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Receptor
PDB id Resolution Class Description Source Keywords
3RF5 2.1 Å NON-ENZYME: OTHER ANCYLOSTOMA CEYLANICUM MIF IN COMPLEX WITH N-(2,3,4,5,6-PENT BENZYL)-4-SULFAMOYL-BENZAMIDE ANCYLOSTOMA CEYLANICUM PROTEIN-SMALL MOLECULE COMPLEX ISOMERASE ISOMERASE-ISOMERAINHIBITOR COMPLEX
Ref.: DRUG REPOSITIONING AND PHARMACOPHORE IDENTIFICATION DISCOVERY OF HOOKWORM MIF INHIBITORS. CHEM.BIOL. V. 18 1089 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:122;
A:123;
A:124;
C:120;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
FUZ A:202;
B:201;
C:203;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 2.37 uM
217.221 C12 H11 N O3 c1ccc...
IMD A:117;
A:118;
C:117;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
69.085 C3 H5 N2 c1c[n...
ZN A:119;
A:120;
A:121;
B:117;
B:118;
C:118;
C:119;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RF4 1.8 Å NON-ENZYME: OTHER ANCYLOSTOMA CEYLANICUM MIF IN COMPLEX WITH FUROSEMIDE ANCYLOSTOMA CEYLANICUM PROTEIN-SMALL MOLECULE COMPLEX ISOMERASE ISOMERASE-ISOMERAINHIBITOR COMPLEX
Ref.: DRUG REPOSITIONING AND PHARMACOPHORE IDENTIFICATION DISCOVERY OF HOOKWORM MIF INHIBITORS. CHEM.BIOL. V. 18 1089 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3RF5 Ki = 2.37 uM FUZ C12 H11 N O3 c1ccc(c(c1....
2 3RF4 Ki = 0.56 uM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3RF5 Ki = 2.37 uM FUZ C12 H11 N O3 c1ccc(c(c1....
2 3RF4 Ki = 0.56 uM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LJT ic50 = 7 uM HDI C12 H13 N O4 COC(=O)C[C....
2 3L5R ic50 = 38 nM 47X C15 H10 O5 c1cc(c(cc1....
3 5J7Q Ki = 26.6 uM 6H2 C13 H10 N2 O2 c1ccn2cc(n....
4 5HVT Kd = 0.055 uM NVS C15 H13 N O4 COc1ccc(cc....
5 5B4O - 6DQ C13 H8 N2 O S c1ccc2c(c1....
6 1GCZ Ki = 7.4 uM YZ9 C12 H10 O5 CCOC(=O)C1....
7 3L5P - 428 C9 H11 N3 O CC(C)c1cn2....
8 5HVS Kd = 0.071 uM 65V C24 H15 F N4 O4 c1cc(cc(c1....
9 6B1C Ki = 0.075 uM C9J C17 H12 F N5 O2 CN1C=Cc2cc....
10 3L5T - 956 C20 H18 N4 O2 S CN1c2ccccc....
11 3IJJ - EN1 C9 H8 O4 c1cc(ccc1/....
12 6CBG Ki = 113 uM EWG C10 H8 N2 O2 c1cc(cc(c1....
13 4K9G - 1Q1 C12 H12 F N O3 CC(=O)C[C@....
14 3IJG Kd = 54 uM AVR C13 H17 N3 O C[C@H](C(=....
15 4WRB Ki = 0.65 uM 3TW C20 H18 N4 O3 COCCOc1ccc....
16 1CA7 - ENO C9 H8 O4 c1cc(ccc1C....
17 2OOH ic50 = 1.3 uM OX3 C14 H17 N O3 c1cc(ccc1C....
18 2OOZ ic50 = 7 uM OX5 C13 H17 N O3 CC(C)(C)CC....
19 3DJI - 3E1 C16 H16 N2 O4 CC(=O)Nc1c....
20 6CBF Ki = 6.8 uM EWD C16 H12 N2 O3 c1ccc(cc1)....
21 3L5U - ZEC C7 H6 N2 O3 S2 c1cc2c(cc1....
22 6CB5 Ki = 4.3 uM EV7 C20 H14 N2 O3 c1ccc2cc(c....
23 6B1K Ki = 0.363 uM C9G C17 H13 N5 O2 CN1C=Cc2cc....
24 3L5S - 88X C15 H13 N3 O2 CCC1=CC(=O....
25 6CBH Ki = 0.51 uM EWJ C20 H13 F N2 O3 c1ccc2cc(c....
26 3U18 ic50 = 0.81 uM Y0X C34 H28 N6 O16 S4 COc1c(ccc(....
27 6B2C Ki = 0.09 uM C9Y C18 H12 F N5 O4 c1cc(c(cc1....
28 4Q3F - TLA C4 H6 O6 [C@@H]([C@....
29 6C5F Ki = 33 uM 7L9 C14 H9 N O6 c1cc(cc(c1....
30 3RF5 Ki = 2.37 uM FUZ C12 H11 N O3 c1ccc(c(c1....
31 3RF4 Ki = 0.56 uM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
32 1MFI Ki = 2.6 uM FHC C9 H6 F O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FUZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FUZ 1 1
2 17C 0.42 0.615385
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RF4; Ligand: FUN; Similar sites found with APoc: 133
This union binding pocket(no: 1) in the query (biounit: 3rf4.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1GYY FHC None
2 1KGI T4A None
3 6GNO XDI None
4 1V3S ATP None
5 4TWP AXI None
6 6ALW BMJ None
7 1CLU DBG None
8 1HXD BTN None
9 5JFS 6K0 None
10 5OCG 9R5 None
11 3E2M E2M None
12 4AT3 LTI None
13 2OQ2 A3P None
14 6FA4 D1W None
15 4O9S 2RY None
16 2QBU SAH None
17 6D6L FY4 None
18 4XDA ADP 1.72414
19 5HWV MBN 2.58621
20 5GM9 CBK 2.58621
21 1WOR RED 2.58621
22 3TTZ 07N 2.58621
23 4PVD NDP 2.58621
24 5TUF TDC 3.44828
25 5TUF FAD 3.44828
26 6B3V ANP 3.44828
27 5KJW 53C 3.44828
28 6F5W KG1 3.44828
29 3LXN MI1 3.44828
30 4B2Z P5S 3.44828
31 43CA NPO 3.44828
32 3KV8 FAH 4.31034
33 3SLS 77D 4.31034
34 3QSB 743 4.31034
35 5G48 1FL 4.31034
36 1OFL NGK GCD 4.31034
37 6BQ6 TER 4.31034
38 1TT8 PHB 4.31034
39 1U59 STU 4.31034
40 5WO4 B7V 4.31034
41 2DTJ THR 4.31034
42 3IWK NAD 4.31034
43 3G08 FEE 5.17241
44 2WLG SOP 5.17241
45 1WPY BTN 5.17241
46 2DXU BT5 5.17241
47 4Z87 GDP 5.17241
48 5MW4 5JU 5.17241
49 1VA6 ADP 5.17241
50 1VA6 P2S 5.17241
51 2E0N SAH 5.17241
52 4AAW R84 5.17241
53 3P9T TCL 5.17241
54 3NKS ACJ 5.17241
55 5LRT ADP 5.17241
56 2A8X FAD 6.03448
57 4M52 M52 6.03448
58 4DQ2 BTX 6.03448
59 5DQ8 FLF 6.03448
60 1YIQ PQQ 6.03448
61 2YC5 6BC 6.03448
62 4GVF NDG 6.03448
63 4GVF NAG 6.03448
64 1GR0 NAD 6.03448
65 1J78 OLA 6.03448
66 4I8P NAD 6.89655
67 2GVJ DGB 6.89655
68 1KZN CBN 6.89655
69 2H8Z 8CM 6.89655
70 6DAM PQQ 6.89655
71 5ZEC NAP 6.89655
72 2OXN OAN 6.89655
73 4MOB ADP 6.89655
74 5IUW NAD 6.89655
75 2Z3Y F2N 7.75862
76 6FKW PQQ 7.75862
77 3DAA PDD 7.75862
78 1UP7 NAD 7.75862
79 1O9J NAD 7.75862
80 3QPB R1P 7.75862
81 3TCT 3MI 8.62069
82 2ART LPA AMP 8.62069
83 4A0M NAD 8.62069
84 5WL1 D3D 9.09091
85 5WL1 CUY 9.09091
86 3E9I XAH 9.48276
87 1KYZ SAH 9.48276
88 1TKK ALA GLU 9.48276
89 2D0V PQQ 9.72222
90 3EFS BTN 10.3448
91 4QAC KK3 10.3448
92 2XCG XCG 10.3448
93 1NZY BCA 10.3448
94 5XM3 PQQ 10.3448
95 5UKL SIX 11.2069
96 3HQ9 OXL 11.2069
97 2IU8 PLM 11.2069
98 1KDK DHT 11.2069
99 4ZOH MCN 12.069
100 2XG5 EC5 12.069
101 2XG5 EC2 12.069
102 4YDQ HFG 12.069
103 1SDW IYT 12.069
104 3LOO B4P 12.931
105 3I3X U22 12.931
106 2RCU BUJ 13.7931
107 2JG1 ANP 13.7931
108 1EXB NDP 14.5631
109 4FE2 AIR 14.6552
110 4CLI 5P8 14.6552
111 2YKL NLD 14.6552
112 4I9B NAD 14.6552
113 4B0T ADP 14.6552
114 5CLO NS8 15.2542
115 4X6F 3XU 15.5172
116 5UR6 8KM 15.5172
117 5Y4R C2E 16.3793
118 3AB4 THR 16.3793
119 5XDT ZI7 17.2414
120 1LSH PLD 17.2414
121 1G72 PQQ 17.3913
122 3DLG GWE 18.1034
123 3VZ3 NAP 18.9655
124 1LBF 137 18.9655
125 3NZ1 3NY 19.8276
126 2GQS C2R 19.8276
127 1TB3 FMN 19.8276
128 1A5Z FBP 22.4138
129 4RF7 ARG 22.4138
130 1F9V ADP 24.1379
131 3RLF ANP 27.5862
132 4XTX 590 28.4483
133 1T3Q MCN 36.2069
Pocket No.: 2; Query (leader) PDB : 3RF4; Ligand: FUN; 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: 3rf4.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3RF4; Ligand: FUN; Similar sites found with APoc: 31
This union binding pocket(no: 3) in the query (biounit: 3rf4.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1BGQ RDC None
2 4H6U ACO None
3 4XDA RIB 1.72414
4 2QIA U20 2.58621
5 1IYE PGU 2.58621
6 6B3V 7DQ 3.44828
7 3E8N VRA 4.31034
8 3E8N ATP 4.31034
9 2HQM FAD 5.17241
10 1LRW PQQ 5.17241
11 5JIC ADP 6.89655
12 5JIC N7E 6.89655
13 5N9T 8QQ 9.48276
14 1T90 NAD 9.48276
15 3IWJ NAD 9.48276
16 4IEN GDP 9.48276
17 5U98 1KX 10.3448
18 5Y6Q MCN 11.2069
19 1JXZ BCA 11.2069
20 2P8B NSK 11.2069
21 4YWV SSN 11.2069
22 5N5S NAP 12.069
23 3HAZ NAD 13.7931
24 4KWD JF2 14.6552
25 3B8I OXL 14.6552
26 3AB4 LYS 16.3793
27 3H0L ADP 17.2414
28 1E1O LYS 17.2414
29 3PP0 03Q 19.8276
30 5BVE 4VG 23.2759
31 5DM1 5D7 39.6552
Pocket No.: 4; Query (leader) PDB : 3RF4; Ligand: FUN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3rf4.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3RF4; Ligand: FUN; Similar sites found with APoc: 14
This union binding pocket(no: 5) in the query (biounit: 3rf4.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5DRB 5FJ None
2 3BZ3 YAM None
3 2EV9 NAP None
4 2EV9 SKM None
5 3RZ3 U94 None
6 3D91 REM 1.72414
7 4ITH RCM 4.31034
8 4WNK 453 5.17241
9 5NTH BB2 6.03448
10 1IND EOT 6.03448
11 3E5A VX6 6.03448
12 1IIM TTP 7.75862
13 2JLD AG1 7.75862
14 4YDQ ANP 12.069
Pocket No.: 6; Query (leader) PDB : 3RF4; Ligand: FUN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3rf4.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3RF4; Ligand: FUN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3rf4.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3RF4; Ligand: FUN; Similar sites found with APoc: 1
This union binding pocket(no: 8) in the query (biounit: 3rf4.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3FC4 EDO 12.931
Pocket No.: 9; Query (leader) PDB : 3RF4; Ligand: FUN; Similar sites found with APoc: 2
This union binding pocket(no: 9) in the query (biounit: 3rf4.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1N62 MCN 9.48276
2 1FFU CDP 10.3448
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