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Receptor
PDB id Resolution Class Description Source Keywords
1S1D 1.6 Å EC: 3.6.1.5 STRUCTURE AND PROTEIN DESIGN OF HUMAN APYRASE HOMO SAPIENS ADPASE FIVE-BLADE BETA PROPELLER CALCIUM-BINDING PROTEIN NUCLEOTIDE-BINDING MOTIF HYDROLASE
Ref.: STRUCTURE AND PROTEIN DESIGN OF A HUMAN PLATELET FUNCTION INHIBITOR. CELL(CAMBRIDGE,MASS.) V. 116 649 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:2001;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CA A:1001;
B:1002;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
GP2 A:4001;
B:4002;
Valid;
Valid;
none;
none;
submit data
441.228 C11 H17 N5 O10 P2 c1nc2...
SO4 B:3001;
B:3002;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
TRS A:5001;
A:5002;
A:5005;
A:5007;
B:5003;
B:5004;
B:5006;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1S1D 1.6 Å EC: 3.6.1.5 STRUCTURE AND PROTEIN DESIGN OF HUMAN APYRASE HOMO SAPIENS ADPASE FIVE-BLADE BETA PROPELLER CALCIUM-BINDING PROTEIN NUCLEOTIDE-BINDING MOTIF HYDROLASE
Ref.: STRUCTURE AND PROTEIN DESIGN OF A HUMAN PLATELET FUNCTION INHIBITOR. CELL(CAMBRIDGE,MASS.) V. 116 649 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1S1D - GP2 C11 H17 N5 O10 P2 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 4 families.
1 1S1D - GP2 C11 H17 N5 O10 P2 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 4 families.
1 1S1D - GP2 C11 H17 N5 O10 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GP2; Similar ligands found: 117
No: Ligand ECFP6 Tc MDL keys Tc
1 GP2 1 1
2 G2P 0.839506 1
3 5GP 0.805195 0.948052
4 G 0.805195 0.948052
5 GCP 0.804878 0.987013
6 GP3 0.765432 0.936709
7 GDP 0.756098 0.961039
8 GNH 0.746988 0.948718
9 GTP 0.729412 0.961039
10 GMV 0.729412 0.936709
11 G1R 0.72093 0.948718
12 GSP 0.712644 0.91358
13 GNP 0.712644 0.936709
14 9GM 0.712644 0.936709
15 ALF 5GP 0.709302 0.857143
16 GAV 0.696629 0.925
17 GDP AF3 0.681319 0.857143
18 G2R 0.673913 0.974359
19 GPG 0.666667 0.925
20 YGP 0.663158 0.869048
21 ALF GDP 0.663043 0.857143
22 GDP ALF 0.663043 0.857143
23 GMP 0.662338 0.846154
24 Y9Z 0.65625 0.892857
25 G3A 0.642857 0.936709
26 GKE 0.639175 0.925
27 GDD 0.639175 0.925
28 GDC 0.639175 0.925
29 G5P 0.636364 0.936709
30 GFB 0.632653 0.925
31 GDR 0.632653 0.925
32 GTG 0.632653 0.902439
33 6CK 0.626263 0.902439
34 GDP 7MG 0.62 0.878049
35 G G 0.616162 0.9125
36 GKD 0.613861 0.925
37 JB2 0.613861 0.925
38 GPD 0.607843 0.914634
39 GDX 0.607843 0.936709
40 3GP 0.593023 0.910256
41 JB3 0.579439 0.91358
42 FEG 0.574074 0.870588
43 U2G 0.574074 0.902439
44 NGD 0.574074 0.925
45 ZGP 0.568807 0.860465
46 G3D 0.568421 0.948052
47 CG2 0.563636 0.902439
48 2MD 0.558559 0.860465
49 2GP 0.556818 0.923077
50 G4P 0.556701 0.948052
51 A G 0.553571 0.9
52 0O2 0.55 0.948052
53 U A G G 0.548673 0.9
54 GCP G 0.544554 0.910256
55 MGD 0.54386 0.860465
56 CAG 0.54386 0.850575
57 G A A A 0.539823 0.888889
58 FE9 0.529915 0.752577
59 A12 0.52809 0.923077
60 AP2 0.52809 0.923077
61 MD1 0.525424 0.882353
62 PGD 0.525424 0.891566
63 TPG 0.516667 0.833333
64 DBG 0.516667 0.91358
65 P1G 0.516129 0.8625
66 GH3 0.515152 0.961039
67 G U 0.513274 0.86747
68 P2G 0.51087 0.85
69 AKW 0.504425 0.858824
70 G1R G1R 0.504132 0.890244
71 DG 0.5 0.924051
72 PGD O 0.5 0.822222
73 DGP 0.5 0.924051
74 G C 0.491379 0.86747
75 GPX 0.490196 0.910256
76 IMP 0.48913 0.922078
77 DGI 0.484536 0.936709
78 DGT 0.48 0.936709
79 G4M 0.476923 0.872093
80 G7M 0.468085 0.9125
81 BGO 0.465517 0.890244
82 IDP 0.463918 0.935065
83 APC G U 0.46281 0.9
84 G1G 0.459016 0.891566
85 G G G C 0.455285 0.879518
86 GPC 0.454545 0.848837
87 G G G RPC 0.453782 0.843373
88 GGM 0.453782 0.869048
89 A G C C 0.451613 0.878049
90 SGP 0.447917 0.797619
91 R5I 0.445545 0.910256
92 R7I 0.445545 0.910256
93 PCG 0.444444 0.897436
94 C2E 0.444444 0.886076
95 35G 0.444444 0.897436
96 A G U 0.440298 0.857143
97 5GP 5GP 0.44 0.85
98 APC 0.438776 0.923077
99 G C C C 0.4375 0.890244
100 G U34 0.436975 0.857143
101 DG DG 0.435185 0.879518
102 RBY 0.434343 0.898734
103 ADV 0.434343 0.898734
104 MGP 0.431373 0.925
105 ACP 0.428571 0.910256
106 6G0 0.427184 0.925
107 A G U U 0.42446 0.857143
108 93A 0.42268 0.804598
109 GTA 0.417391 0.902439
110 NIA 0.413043 0.797619
111 MGQ 0.411215 0.901235
112 AMP 0.408602 0.858974
113 A 0.408602 0.858974
114 AMZ 0.406593 0.883117
115 C2R 0.406593 0.871795
116 G2Q 0.40367 0.974359
117 MGV 0.4 0.858824
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1S1D; Ligand: GP2; Similar sites found with APoc: 30
This union binding pocket(no: 1) in the query (biounit: 1s1d.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 1S4M LUM 1.36519
3 6BMN PAP 1.69492
4 3FSY SCA 2.1148
5 4DFB KAN 2.17391
6 3LL5 ADP 2.40964
7 3LL5 IPE 2.40964
8 4S00 AKR 2.41692
9 3SUC ATP 2.41692
10 1UPR 4IP 2.43902
11 3GD8 GOL 2.69058
12 5EXK 5AD 2.71903
13 5NV8 TRH 3.02115
14 4XWM CBI 3.32326
15 5WHU SIA 3.3557
16 2WBV SIA 3.7037
17 1JPA ANP 3.84615
18 6FFK D7Z 5.22876
19 2BW7 APC 5.93607
20 5JAQ NAI 6.0423
21 5XVR TRH 6.64653
22 3BP1 GUN 6.89655
23 1SL6 GAL NDG FUC 7.06522
24 2X3F APC 7.36842
25 6E8I PTR 8.28402
26 6B74 BEN 9.46502
27 5JQ1 ZPF 9.65517
28 1PVC ILE SER GLU VAL 10.9244
29 5BTX CMP 11.6438
30 3GDN MXN 19.9396
Pocket No.: 2; Query (leader) PDB : 1S1D; Ligand: GP2; Similar sites found with APoc: 14
This union binding pocket(no: 2) in the query (biounit: 1s1d.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4U5I BXP 2.41692
2 1QM5 PLP 2.41692
3 3V1S 0LH 2.79503
4 2GK6 ADP 4.22961
5 2VGD XYP XYP XYP FX3 5.50459
6 4YMJ 4EJ 6.25
7 1QFT HSM 6.28571
8 1O9U ADZ 7.25076
9 3Q3H UDP 7.25076
10 6GR0 F8W 7.47126
11 3E7O 35F 7.85498
12 2XOC ADP 8.81226
13 2WTX VDO 9.06344
14 2WTX UDP 9.06344
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