Receptor
PDB id Resolution Class Description Source Keywords
1CXZ 2.2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HUMAN RHOA COMPLEXED WITH THE EFFECTOR THE PROTEIN KINASE PKN/PRK1 HOMO SAPIENS PROTEIN-PROTEIN COMPLEX ANTIPARALLEL COILED-COIL SIGNALING
Ref.: THE STRUCTURAL BASIS OF RHO EFFECTOR RECOGNITION RE THE CRYSTAL STRUCTURE OF HUMAN RHOA COMPLEXED WITH EFFECTOR DOMAIN OF PKN/PRK1. MOL.CELL V. 4 793 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSP A:500;
Valid;
none;
submit data
539.246 C10 H16 N5 O13 P3 S c1nc2...
MG A:501;
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
1CXZ 2.2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HUMAN RHOA COMPLEXED WITH THE EFFECTOR THE PROTEIN KINASE PKN/PRK1 HOMO SAPIENS PROTEIN-PROTEIN COMPLEX ANTIPARALLEL COILED-COIL SIGNALING
Ref.: THE STRUCTURAL BASIS OF RHO EFFECTOR RECOGNITION RE THE CRYSTAL STRUCTURE OF HUMAN RHOA COMPLEXED WITH EFFECTOR DOMAIN OF PKN/PRK1. MOL.CELL V. 4 793 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 1CXZ - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5M70 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 5M6X - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
3 1OW3 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
4 4XSG - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
5 3LXR - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
6 3LWN - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
7 3LW8 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
8 4XOI - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
9 6BCA - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
10 5IRC - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
11 5HPY - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
12 6BC0 - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
13 2GCO - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
14 1CXZ - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
15 4D0N - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 1HE1 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 5M70 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
3 5M6X - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
4 1OW3 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
5 2WMO - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
6 2WMN - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
7 2NGR - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
8 4XSG - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
9 3LXR - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
10 3LWN - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
11 3LW8 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
12 4XOI - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
13 6BCA - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
14 1E96 Kd = 2.7 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
15 5IRC - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 5HPY - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
17 6BC0 - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
18 2GCO - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
19 1CXZ - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
20 4YC7 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
21 4D0N - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSP; Similar ligands found: 139
No: Ligand ECFP6 Tc MDL keys Tc
1 GSP 1 1
2 GP3 0.897436 0.925
3 GTP 0.853659 0.948718
4 GNH 0.829268 0.936709
5 GDP 0.817073 0.948718
6 G1R 0.8 0.936709
7 GCP 0.77907 0.925
8 GNP 0.770115 0.925
9 9GM 0.770115 0.925
10 GMV 0.767442 0.925
11 G 0.756098 0.935897
12 5GP 0.756098 0.935897
13 G2R 0.747253 0.91358
14 GDD 0.744681 0.91358
15 GDC 0.744681 0.91358
16 GKE 0.744681 0.91358
17 GPG 0.73913 0.91358
18 GTG 0.736842 0.891566
19 G3A 0.729167 0.925
20 G5P 0.721649 0.925
21 GDR 0.71875 0.91358
22 GFB 0.71875 0.91358
23 GAV 0.714286 0.987179
24 GP2 0.712644 0.91358
25 6CK 0.71134 0.891566
26 Y9Z 0.708333 0.860465
27 JB2 0.69697 0.91358
28 GKD 0.69697 0.91358
29 G2P 0.692308 0.91358
30 GDX 0.69 0.925
31 GPD 0.69 0.880952
32 ALF 5GP 0.67033 0.847059
33 0O2 0.666667 0.935897
34 YGP 0.663265 0.858824
35 JB3 0.657143 0.902439
36 GDP ALF 0.645833 0.847059
37 GDP AF3 0.645833 0.847059
38 ALF GDP 0.645833 0.847059
39 GMP 0.641975 0.835443
40 G3D 0.638298 0.935897
41 NGD 0.635514 0.91358
42 2MD 0.633027 0.894118
43 CAG 0.630631 0.840909
44 G4P 0.625 0.935897
45 FEG 0.62037 0.83908
46 U2G 0.62037 0.891566
47 G G 0.617647 0.901235
48 MGD 0.616071 0.894118
49 ZGP 0.614679 0.872093
50 CG2 0.609091 0.891566
51 TPG 0.598291 0.804348
52 3GP 0.595506 0.898734
53 GDP 7MG 0.590476 0.86747
54 GH3 0.581633 0.924051
55 PGD 0.581197 0.926829
56 MD1 0.581197 0.894118
57 2GP 0.577778 0.911392
58 GCP G 0.563107 0.875
59 DGT 0.561224 0.878049
60 DBG 0.558333 0.902439
61 G1G 0.550847 0.880952
62 AGS 0.547368 0.924051
63 SAP 0.547368 0.924051
64 FE9 0.546219 0.8
65 A G 0.543103 0.888889
66 G4M 0.539062 0.840909
67 U A G G 0.538462 0.888889
68 G A A A 0.529915 0.878049
69 MGP 0.525253 0.91358
70 GPX 0.524272 0.898734
71 BGO 0.521739 0.879518
72 DGI 0.520408 0.878049
73 6G0 0.52 0.91358
74 IDP 0.515464 0.923077
75 R7I 0.51 0.898734
76 R5I 0.51 0.898734
77 GGM 0.508475 0.858824
78 G1R G1R 0.508065 0.879518
79 PGD O 0.504 0.875
80 AKW 0.495726 0.915663
81 G U 0.491525 0.857143
82 GTA 0.486726 0.891566
83 P2G 0.484536 0.839506
84 GPC 0.483607 0.83908
85 G C 0.483333 0.857143
86 P1G 0.474747 0.829268
87 DG 0.474227 0.865854
88 DGP 0.474227 0.865854
89 BA3 0.46875 0.85
90 IMP 0.463918 0.910256
91 B4P 0.463918 0.85
92 AP5 0.463918 0.85
93 G2Q 0.462963 0.91358
94 G G G RPC 0.459016 0.833333
95 APC G U 0.456 0.843373
96 ATP 0.45 0.873418
97 HEJ 0.45 0.873418
98 G G G C 0.448819 0.869048
99 A2D 0.447917 0.85
100 5FA 0.445545 0.873418
101 AQP 0.445545 0.873418
102 A G C C 0.445312 0.86747
103 G7M 0.444444 0.901235
104 G U34 0.442623 0.847059
105 01G 0.442478 0.860465
106 ITT 0.44 0.825
107 SGP 0.44 0.876543
108 HFD 0.436893 0.831325
109 G C C C 0.431818 0.879518
110 AT4 0.43 0.911392
111 AN2 0.43 0.8625
112 DG DG 0.428571 0.825581
113 A4P 0.42623 0.829545
114 UCG 0.424242 0.86747
115 PCG 0.423077 0.886076
116 C2E 0.423077 0.875
117 35G 0.423077 0.886076
118 MGO 0.420561 0.823529
119 ADP 0.42 0.873418
120 ANP 0.419048 0.851852
121 5GP 5GP 0.419048 0.839506
122 ADQ 0.418182 0.829268
123 7DT 0.417476 0.860759
124 AR6 0.417476 0.85
125 APR 0.417476 0.85
126 PRT 0.417391 0.910256
127 C1Z 0.415929 0.935897
128 A G U 0.414286 0.847059
129 AD9 0.413462 0.851852
130 UP5 0.413223 0.831325
131 A22 0.412844 0.8625
132 25L 0.412281 0.8625
133 M33 0.411765 0.839506
134 JBT 0.410405 0.783505
135 ACP 0.407767 0.851852
136 6YZ 0.407407 0.851852
137 ACQ 0.40566 0.851852
138 A1R 0.405405 0.8
139 A G U U 0.4 0.847059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CXZ; Ligand: GSP; Similar sites found with APoc: 90
This union binding pocket(no: 1) in the query (biounit: 1cxz.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2FH5 GTP 10.4651
2 4DCT GDP 10.4651
3 4RD0 GDP 11.6279
4 2QN6 GDP 11.6279
5 3WY9 GDP 12.7907
6 3WYA GDP 12.7907
7 5YT0 GDP 14.8352
8 5FG3 GDP 14.8352
9 3VMF GTP 16.2791
10 1YRB GDP 17.033
11 3CX8 GSP 17.033
12 1BH2 GSP 17.033
13 2BVN GNP 17.4419
14 3U6B GDP 17.4419
15 4P3Y GDP 17.4419
16 3U6K GDP 17.4419
17 4M9Q GNP 19.7674
18 1KK1 GNP 19.7674
19 1CS4 GSP 22.093
20 3DOE GTP 22.5275
21 5EE5 GTP 22.807
22 1R4A GNP 24.2424
23 1UPT GTP 24.5614
24 4NCN GTP 24.7253
25 4TMZ GSP 24.7253
26 4J0Q GDP 25.8242
27 2C77 GNP 26.7442
28 2C78 GNP 26.7442
29 5KSP GDP 28.022
30 1KSH GDP 28.5714
31 4KAX GTP 30.1775
32 2W83 GTP 32.1212
33 1FQJ ALF 33.5165
34 3M1I GTP 34.0659
35 3WYF GTP 34.0659
36 3WYG GTP 34.0659
37 1J2J GTP 34.3373
38 3GJX GTP 34.6154
39 5UWP GNP 35.1648
40 5UWQ GNP 35.1648
41 5UWU GNP 35.1648
42 5DHF GNP 35.1648
43 5UWO GNP 35.1648
44 6CIT GNP 35.1648
45 4HAT GNP 35.1648
46 5UWT GNP 35.1648
47 5UWS GNP 35.1648
48 5UWH GNP 35.1648
49 5DIF GNP 35.1648
50 5UWI GNP 35.1648
51 5UWW GNP 35.1648
52 5UWR GNP 35.1648
53 5UWJ GNP 35.1648
54 5DI9 GNP 35.1648
55 1WA5 GTP 36.3636
56 1Z06 GNP 40.6593
57 4ZI2 GNP 40.6593
58 4GOJ GNP 40.7407
59 5DI3 GNP 42.3077
60 3Q72 GNP 42.7711
61 3BC1 GNP 42.8571
62 2HT6 GDP 44.2529
63 1YZN GNP 44.5055
64 2BME GNP 44.5055
65 1OIX GDP 45.6044
66 5LEF GTP 46.1538
67 3Q85 GNP 46.1538
68 1Z0K GTP 46.5116
69 3TKL GTP 47.2527
70 4DKX GDP 47.2527
71 1VG1 GDP 47.2527
72 5SZH GNP 47.2527
73 1VG8 GNP 47.2527
74 1VG9 GDP 47.2527
75 4D0G GTP 47.4286
76 4LX0 BEF GDP 47.4576
77 1S8F GDP 47.4576
78 5TB5 GDP 47.5676
79 1EK0 GNP 47.6471
80 5OCG GNP 48.3517
81 1TU3 GNP 48.538
82 3NKV GNP 48.5714
83 1ZC3 GNP 48.5714
84 2Y8E GNP 48.6034
85 3MJH GTP 48.8095
86 1R2Q GNP 48.8235
87 1Z0A GDP 48.8506
88 1KY3 GDP 48.9011
89 1YVD GNP 49.1124
90 1UAD GNP 49.1429
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