Receptor
PDB id Resolution Class Description Source Keywords
1WQ1 2.5 Å EC: 3.-.-.- RAS-RASGAP COMPLEX HOMO SAPIENS RAS GAP SIGNAL TRANSDUCTION GROWTH REGULATION GTP HYDROLYSIS TRANSITION STATE COMPLEX (GTP-BINDING/GTPASE ACTIVATION)
Ref.: THE RAS-RASGAP COMPLEX: STRUCTURAL BASIS FOR GTPASE ACTIVATION AND ITS LOSS IN ONCOGENIC RAS MUTANTS. SCIENCE V. 277 333 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AF3 R:169;
Valid;
none;
submit data
83.977 Al F3 F[Al]...
GDP R:167;
Valid;
none;
submit data
443.201 C10 H15 N5 O11 P2 c1nc2...
MG R:168;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WQ1 2.5 Å EC: 3.-.-.- RAS-RASGAP COMPLEX HOMO SAPIENS RAS GAP SIGNAL TRANSDUCTION GROWTH REGULATION GTP HYDROLYSIS TRANSITION STATE COMPLEX (GTP-BINDING/GTPASE ACTIVATION)
Ref.: THE RAS-RASGAP COMPLEX: STRUCTURAL BASIS FOR GTPASE ACTIVATION AND ITS LOSS IN ONCOGENIC RAS MUTANTS. SCIENCE V. 277 333 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 1WQ1 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
70% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5WFO - 5UU C19 H16 Cl F N2 c1cc(ccc1N....
2 6FA3 Kd = 0.038 uM D1Z C30 H36 N4 O5 CN(C)Cc1cc....
3 5WFQ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
4 5O2T Kd = 3.9 nM GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
5 5WPM - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
6 5WFR - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
7 5UFQ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
8 6AMB - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
9 6FA1 - D2Z C20 H25 N2 O4 C[NH+](C)C....
10 5UFE - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
11 5WFP - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
12 5WHB - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
13 5WPL - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
14 5XCO - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
15 1NVU - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
16 5WHE - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
17 3KUC - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
18 1C1Y - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
19 5TAR - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
20 4DXA - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
21 4HDO - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
22 5E95 Kd = 15.7 nM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
23 3CF6 - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
24 6FA4 Kd = 0.051 uM D1W C23 H25 N3 O3 CN(C)Cc1cc....
25 2C5L - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
26 4K81 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
27 1LFD - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
28 4KVG - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
29 1WQ1 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
30 3DDC - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
31 3KUD - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
32 4URZ Kd = 3 mM VJP C11 H14 N2 O3 S c1cc(ccc1N....
33 4URX Kd = 1.3 mM HXY C11 H14 Br N c1cc(ccc1C....
34 4URY Kd = 6 mM RV1 C10 H12 N2 O3 S c1cc(ccc1N....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 3QBT - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
2 5WFO - 5UU C19 H16 Cl F N2 c1cc(ccc1N....
3 6FA3 Kd = 0.038 uM D1Z C30 H36 N4 O5 CN(C)Cc1cc....
4 5WFQ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
5 5O2T Kd = 3.9 nM GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
6 5WPM - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
7 5WFR - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
8 5UFQ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
9 6AMB - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
10 6FA1 - D2Z C20 H25 N2 O4 C[NH+](C)C....
11 5UFE - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
12 5WFP - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
13 5WHB - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
14 5WPL - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
15 5XCO - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 1NVU - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
17 5WHE - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
18 3KUC - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
19 1C1Y - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
20 5TAR - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
21 4DXA - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
22 4HDO - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
23 3MJH - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
24 5E95 Kd = 15.7 nM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
25 3CF6 - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
26 2CJW Kd = 2.5 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
27 6FA4 Kd = 0.051 uM D1W C23 H25 N3 O3 CN(C)Cc1cc....
28 2C5L - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
29 4K81 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
30 1LFD - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
31 4KVG - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
32 3TNF - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
33 1ZC4 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
34 1ZC3 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
35 2A9K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 2A78 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
37 1WQ1 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
38 3TKL - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
39 3DDC - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
40 3KUD - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
41 1TU3 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
42 1UAD Ka = 7260000 M^-1 GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
43 5O74 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
44 3SFV - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
45 4URZ Kd = 3 mM VJP C11 H14 N2 O3 S c1cc(ccc1N....
46 4URX Kd = 1.3 mM HXY C11 H14 Br N c1cc(ccc1C....
47 4URY Kd = 6 mM RV1 C10 H12 N2 O3 S c1cc(ccc1N....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AF3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AF3 1 1
Ligand no: 2; Ligand: GDP; Similar ligands found: 161
No: Ligand ECFP6 Tc MDL keys Tc
1 GDP 1 1
2 GTP 0.909091 1
3 GP3 0.881579 0.973684
4 GNH 0.858974 0.986667
5 9GM 0.839506 0.973684
6 GNP 0.839506 0.973684
7 G 0.828947 0.986486
8 5GP 0.828947 0.986486
9 G1R 0.82716 0.986667
10 GCP 0.82716 0.973684
11 GSP 0.817073 0.948718
12 GAV 0.797619 0.961039
13 GMV 0.792683 0.973684
14 G2P 0.77381 0.961039
15 G2R 0.770115 0.961039
16 GP2 0.756098 0.961039
17 GDC 0.747253 0.961039
18 GKE 0.747253 0.961039
19 GDD 0.747253 0.961039
20 GPG 0.741573 0.961039
21 G3D 0.732558 0.986486
22 ALF 5GP 0.729412 0.888889
23 Y9Z 0.728261 0.902439
24 G5P 0.723404 0.973684
25 GFB 0.72043 0.961039
26 GTG 0.72043 0.936709
27 GDR 0.72043 0.961039
28 G4P 0.715909 0.986486
29 G3A 0.712766 0.973684
30 6CK 0.712766 0.936709
31 GDP AF3 0.7 0.888889
32 ALF GDP 0.7 0.888889
33 GDP ALF 0.7 0.888889
34 YGP 0.698925 0.901235
35 GKD 0.697917 0.961039
36 JB2 0.697917 0.961039
37 GDX 0.690722 0.973684
38 GPD 0.690722 0.925
39 GMP 0.684211 0.88
40 0O2 0.666667 0.986486
41 JB3 0.656863 0.948718
42 NGD 0.650485 0.961039
43 DGI 0.636364 0.923077
44 GDP 7MG 0.636364 0.911392
45 U2G 0.634615 0.936709
46 GPX 0.634409 0.946667
47 G G 0.632653 0.948052
48 IDP 0.632184 0.972973
49 2MD 0.632075 0.891566
50 CAG 0.62963 0.880952
51 CG2 0.622642 0.936709
52 FEG 0.619048 0.879518
53 MGD 0.614679 0.891566
54 ZGP 0.613208 0.869048
55 GH3 0.612903 0.973333
56 3GP 0.611765 0.946667
57 MD1 0.607143 0.891566
58 PGD 0.59292 0.925
59 DGT 0.591398 0.923077
60 BGO 0.588785 0.924051
61 TPG 0.582609 0.840909
62 DBG 0.582609 0.948718
63 2GP 0.574713 0.96
64 FE9 0.570175 0.776596
65 GCP G 0.56 0.921053
66 A G 0.553571 0.935065
67 G A A A 0.553571 0.923077
68 MGP 0.553191 0.961039
69 U A G G 0.548673 0.935065
70 G4M 0.548387 0.880952
71 6G0 0.547368 0.961039
72 G1R G1R 0.542373 0.924051
73 P2G 0.527473 0.883117
74 PGD O 0.525 0.850575
75 ADP 0.522222 0.92
76 R5I 0.520833 0.946667
77 R7I 0.520833 0.946667
78 GGM 0.517544 0.901235
79 DGP 0.516484 0.910256
80 DG 0.516484 0.910256
81 P1G 0.516129 0.871795
82 G U 0.513274 0.9
83 G1G 0.508475 0.925
84 IMP 0.505495 0.959459
85 AKW 0.504425 0.890244
86 G C 0.504348 0.9
87 GPC 0.491525 0.879518
88 G7M 0.483871 0.948052
89 6AD 0.479592 0.841463
90 ATP 0.473684 0.92
91 HEJ 0.473684 0.92
92 G2Q 0.471154 0.961039
93 5FA 0.46875 0.92
94 AQP 0.46875 0.92
95 GTA 0.468468 0.936709
96 7DD 0.468085 0.906667
97 G G G RPC 0.466102 0.875
98 SGP 0.463158 0.82716
99 01G 0.462963 0.902439
100 HFD 0.459184 0.873418
101 B4P 0.457447 0.894737
102 AP5 0.457447 0.894737
103 A2D 0.456522 0.894737
104 6YZ 0.455446 0.896104
105 G G G C 0.455285 0.9125
106 5GP 5GP 0.454545 0.883117
107 ANP 0.454545 0.896104
108 ACQ 0.454545 0.896104
109 AT4 0.452632 0.884615
110 A G C C 0.451613 0.911392
111 APC G U 0.45082 0.886076
112 PRT 0.449541 0.959459
113 G U34 0.449153 0.888889
114 DG DG 0.448598 0.865854
115 ITT 0.447917 0.868421
116 BA3 0.446809 0.894737
117 C2E 0.444444 0.921053
118 PCG 0.444444 0.933333
119 35G 0.444444 0.933333
120 MGO 0.441176 0.864198
121 AN2 0.4375 0.907895
122 G C C C 0.4375 0.924051
123 M33 0.43299 0.883117
124 UCG 0.429688 0.911392
125 A G U 0.42963 0.888889
126 ACP 0.428571 0.896104
127 MGQ 0.424528 0.935897
128 AR6 0.424242 0.894737
129 7DT 0.424242 0.906667
130 APR 0.424242 0.894737
131 93A 0.42268 0.833333
132 A4P 0.420168 0.869048
133 G8D 0.42 0.875
134 AD9 0.42 0.896104
135 SAP 0.42 0.873418
136 AGS 0.42 0.873418
137 CA0 0.418367 0.896104
138 ATF 0.417476 0.884615
139 AGO 0.414634 0.888889
140 A G U U 0.414286 0.888889
141 NIA 0.413043 0.82716
142 MGV 0.412844 0.890244
143 TAT 0.411765 0.884615
144 T99 0.411765 0.884615
145 ADQ 0.411215 0.871795
146 A1R 0.411215 0.839506
147 RGT 0.410714 0.909091
148 CGP 0.409836 0.86747
149 C1Z 0.409091 0.986486
150 A 0.408602 0.893333
151 AMP 0.408602 0.893333
152 UP5 0.40678 0.873418
153 AMZ 0.406593 0.918919
154 C2R 0.406593 0.906667
155 JBT 0.405882 0.778947
156 A22 0.40566 0.907895
157 25L 0.405405 0.907895
158 ADX 0.40404 0.809524
159 8OD 0.401961 0.946667
160 50T 0.4 0.883117
161 4TC 0.4 0.851852
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WQ1; Ligand: AF3; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 1wq1.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1BH2 GSP 13.0159
2 3T12 GDP ALF 29.5181
3 3M1I GTP 48.7952
4 3WYG GTP 48.7952
5 3WYF GTP 48.7952
6 5UWU GNP 49.3976
7 5UWQ GNP 49.3976
8 5UWS GNP 49.3976
9 4HAT GNP 49.3976
10 5UWO GNP 49.3976
11 1WA5 GTP 49.3976
12 1YVD GNP 49.3976
Pocket No.: 2; Query (leader) PDB : 1WQ1; Ligand: GDP; Similar sites found with APoc: 65
This union binding pocket(no: 2) in the query (biounit: 1wq1.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5M04 GDP 4.21687
2 3N5C GDP 6.17284
3 2X77 GDP 6.34921
4 3WYA GDP 6.45161
5 2HCJ GDP 6.62651
6 3U6B GDP 6.62651
7 4G5G GDP 6.62651
8 1D8T GDP 6.62651
9 5JBQ GDP 6.62651
10 3U6K GDP 6.62651
11 5KUT GDP 6.87831
12 5W7Q GDP 7.22892
13 5W76 GDP 7.22892
14 3CNL GNP 7.22892
15 5W75 GDP 7.22892
16 2RCN GDP 8.43373
17 4J0Q GDP 9.63855
18 1KK1 GNP 9.63855
19 4P3Y GDP 10.241
20 1SKQ GDP 10.241
21 1MKY GDP 15.6627
22 5CK5 GDP 18.6747
23 2FH5 GTP 23.494
24 4B47 GDP 28.3133
25 1YRB GDP 29.5181
26 3WY9 GDP 31.25
27 5YT0 GDP 31.9277
28 5FG3 GDP 31.9277
29 1RE0 GDP 32.5301
30 4DCT GDP 32.5301
31 1ZD9 GDP 32.5301
32 3AQ4 GDP 33.1325
33 2QN6 GDP 33.3333
34 1YZG GDP 33.7349
35 1ZJ6 G3D 34.3373
36 1FZQ GDP 40.3614
37 1D5C GDP 48.7654
38 3GJ4 GDP 48.7952
39 3GJ7 GDP 48.7952
40 3M1I GTP 48.7952
41 3GJ5 GDP 48.7952
42 3WYF GTP 48.7952
43 3WYG GTP 48.7952
44 3GJX GTP 48.7952
45 1Z0J GTP 48.7952
46 3GJ3 GDP 49.3976
47 5UWQ GNP 49.3976
48 5UWO GNP 49.3976
49 5UWU GNP 49.3976
50 5UWS GNP 49.3976
51 4HAT GNP 49.3976
52 5OEC GDP 49.3976
53 1WA5 GTP 49.3976
54 3CH5 GDP 49.3976
55 1YVD GNP 49.3976
56 5UWR GNP 49.3976
57 5UWT GNP 49.3976
58 5UWI GNP 49.3976
59 6CIT GNP 49.3976
60 5UWJ GNP 49.3976
61 5DHF GNP 49.3976
62 5UWH GNP 49.3976
63 5UWW GNP 49.3976
64 5UWP GNP 49.3976
65 5DI9 GNP 49.3976
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