Receptor
PDB id Resolution Class Description Source Keywords
3HCM 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN S100B IN COMPLEX WITH S45 HOMO SAPIENS S100B CALCIUM BINDING PROTEIN INHIBITOR CALCIUM CYTOPLASBINDING NUCLEUS METAL BINDING PROTEIN
Ref.: FRAGMENTING THE S100B-P53 INTERACTION: COMBINED VIRTUAL/BIOPHYSICAL SCREENING APPROACHES TO IDENTIF CHEMMEDCHEM V. 5 428 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:95;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
CA A:92;
A:93;
B:92;
B:93;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
S45 A:94;
B:94;
 Valid;
Valid;
 none;
none;
 submit data
263.723 C13 H14 Cl N3 O 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 1610 families.
1 3GK2 Kd = 2 mM 27A C13 H19 N5 S CN1CCN(CC1....
2 3CR4 Kd = 53 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
3 5DKQ - 5D0 C25 H32 N4 O2 c1cc(ccc1C....
4 5DKN Kd = 202.6 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 Kd = 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 1331 families.
1 3GK2 Kd = 2 mM 27A C13 H19 N5 S CN1CCN(CC1....
2 3CR4 Kd = 53 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
3 5DKQ - 5D0 C25 H32 N4 O2 c1cc(ccc1C....
4 5DKN Kd = 202.6 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 Kd = 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 1144 families.
1 3GK2 Kd = 2 mM 27A C13 H19 N5 S CN1CCN(CC1....
2 3CR4 Kd = 53 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
3 5DKQ - 5D0 C25 H32 N4 O2 c1cc(ccc1C....
4 5DKN Kd = 202.6 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 Kd = 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 (2D)
Ligand no: 1; Ligand: S45; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S45 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: S45; Similar ligands found: 219
No: Ligand Similarity coefficient
1 L02 0.9777
2 D26 0.9487
3 D25 0.9430
4 CIU 0.9420
5 39R 0.9395
6 7KE 0.9357
7 SJR 0.9328
8 BSU 0.9304
9 IPJ 0.9296
10 4ZW 0.9271
11 REG 0.9245
12 0MB 0.9215
13 KWV 0.9215
14 Q8G 0.9190
15 WDW 0.9181
16 90G 0.9153
17 HDI 0.9151
18 122 0.9140
19 3K1 0.9138
20 JVB 0.9130
21 1Q2 0.9123
22 MKN 0.9113
23 P7V 0.9107
24 4P9 0.9105
25 Q8D 0.9101
26 F41 0.9090
27 TEF 0.9080
28 2OX 0.9075
29 NK5 0.9072
30 CT0 0.9070
31 BP5 0.9067
32 120 0.9067
33 A9E 0.9064
34 135 0.9063
35 A9B 0.9058
36 H50 0.9047
37 124 0.9047
38 ZTW 0.9040
39 JP5 0.9034
40 HPX 0.9033
41 397 0.9031
42 613 0.9028
43 JF5 0.9021
44 D1G 0.9011
45 BMZ 0.9007
46 FCW 0.9000
47 E42 0.8999
48 SVG 0.8995
49 CR4 0.8990
50 KWD 0.8982
51 S0B 0.8981
52 1Q1 0.8974
53 5WK 0.8966
54 AD6 0.8959
55 4KN 0.8948
56 6XR 0.8947
57 SNJ 0.8946
58 YE6 0.8946
59 D64 0.8945
60 C0V 0.8944
61 OLU 0.8939
62 90M 0.8936
63 HHB 0.8929
64 8CC 0.8923
65 1UZ 0.8915
66 C0E 0.8910
67 K97 0.8901
68 47X 0.8894
69 HAU 0.8893
70 1HR 0.8891
71 M4N 0.8890
72 0OM 0.8889
73 J84 0.8877
74 NVS 0.8874
75 20P 0.8872
76 J3B 0.8871
77 246 0.8865
78 6C8 0.8860
79 PB2 0.8857
80 BVS 0.8854
81 DFL 0.8852
82 FX5 0.8850
83 J2N 0.8848
84 JVD 0.8846
85 Y27 0.8843
86 FMH 0.8842
87 1CE 0.8841
88 BFL 0.8839
89 4AU 0.8837
90 ESJ 0.8835
91 2Q0 0.8834
92 D9Q 0.8833
93 8V8 0.8832
94 5KN 0.8830
95 GJG 0.8830
96 JPW 0.8822
97 121 0.8820
98 83D 0.8819
99 HH6 0.8819
100 PZX 0.8818
101 0K7 0.8818
102 23M 0.8816
103 JON 0.8814
104 72D 0.8814
105 69W 0.8811
106 LWA 0.8810
107 HPK 0.8809
108 PTR 0.8809
109 BUN 0.8807
110 6P3 0.8805
111 FLP 0.8805
112 BZM 0.8805
113 ZW2 0.8802
114 NNF 0.8801
115 RDV 0.8800
116 UN3 0.8797
117 5DE 0.8796
118 JP8 0.8795
119 5ZM 0.8795
120 6C4 0.8794
121 20D 0.8794
122 CHV 0.8794
123 K4T 0.8790
124 SQG 0.8790
125 4UM 0.8787
126 LIG 0.8786
127 NPX 0.8784
128 1V1 0.8782
129 0QA 0.8780
130 DBE 0.8775
131 272 0.8774
132 DFV 0.8773
133 2L1 0.8773
134 NZ4 0.8770
135 VBC 0.8764
136 PFT 0.8764
137 BX4 0.8763
138 49P 0.8763
139 4YE 0.8759
140 4FC 0.8759
141 1XS 0.8757
142 1PB 0.8753
143 MI2 0.8753
144 6DQ 0.8752
145 4UE 0.8752
146 K3T 0.8751
147 SO7 0.8745
148 SYD 0.8743
149 TPM 0.8742
150 OYS 0.8741
151 K0G 0.8740
152 5TO 0.8735
153 Q86 0.8733
154 LIT 0.8722
155 S1D 0.8722
156 PIC 0.8721
157 6NF 0.8719
158 5TU 0.8719
159 521 0.8715
160 S46 0.8711
161 UMP 0.8711
162 0NJ 0.8710
163 6AN 0.8710
164 A73 0.8704
165 5TT 0.8701
166 G1L 0.8699
167 S0J 0.8698
168 JTE 0.8698
169 C4E 0.8695
170 2L7 0.8693
171 A8D 0.8691
172 U55 0.8690
173 YI1 0.8688
174 5UN 0.8686
175 MQR 0.8683
176 5EZ 0.8682
177 2L2 0.8681
178 NY4 0.8681
179 JTK 0.8679
180 5R9 0.8679
181 6C5 0.8674
182 651 0.8673
183 JW2 0.8666
184 PV1 0.8665
185 S8P 0.8665
186 PUE 0.8653
187 JSX 0.8650
188 WW3 0.8648
189 BC5 0.8644
190 STL 0.8643
191 BVB 0.8640
192 U 0.8637
193 IW5 0.8636
194 TFQ 0.8636
195 3DE 0.8635
196 72H 0.8633
197 VIB 0.8629
198 S0A 0.8628
199 2QU 0.8627
200 RYX 0.8627
201 HMO 0.8625
202 D2G 0.8625
203 JTN 0.8621
204 A63 0.8617
205 BGK 0.8615
206 PW5 0.8613
207 FZ0 0.8613
208 JCQ 0.8608
209 5NR 0.8607
210 5C1 0.8605
211 5VU 0.8593
212 T21 0.8578
213 CMZ 0.8572
214 X6W 0.8570
215 BXS 0.8564
216 14N 0.8558
217 L23 0.8557
218 DCM 0.8543
219 GNK 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CR4; Ligand: PNT; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3CR4; Ligand: PNT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3cr4.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3CR4; Ligand: PNT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3cr4.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3CR4; Ligand: PNT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3cr4.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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