
108 4DE3 DN8 4.94297
109 5N26 CPT 4.94506
110 3KO0 TFP 4.9505
111 5W7B MYR 4.96454
112 1JGS SAL 5.07246
113 4RYV ZEA 5.16129
114 3E70 GDP 5.18293
115 5IJJ I6P 5.20833
116 3ZUY TCH 5.26316
117 4COL DTP 5.40541
118 5CXI 5TW 5.41872
119 5KAU RHQ 5.45455
120 6CB2 OLC 5.46075
121 3A06 FOM 5.58511
122 3R9V DXC 5.59441
123 4EIL FOL 5.59846
124 1TV5 N8E 5.64334
125 4HEE 14R 5.67376
126 5OVV ACE ILE GLU SER THR GLU ILE 5.69106
127 2GBB CIT 5.76923
128 2OFW ADX 5.76923
129 5IM3 DTP 5.79151
130 4K10 NI9 5.80111
131 4RC8 STE 5.85586
132 3KPE TM3 5.88235
133 5TWO 7MV 5.88235
134 2VWA PTY 5.94059
135 6AP6 TLF 5.94796
136 5UXM TRP 5.96026
137 5C9J DAO 6.06061
138 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 6.08696
139 2OI2 DP6 6.16438
140 2YIV YIV 6.17761
141 2Q4G CIT 6.20155
142 4DR9 BB2 6.25
143 5OCA 9QZ 6.34921
144 4WQ2 3SU 6.35838
145 3IX9 MTX 6.37066
146 1UUY PPI 6.58683
147 3I6B KDO 6.66667
148 2PEZ DAT 6.70391
149 1NF8 BOG 6.76329
150 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 6.86275
151 5DKK FMN 6.89655
152 3W9F I3P 6.92308
153 5AZC PGT 7
154 2D3M COA 7.14286
155 2P4Y C03 7.22022
156 5O22 C3R 7.26644
157 3P9T TCL 7.30594
158 4HBM 0Y7 7.5
159 2V0U FMN 7.53425
160 2OKL BB2 7.56757
161 1M7G AV2 7.58294
162 1TIQ COA 7.77778
163 4O4Z N2O 7.79221
164 5FQK 6NT 7.80669
165 1W55 GPP 7.81671
166 5C1M OLC 8
167 5C1M CLR 8
168 5K53 STE 8.01527
169 3LMS GLY 8.10811
170 4OB6 S2T 8.21114
171 1J78 VDY 8.29694
172 1J78 OLA 8.29694
173 6C0B PAM 8.33333
174 6C0B MLI 8.33333
175 3AB4 THR 8.42697
176 5XJ7 87O 8.45771
177 5V4R MGT 8.64198
178 2ALG DAO 8.69565
179 5CHR 4NC 8.75912
180 3WFD AXO 8.8172
181 3TDC 0EU 8.88031
182 1S17 GNR 8.88889
183 4V3I ASP LEU THR ARG PRO 8.94942
184 5X13 HC4 9.04255
185 6AYI C3G 9.04523
186 1ECM TSA 9.17431
187 1RV1 IMZ 9.41177
188 2QQD AG2 9.43396
189 1H0A I3P 9.49367
190 3KC1 2T6 9.49555
191 2IYG FMN 9.67742
192 5MWE TCE 9.87654
193 3WUR O4B 9.94152
194 1NU4 MLA 10.3093
195 4F4S EFO 10.5263
196 3KYQ DPV 10.5528
197 1D1G MTX 10.7143
198 2BO4 FLC 11.0831
199 5FH7 5XL 11.2903
200 1GEG GLC 11.3281
201 5LWY OLB 11.7647
202 2OZ5 7XY 11.8243
203 3RET PYR 12.8713
204 3RET SAL 12.8713
205 1W3R PYR 12.963
206 5M36 9SZ 13.5371
207 2ATJ BHO 13.6364
208 2W1A TSA 14.4444
209 5N7O 69Y 14.4796
210 2PRG BRL 14.7727
211 1DTL BEP 14.9068
212 6GMN F4E 15.4639
213 4OR7 25U 15.7576
214 2WOR 2AN 16
215 4NTO 1PW 16.4251
216 4YSX E23 16.6667
217 4EJ1 FOL 16.9811
218 4OGQ 1O2 17.2414
219 4OGQ 7PH 17.2414
220 4OGQ UMQ 17.2414
221 4MGA 27L 17.2549
222 3UUA 0CZ 17.5299
223 2J5V PCA 17.7112
224 5AAV GW5 17.8571
225 6BVK EAV 19.1617
226 6BVM EBV 19.1617
227 6BVI EC4 19.1617
228 6BVL EBY 19.1617
229 6BVJ EAS 19.1617
230 5Z84 CHD 20.1835
231 5ZCO CHD 20.1835
232 5W97 CHD 20.1835
233 5ZCO PEK 20.1835
234 5Z84 PEK 20.1835
235 2QQC AG2 20.7547
236 4URX FK1 21.0811
237 1MT1 AG2 21.1538
238 1N13 AG2 21.1538
239 3LQV ADE 23.0769
240 1L0I PSR 24.359
241 5N8V KZZ 24.6377
242 3N7S 3N7 26.0417
243 3QKD HI0 28.1768
244 3F8C HT1 29.3651
245 2XRH NIO 31
246 3ZLR X0B 31.0127
247 2Y69 CHD 33.3333
248 6GL8 F3Q 33.7209
249 4QVX 3CQ 35.3293
250 2W3L DRO 40.9722
Pocket No.: 2; Query (leader) PDB : 5LOF; Ligand: MAL; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 5lof.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3WD1 ST7 1.78926
2 1W3Y PVC 2.50965
3 1Q19 SSC 2.58449
4 3JZ0 APC 2.78746
5 3IE3 N11 2.87081
6 1EWF PC1 3.07018
7 3EPW JMQ 3.84615
8 1ZB6 GST 4.56026
9 3CAQ NDP 7.05521
10 2BOS GLA GAL 8.82353
11 2I5F 5IP 10.0917
12 4P6W MOF 11.9048
13 4MZU TYD 14.1026
14 1QIN GIP 15.847
15 4UAC ACR 30.75
16 2W3L DRO 40.9722
17 6FFL GLC GLC GLC 46.134
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