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Receptor
PDB id Resolution Class Description Source Keywords
3JUT 2.25 Å NON-ENZYME: BINDING ACIDIC FIBROBLAST GROWTH FACTOR (FGF-1) COMPLEXED WITH GENTI HOMO SAPIENS GROWTH FACTOR FGF-1 INHIBITORS ANGIOGENESIS DEVELOPMENTALDIFFERENTIATION HEPARIN-BINDING MITOGEN HORMONE
Ref.: GENTISIC ACID, A COMPOUND ASSOCIATED WITH PLANT DEF A METABOLITE OF ASPIRIN, HEADS A NEW CLASS OF IN VI FIBROBLAST GROWTH FACTOR INHIBITORS. J.BIOL.CHEM. V. 285 11714 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTQ A:131;
B:131;
Valid;
Valid;
none;
none;
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154.12 C7 H6 O4 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K1X 1.98 Å NON-ENZYME: BINDING ACIDIC FIBROBLAST GROWTH FACTOR (FGF-1) COMPLEXED WITH DOBES HOMO SAPIENS ACIDIC FIBROBLAST GROWTH FACTOR INHIBITORS ACETYLATION HO
Ref.: GENTISIC ACID, A COMPOUND ASSOCIATED WITH PLANT DEF A METABOLITE OF ASPIRIN, HEADS A NEW CLASS OF IN VI FIBROBLAST GROWTH FACTOR INHIBITORS. J.BIOL.CHEM. V. 285 11714 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 3JUT - GTQ C7 H6 O4 c1cc(c(cc1....
2 1HKN - N2M C10 H9 N O3 S c1cc2cc(cc....
3 2UUS - SCR C12 H22 O35 S8 C([C@@H]1[....
4 3K1X - DBX C6 H6 O5 S c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 3JUT - GTQ C7 H6 O4 c1cc(c(cc1....
2 1HKN - N2M C10 H9 N O3 S c1cc2cc(cc....
3 2UUS - SCR C12 H22 O35 S8 C([C@@H]1[....
4 3K1X - DBX C6 H6 O5 S c1cc(c(cc1....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 3JUT - GTQ C7 H6 O4 c1cc(c(cc1....
2 1HKN - N2M C10 H9 N O3 S c1cc2cc(cc....
3 2UUS - SCR C12 H22 O35 S8 C([C@@H]1[....
4 3K1X - DBX C6 H6 O5 S c1cc(c(cc1....
5 1BFC - SGN IDS UAP SGN IDS SGN n/a n/a
6 1BFB - SGN IDS UAP SGN n/a n/a
7 4OEE Kd = 1.73 uM GNX IDY n/a n/a
8 4OEG Kd = 9.01 uM SUS IDY n/a n/a
9 4OEF Kd = 17.5 uM SGN IDY n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTQ; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 GTQ 1 1
2 DOB 0.5 1
3 54G 0.485714 0.909091
4 3R6 0.435897 0.740741
5 BIK 0.428571 0.875
6 SAL 0.411765 0.952381
7 OMD 0.4 0.730769
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K1X; Ligand: DBX; Similar sites found with APoc: 96
This union binding pocket(no: 1) in the query (biounit: 3k1x.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 5M58 SAH None
2 5MTE BB2 None
3 3M6P BB2 None
4 4R6W SAH None
5 1QRD FAD None
6 5DWQ SFG None
7 3LST SAH None
8 5DX1 SFG None
9 5DX0 SFG None
10 5OOH NAP 1.53846
11 5OOH 9ZZ 1.53846
12 4KRG SAH 1.53846
13 2DX7 CIT 2.30769
14 1J5P NAD 2.30769
15 5L4L NAP 2.30769
16 5L4L 7OX 2.30769
17 4PO2 ASN ARG LEU LEU LEU THR GLY 2.30769
18 5F5N NAD 3.07692
19 3T7S SAM 3.07692
20 1OZ0 MS1 3.07692
21 2J5V RGP 3.07692
22 1VE3 SAM 3.07692
23 1RKX NAD 3.84615
24 2X06 NAD 3.84615
25 1RL4 BRR 3.84615
26 3I53 SAH 3.84615
27 3LU1 NAD 3.84615
28 1S17 GNR 3.84615
29 1ORR NAD 3.84615
30 2EXX NAP 4.61538
31 3GXO SAH 4.61538
32 3UWB BB2 4.61538
33 3GWZ SAH 4.61538
34 4LY9 S6P 4.61538
35 4OM8 NAD 4.61538
36 5KXQ GDP 4.61538
37 2EG5 SAH 4.61538
38 4LY9 1YY 4.61538
39 2EFJ SAH 5.38462
40 2Q46 NAP 5.38462
41 1W3Y PVC 5.38462
42 1XS1 DUT 5.38462
43 2JFZ 003 5.38462
44 2JFZ DGL 5.38462
45 1GPJ CIT 5.38462
46 4S28 AIR 5.38462
47 4S28 SAH 5.38462
48 1Z2I NAD 6.15385
49 3CH6 311 6.15385
50 3CH6 NAP 6.15385
51 1G27 BB1 6.15385
52 1FP2 SAH 6.15385
53 1WVG APR 6.92308
54 4K26 NDP 6.92308
55 5WQP NCA 6.92308
56 1EYN 2AN 6.92308
57 5Y8L HUI 6.92308
58 5Y8L NAD 6.92308
59 1XSE NDP 6.92308
60 5DYO FLU 6.92308
61 4C12 UML 6.92308
62 5MGZ SAH 7.69231
63 1ODJ GMP 7.69231
64 3GYQ SAM 7.69231
65 1PFK FBP 8.46154
66 1WVC CTP 8.46154
67 1PFK ADP 8.46154
68 3SIX GDP 8.46154
69 1UP7 NAD 8.46154
70 5ZI9 FLC 8.46154
71 1KYZ SAH 9.23077
72 4XTX 590 9.23077
73 1UAY ADN 10
74 3GEG NAD 10
75 4O67 1SY 10
76 2YGM GLA NAG GAL FUC 10
77 1VHW ADN 10
78 2GN4 NDP 10.7692
79 2GN4 UD1 10.7692
80 4JE7 BB2 11.5385
81 2JL1 NAP 12.3077
82 1V9N NDP 13.0769
83 6G1P CIT 13.0769
84 2QRD ATP 13.0769
85 1RLZ NAD 16.9231
86 1IH7 GMP 16.9231
87 1J0X NAD 16.9231
88 4RI6 GSH 16.9231
89 5ZQY AR6 17.6923
90 5F33 PGH 19.2308
91 1SQF SAM 22.3077
92 3S1S SAH 22.3077
93 1MVN PCO 24.6154
94 2GCE SFC 26.1538
95 2GCE RFC 26.1538
96 5ITZ GTP 30
Pocket No.: 2; Query (leader) PDB : 3K1X; Ligand: DBX; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 3k1x.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1NZY BCA None
2 5B19 TLA None
3 5HRA DAS None
4 1JXZ BCA None
5 4M0R 644 3.07692
6 5JBX COA 3.07692
7 1QSC ACE TYR PRO ILE GLN GLU THR 3.84615
8 1DJL NAP 3.84615
9 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 3.84615
10 1D4O NAP 3.84615
11 3PMA SCR 5.38462
12 5EIN NAP 5.55556
13 2D4V NAD 6.15385
14 1PNO NAP 6.15385
15 6APL C5P 6.15385
16 3A9Y CYS 6.15385
17 6BYF CIT 6.92308
18 1PVN MZP 6.92308
19 2CB3 MLD 7.69231
20 5KVA SAM 7.69231
21 3GGO ENO 8.46154
22 3GGO NAI 8.46154
23 2BNJ XYP XYP AHR FER 8.46154
24 1W4R TTP 8.46154
25 1N62 FAD 9.23077
26 5OFI 9TQ 9.83607
27 2XWL CTP 10
28 4ZA8 FZZ 11.5385
29 4ZA8 F5C 11.5385
30 4ZA8 4LU 11.5385
31 2B96 ANN 12.1951
32 1ZSQ PIB 13.0769
33 4LNU GTP 18.4615
34 3RYC GTP 19.2308
35 1EU1 MGD 20
36 5A4W QCT 21.5385
37 6I6X TLA 22.3077
38 2P39 SCR 32.3077
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