Receptor
PDB id Resolution Class Description Source Keywords
3CR4 2.15 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF BOVINE PNT,CA(2+)-S100B BOS TAURUS EF HAND ALPHA HELICAL METAL-BINDING NUCLEUS METAL BINDIN
Ref.: DIVALENT METAL ION COMPLEXES OF S100B IN THE ABSENC PRESENCE OF PENTAMIDINE. J.MOL.BIOL. V. 382 56 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA X:103;
X:104;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
PNT X:101;
X:102;
 Valid;
Valid;
 none;
none;
 Kd = 35 uM
340.419 C19 H24 N4 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CR4 2.15 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF BOVINE PNT,CA(2+)-S100B BOS TAURUS EF HAND ALPHA HELICAL METAL-BINDING NUCLEUS METAL BINDIN
Ref.: DIVALENT METAL ION COMPLEXES OF S100B IN THE ABSENC PRESENCE OF PENTAMIDINE. J.MOL.BIOL. V. 382 56 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3GK2 Kd = 2 mM 27A C13 H19 N5 S CN1CCN(CC1....
2 3CR4 Kd = 35 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
3 5DKQ - 5D0 C25 H32 N4 O2 c1cc(ccc1C....
4 5DKN ic50 = 2222.1 uM B7I C25 H28 N4 O2 c1cc(ccc1c....
5 3LK1 Kd = 55.2 uM JKE C7 H6 O2 S c1ccc(c(c1....
6 3GK4 Kd = 120 uM 53A C18 H20 N4 O5 S CCOC(=O)C1....
7 5DKR ic50 = 66.6 uM 5CZ C22 H19 N5 O [H]/N=C(c1....
8 3HCM - S45 C13 H14 Cl N3 O c1cc(ccc1c....
9 3LK0 Kd = 696.9 uM Z80 C17 H19 Cl N2 S CN(C)CCCN1....
10 3CR5 Kd = 64 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
11 3GK1 Kd = 80 uM 32A C13 H17 N3 O2 S CCCCC#Cc1c....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3GK2 Kd = 2 mM 27A C13 H19 N5 S CN1CCN(CC1....
2 3CR4 Kd = 35 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
3 5DKQ - 5D0 C25 H32 N4 O2 c1cc(ccc1C....
4 5DKN ic50 = 2222.1 uM B7I C25 H28 N4 O2 c1cc(ccc1c....
5 3LK1 Kd = 55.2 uM JKE C7 H6 O2 S c1ccc(c(c1....
6 3GK4 Kd = 120 uM 53A C18 H20 N4 O5 S CCOC(=O)C1....
7 5DKR ic50 = 66.6 uM 5CZ C22 H19 N5 O [H]/N=C(c1....
8 3HCM - S45 C13 H14 Cl N3 O c1cc(ccc1c....
9 3LK0 Kd = 696.9 uM Z80 C17 H19 Cl N2 S CN(C)CCCN1....
10 3CR5 Kd = 64 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
11 3GK1 Kd = 80 uM 32A C13 H17 N3 O2 S CCCCC#Cc1c....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3GK2 Kd = 2 mM 27A C13 H19 N5 S CN1CCN(CC1....
2 3CR4 Kd = 35 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
3 5DKQ - 5D0 C25 H32 N4 O2 c1cc(ccc1C....
4 5DKN ic50 = 2222.1 uM B7I C25 H28 N4 O2 c1cc(ccc1c....
5 3LK1 Kd = 55.2 uM JKE C7 H6 O2 S c1ccc(c(c1....
6 3GK4 Kd = 120 uM 53A C18 H20 N4 O5 S CCOC(=O)C1....
7 5DKR ic50 = 66.6 uM 5CZ C22 H19 N5 O [H]/N=C(c1....
8 3HCM - S45 C13 H14 Cl N3 O c1cc(ccc1c....
9 3LK0 Kd = 696.9 uM Z80 C17 H19 Cl N2 S CN(C)CCCN1....
10 3CR5 Kd = 64 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
11 3GK1 Kd = 80 uM 32A C13 H17 N3 O2 S CCCCC#Cc1c....
12 3KO0 - TFP C21 H24 F3 N3 S CN1CCN(CC1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PNT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PNT 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CR4; Ligand: PNT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3cr4.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3CR4; Ligand: PNT; Similar sites found: 102
This union binding pocket(no: 2) in the query (biounit: 3cr4.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 CIT 0.000407 0.49418 None
2 3TKA CTN 0.001409 0.49176 None
3 1SS4 GSH 0.006399 0.45379 None
4 1ULE GLA GAL NAG 0.003778 0.43292 None
5 1M5B BN1 0.009409 0.43179 None
6 3ZPG 5GP 0.009603 0.42127 None
7 2GDZ NAD 0.005218 0.41905 None
8 2F01 BTQ 0.02598 0.41637 None
9 2F01 BTN 0.02598 0.41637 None
10 4NE2 SH2 0.008547 0.41615 None
11 4NE2 ADP 0.007543 0.41615 None
12 1P9P SAH 0.004332 0.4118 None
13 3UEC ALA ARG TPO LYS 0.008107 0.41091 None
14 2D37 NAD 0.007311 0.41036 None
15 3CQD ATP 0.01357 0.40978 None
16 4KCF AKM 0.005406 0.40965 None
17 3NKS ACJ 0.003227 0.40705 None
18 4E28 9MZ 0.007361 0.40667 None
19 3D3W NAP 0.01263 0.40447 None
20 4W6Z 8ID 0.01966 0.40193 None
21 3OIG NAD 0.04821 0.40113 None
22 1RKD RIB 0.0049 0.42274 2.17391
23 1RKD ADP 0.0049 0.42274 2.17391
24 2YVF NAD 0.02203 0.41783 2.17391
25 2YVF FAD 0.02134 0.41783 2.17391
26 2WGC SIA GAL BGC 0.0001547 0.53382 3.26087
27 1WGC SIA GAL BGC 0.0008741 0.48204 3.26087
28 1H8G CHT 0.00371 0.46039 3.26087
29 1V35 NAI 0.004769 0.43312 3.26087
30 4C0X FMN 0.002389 0.42863 3.26087
31 2AMV BIN 0.02212 0.41096 3.26087
32 4C0X AQN 0.01598 0.40023 3.26087
33 2Q8H TF4 0.001689 0.45783 4.34783
34 4F8L GAL 0.006309 0.4481 4.34783
35 4MRP GSH 0.01387 0.42563 4.34783
36 2VJJ RAM GLC GAL NAG NAG GLC 0.02603 0.40746 4.34783
37 1DSS NAD 0.009802 0.40236 4.34783
38 2EWM NAD 0.0008107 0.45369 5.43478
39 1O9U ADZ 0.009707 0.42104 5.43478
40 2XVE FAD 0.0333 0.40968 5.43478
41 2NLI FMN 0.03638 0.40544 5.43478
42 2NLI LAC 0.03878 0.40544 5.43478
43 2EB5 OXL 0.009664 0.40159 5.43478
44 1JSH SIA GAL 0.008584 0.40002 5.43478
45 4LTN FMN 0.009098 0.42293 6.52174
46 4LTN NAI 0.01153 0.42186 6.52174
47 4KXV TDP DX5 0.01388 0.41037 6.52174
48 3T31 DCQ 0.03185 0.40805 6.52174
49 1XHL NDP 0.01312 0.40496 6.52174
50 1TDF NAP 0.01612 0.42872 7.6087
51 2OD9 A1R NCA 0.006452 0.41526 7.6087
52 3BY8 MLT 0.01209 0.40316 7.6087
53 3QDY A2G GAL 0.005862 0.42407 8.69565
54 2VAR ANP 0.002129 0.42218 8.69565
55 4IS0 1R4 0.003199 0.41702 8.69565
56 3QDT A2G GAL 0.00861 0.41631 8.69565
57 1VDC FAD 0.01569 0.416 8.69565
58 3LZW FAD 0.01228 0.41262 8.69565
59 1I0Z OXM 0.01466 0.41234 8.69565
60 2ZWS PLM 0.02988 0.4119 8.69565
61 3F81 STT 0.0191 0.40674 8.69565
62 1M7Y PPG 0.01136 0.40514 8.69565
63 1BTN I3P 0.001885 0.48357 9.78261
64 2V6O FAD 0.003501 0.46024 9.78261
65 1XVV CCQ 0.006642 0.42499 9.78261
66 1Z44 NPO 0.01901 0.42247 9.78261
67 2HW1 ANP 0.00219 0.4217 9.78261
68 4TSK NDP 0.03157 0.40823 9.78261
69 1Y2W NAG 0.001049 0.4429 10.8696
70 2R40 EPH 0.003759 0.42557 10.8696
71 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.02779 0.40315 10.8696
72 3KPE TM3 0.006336 0.40947 11.7647
73 3U4C NDP 0.002062 0.43419 11.9565
74 3MPI GRA 0.01423 0.42165 11.9565
75 2YBQ UP2 0.009435 0.41543 11.9565
76 1P72 ADP 0.008609 0.41136 11.9565
77 1ECC PCP 0.006685 0.40597 11.9565
78 1BUC FAD 0.0166 0.40401 11.9565
79 1R6D DAU 0.03696 0.40247 11.9565
80 3E5P PPI 0.008901 0.43685 13.0435
81 1NU4 MLA 0.01006 0.42824 13.0435
82 3AHC TPP 0.009057 0.4092 13.0435
83 1I1Q TRP 0.001613 0.40427 13.0435
84 2CKM AA7 0.0254 0.40188 13.0435
85 1MVN FMN 0.009078 0.41821 14.1304
86 3QV9 QV7 0.003027 0.41699 14.1304
87 4NAT 2W5 0.0108 0.41399 15.2174
88 1TOI HCI 0.00995 0.40623 15.2174
89 4DQ2 BTX 0.01314 0.40127 15.2174
90 3UH0 TSB 0.008945 0.40093 15.2174
91 4AT0 FAD 0.03544 0.4004 15.2174
92 1V9N NDP 0.007507 0.41505 17.3913
93 3LTW HLZ 0.00625 0.40972 17.3913
94 4P3H 25G 0.001704 0.45527 18.4783
95 2ZJ5 ADP 0.001814 0.42616 19.5652
96 4M51 BEZ 0.01674 0.40287 19.5652
97 3OND NAD 0.02378 0.40806 23.913
98 3OND ADN 0.02378 0.40806 23.913
99 1H9A NAP 0.008156 0.41589 25
100 2WIC GNP 0.007462 0.40486 27.1739
101 4RJK PYR 0.008429 0.44138 29.3478
102 4FR3 0V4 0.02887 0.41652 36.9565
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