Receptor
PDB id Resolution Class Description Source Keywords
4HDQ 1.95 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE TERNARY COMPLEX OF KRIT1 BOUND TO B RAP1 GTPASE AND THE HEART OF GLASS (HEG1) CYTOPLASMIC TAIL HOMO SAPIENS RA BINDING MOTIF GTPASE HEG1 CYTOPLASMIC TAIL PTD DOMAINEFFECTOR TRANSMEMBRANE PROTEIN RAP1 HEG1 CELL-CELL JUNCPLASMA MEMBRANE NUCLEUS SIGNALING PROTEIN
Ref.: THE STRUCTURE OF THE TERNARY COMPLEX OF KREV INTERA TRAPPED 1 (KRIT1) BOUND TO BOTH THE RAP1 GTPASE AND HEART OF GLASS (HEG1) CYTOPLASMIC TAIL. J.BIOL.CHEM. V. 288 23639 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:200;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
GNP B:201;
Valid;
none;
submit data
522.196 C10 H17 N6 O13 P3 c1nc2...
GOL A:801;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HDQ 1.95 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE TERNARY COMPLEX OF KRIT1 BOUND TO B RAP1 GTPASE AND THE HEART OF GLASS (HEG1) CYTOPLASMIC TAIL HOMO SAPIENS RA BINDING MOTIF GTPASE HEG1 CYTOPLASMIC TAIL PTD DOMAINEFFECTOR TRANSMEMBRANE PROTEIN RAP1 HEG1 CELL-CELL JUNCPLASMA MEMBRANE NUCLEUS SIGNALING PROTEIN
Ref.: THE STRUCTURE OF THE TERNARY COMPLEX OF KREV INTERA TRAPPED 1 (KRIT1) BOUND TO BOTH THE RAP1 GTPASE AND HEART OF GLASS (HEG1) CYTOPLASMIC TAIL. J.BIOL.CHEM. V. 288 23639 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4HDQ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4HDQ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4HDQ - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GNP; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 GNP 1 1
2 9GM 1 1
3 GDP 0.839506 0.973684
4 GP3 0.82716 0.948718
5 GTP 0.809524 0.973684
6 GNH 0.807229 0.986842
7 G1R 0.77907 0.961039
8 GCP 0.77907 0.948718
9 GSP 0.770115 0.925
10 5GP 0.756098 0.960526
11 G 0.756098 0.960526
12 G2R 0.747253 0.936709
13 GMV 0.747126 0.948718
14 GAV 0.714286 0.936709
15 GP2 0.712644 0.936709
16 G2P 0.711111 0.936709
17 Y9Z 0.708333 0.880952
18 GDC 0.690722 0.936709
19 GDD 0.690722 0.936709
20 GKE 0.690722 0.936709
21 G5P 0.686869 0.948718
22 GPG 0.684211 0.936709
23 GTG 0.683673 0.91358
24 GDR 0.683673 0.936709
25 GFB 0.683673 0.936709
26 JB2 0.68 0.936709
27 GKD 0.68 0.936709
28 6CK 0.676768 0.91358
29 G3A 0.676768 0.948718
30 GDX 0.673267 0.948718
31 ALF 5GP 0.67033 0.86747
32 YGP 0.663265 0.879518
33 GPD 0.656863 0.902439
34 ALF GDP 0.645833 0.86747
35 GDP AF3 0.645833 0.86747
36 GDP ALF 0.645833 0.86747
37 JB3 0.641509 0.925
38 DBG 0.640351 0.974359
39 G3D 0.638298 0.960526
40 G4P 0.625 0.960526
41 GMP 0.621951 0.857143
42 NGD 0.62037 0.936709
43 GGM 0.618182 0.925926
44 0O2 0.616162 0.960526
45 2MD 0.603604 0.870588
46 CAG 0.60177 0.904762
47 U2G 0.590909 0.91358
48 FEG 0.590909 0.858824
49 GDP 7MG 0.590476 0.888889
50 MGD 0.587719 0.870588
51 G G 0.586538 0.924051
52 ZGP 0.585586 0.848837
53 CG2 0.580357 0.91358
54 ANP 0.568421 0.922078
55 PGD 0.567797 0.902439
56 MD1 0.567797 0.870588
57 3GP 0.56044 0.922078
58 TPG 0.558333 0.822222
59 GH3 0.55 0.948052
60 FE9 0.546219 0.778947
61 GPX 0.539216 0.922078
62 G4M 0.539062 0.860465
63 DGI 0.536082 0.9
64 BGO 0.535088 0.901235
65 IDP 0.53125 0.947368
66 DGT 0.53 0.9
67 2GP 0.526882 0.935065
68 G1R G1R 0.520325 0.901235
69 GCP G 0.518868 0.897436
70 A G 0.516949 0.911392
71 U A G G 0.512605 0.911392
72 G A A A 0.504202 0.9
73 AGO 0.504202 0.91358
74 P2G 0.5 0.860759
75 G1G 0.5 0.902439
76 R7I 0.49505 0.922078
77 MGP 0.49505 0.936709
78 R5I 0.49505 0.922078
79 PGD O 0.492063 0.831461
80 6G0 0.490196 0.936709
81 P1G 0.489796 0.85
82 AKW 0.483051 0.869048
83 DG 0.474227 0.8875
84 DGP 0.474227 0.8875
85 G U 0.466667 0.878049
86 IMP 0.463918 0.934211
87 G2Q 0.462963 0.936709
88 GPC 0.459677 0.858824
89 G C 0.459016 0.878049
90 GTA 0.448276 0.91358
91 G7M 0.444444 0.924051
92 MAP 0.439252 0.898734
93 G G G RPC 0.435484 0.853659
94 B4P 0.434343 0.871795
95 AP5 0.434343 0.871795
96 ADP 0.434343 0.896104
97 A2D 0.43299 0.871795
98 AT4 0.43 0.8625
99 G G G C 0.426357 0.890244
100 AU1 0.425743 0.922078
101 SGP 0.425743 0.807229
102 BA3 0.424242 0.871795
103 A G C C 0.423077 0.888889
104 35G 0.423077 0.909091
105 PCG 0.423077 0.909091
106 C2E 0.423077 0.897436
107 APC G U 0.421875 0.864198
108 HEJ 0.421569 0.896104
109 ATP 0.421569 0.896104
110 ACQ 0.419048 0.873418
111 5GP 5GP 0.419048 0.860759
112 5FA 0.417476 0.896104
113 AQP 0.417476 0.896104
114 01G 0.417391 0.880952
115 AN2 0.415842 0.909091
116 UNP 0.415842 0.810127
117 6AD 0.415094 0.821429
118 M33 0.411765 0.860759
119 ITT 0.411765 0.846154
120 G C C C 0.410448 0.901235
121 HFD 0.409524 0.851852
122 G U34 0.408 0.86747
123 ACP 0.407767 0.873418
124 6YZ 0.407407 0.873418
125 AR6 0.403846 0.871795
126 APR 0.403846 0.871795
127 DG DG 0.403509 0.845238
128 A4P 0.403226 0.848837
129 UCG 0.402985 0.888889
130 SAP 0.4 0.851852
131 AGS 0.4 0.851852
132 AD9 0.4 0.873418
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HDQ; Ligand: GNP; Similar sites found with APoc: 27
This union binding pocket(no: 1) in the query (biounit: 4hdq.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5KUT GDP 7.18563
2 4LC1 GDP 7.76398
3 1KK1 GNP 8.38323
4 5CK5 GDP 13.1737
5 1UPT GTP 15.2047
6 2FH5 GTP 15.8879
7 5FG3 GDP 16.1677
8 4NCN GTP 17.9641
9 4DCT GDP 20.3593
10 1FZQ GDP 27.5449
11 1YRB GDP 30.5389
12 4M9Q GNP 30.5389
13 2BVN GNP 30.7692
14 1D8T GDP 30.7692
15 2C77 GNP 30.7692
16 1RE0 GDP 31.7073
17 5YT0 GDP 31.7365
18 1ZD9 GDP 34.7305
19 2QN6 GDP 41.3174
20 4RD0 GDP 41.3174
21 1NF3 GNP 47.3054
22 1A4R GNH 47.9042
23 1A4R GDP 47.9042
24 1GRN GDP 48.503
25 5UPK GNP 48.503
26 1M7B GTP 49.7006
27 1GWN GTP 49.7006
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