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Receptor
PDB id Resolution Class Description Source Keywords
4AGQ 1.42 Å NON-ENZYME: BINDING STRUCTURE OF THE P53 CORE DOMAIN MUTANT Y220C BOUND TO THE STABILIZING SMALL MOLECULE PHIKAN5196 HOMO SAPIENS TRANSCRIPTION CELL CYCLE APOPTOSIS CANCER MUTATION SURFACREVICE PROTEIN FOLDING AGGREGATION MUTANT RESCUE SMALL-MOLECULE DRUG PROTEIN STABILIZATION HALOGEN BONDING
Ref.: HALOGEN-ENRICHED FRAGMENT LIBRARIES AS LEADS FOR DR RESCUE OF MUTANT P53. J.AM.CHEM.SOC. V. 134 6810 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P96 A:1291;
B:1290;
Valid;
Valid;
none;
none;
Kd = 9.7 uM
517.446 C25 H32 I N3 O CCN(C...
ZN A:1300;
B:1300;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5O1I 1.4 Å NON-ENZYME: BINDING P53 CANCER MUTANT Y220C IN COMPLEX WITH COMPOUND MB710 HOMO SAPIENS P53 TUMOR SUPPRESSOR CANCER MUTATION PROTEIN STABILIZATIOMOLECULE STABILIZERS CANCER THERAPY DNA BINDING PROTEIN CHAPERONES
Ref.: AMINOBENZOTHIAZOLE DERIVATIVES STABILIZE THE THERMO P53 CANCER MUTANT Y220C AND SHOW ANTICANCER ACTIVIT P53-Y220C CELL LINES. EUR J MED CHEM V. 152 101 2018
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 2X0W - X0W C10 H11 N O2 S Cc1nc2cc(c....
2 4AGM Kd = 104 uM P86 C16 H24 I2 N2 O CCN(CC)C1C....
3 5AB9 Kd = 470 uM 92O C15 H20 N2 CCc1cccc2c....
4 2X0V - X0V C7 H7 F3 N2 c1cc(c(cc1....
5 5O1A Kd = 30 uM 9H5 C16 H17 I2 N3 O2 CN1CCN(CC1....
6 5G4O Kd = 28 uM O80 C17 H17 F3 N2 CN(C)Cc1cc....
7 5O1F Kd = 30 uM 9GQ C15 H16 I N O4 CCCCOc1cc(....
8 5AOJ Kd = 21 uM Y0V C11 H7 I2 N O3 c1ccn(c1)c....
9 5O1G Kd = 116 uM 9GK C19 H16 I N O4 c1ccc(cc1)....
10 5O1I Kd = 4 uM 9GH C16 H16 I N3 O3 S CCN(CC)c1n....
11 5AOL Kd = 4800 uM UFV C7 H6 Br F3 N2 c1c(cc(c(c....
12 5AOI Kd = 940 uM RZH C13 H17 Br N2 CCc1cc(cc2....
13 5O1D Kd = 22 uM 9GW C14 H14 I N O4 CCCOc1cc(c....
14 4AGP Kd = 20.6 uM P51 C25 H31 I N2 O2 CCN(CC)C1C....
15 3ZME - QC5 C17 H19 F N4 CN(C)CCn1c....
16 5AOK - GOH C11 H10 N6 O c1ccn(c1)c....
17 5A7B Kd = 271 uM KMN C27 H32 N2 O2 CCN(CC)C1C....
18 5ABA Kd = 1040 uM UL7 C17 H24 Br Cl N2 O2 c1c(cc(c(c....
19 2VUK Kd = 150 uM P83 C16 H18 N2 CCn1c2cccc....
20 4AGQ Kd = 9.7 uM P96 C25 H32 I N3 O CCN(CC)C1C....
21 5O1E Kd = 33 uM 9GT C14 H12 I N O4 C=CCOc1cc(....
22 4AGN Kd = 107 uM NXG C19 H27 I N2 O2 CCN(CC)C1C....
23 5O1B Kd = 20 uM 9H2 C11 H9 I2 N O2 c1ccn(c1)c....
24 5AOM Kd = 1270 uM FY8 C12 H15 Cl N2 O2 c1cc(c(cc1....
25 2X0U - X0U C9 H8 N2 O2 S c1c2c(cc3c....
26 4AGO Kd = 15.5 uM P74 C24 H36 I N3 O3 CCN(CC)C1C....
27 5O1C Kd = 113 uM 9GZ C17 H11 F I N O3 c1ccn(c1)c....
28 5G4N Kd = 101 uM O83 C16 H16 F2 N2 CNCc1ccc2c....
29 5O1H Kd = 14 uM 9GN C14 H14 I N O3 S CCCSc1cc(c....
30 4AGL Kd = 184 uM P84 C14 H20 I2 N2 O CN1CCC(CC1....
31 5G4M Kd = 138 uM O82 C16 H17 F N2 CNCc1ccc2c....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 2X0W - X0W C10 H11 N O2 S Cc1nc2cc(c....
2 4AGM Kd = 104 uM P86 C16 H24 I2 N2 O CCN(CC)C1C....
3 5AB9 Kd = 470 uM 92O C15 H20 N2 CCc1cccc2c....
4 2X0V - X0V C7 H7 F3 N2 c1cc(c(cc1....
5 5O1A Kd = 30 uM 9H5 C16 H17 I2 N3 O2 CN1CCN(CC1....
6 5G4O Kd = 28 uM O80 C17 H17 F3 N2 CN(C)Cc1cc....
7 5O1F Kd = 30 uM 9GQ C15 H16 I N O4 CCCCOc1cc(....
8 5AOJ Kd = 21 uM Y0V C11 H7 I2 N O3 c1ccn(c1)c....
9 5O1G Kd = 116 uM 9GK C19 H16 I N O4 c1ccc(cc1)....
10 5O1I Kd = 4 uM 9GH C16 H16 I N3 O3 S CCN(CC)c1n....
11 5AOL Kd = 4800 uM UFV C7 H6 Br F3 N2 c1c(cc(c(c....
12 5AOI Kd = 940 uM RZH C13 H17 Br N2 CCc1cc(cc2....
13 5O1D Kd = 22 uM 9GW C14 H14 I N O4 CCCOc1cc(c....
14 4AGP Kd = 20.6 uM P51 C25 H31 I N2 O2 CCN(CC)C1C....
15 3ZME - QC5 C17 H19 F N4 CN(C)CCn1c....
16 5AOK - GOH C11 H10 N6 O c1ccn(c1)c....
17 5A7B Kd = 271 uM KMN C27 H32 N2 O2 CCN(CC)C1C....
18 5ABA Kd = 1040 uM UL7 C17 H24 Br Cl N2 O2 c1c(cc(c(c....
19 2VUK Kd = 150 uM P83 C16 H18 N2 CCn1c2cccc....
20 4AGQ Kd = 9.7 uM P96 C25 H32 I N3 O CCN(CC)C1C....
21 5O1E Kd = 33 uM 9GT C14 H12 I N O4 C=CCOc1cc(....
22 4AGN Kd = 107 uM NXG C19 H27 I N2 O2 CCN(CC)C1C....
23 5O1B Kd = 20 uM 9H2 C11 H9 I2 N O2 c1ccn(c1)c....
24 5AOM Kd = 1270 uM FY8 C12 H15 Cl N2 O2 c1cc(c(cc1....
25 2X0U - X0U C9 H8 N2 O2 S c1c2c(cc3c....
26 4AGO Kd = 15.5 uM P74 C24 H36 I N3 O3 CCN(CC)C1C....
27 5O1C Kd = 113 uM 9GZ C17 H11 F I N O3 c1ccn(c1)c....
28 5G4N Kd = 101 uM O83 C16 H16 F2 N2 CNCc1ccc2c....
29 5O1H Kd = 14 uM 9GN C14 H14 I N O3 S CCCSc1cc(c....
30 4AGL Kd = 184 uM P84 C14 H20 I2 N2 O CN1CCC(CC1....
31 5G4M Kd = 138 uM O82 C16 H17 F N2 CNCc1ccc2c....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 2X0W - X0W C10 H11 N O2 S Cc1nc2cc(c....
2 4AGM Kd = 104 uM P86 C16 H24 I2 N2 O CCN(CC)C1C....
3 5AB9 Kd = 470 uM 92O C15 H20 N2 CCc1cccc2c....
4 2X0V - X0V C7 H7 F3 N2 c1cc(c(cc1....
5 5O1A Kd = 30 uM 9H5 C16 H17 I2 N3 O2 CN1CCN(CC1....
6 5G4O Kd = 28 uM O80 C17 H17 F3 N2 CN(C)Cc1cc....
7 5O1F Kd = 30 uM 9GQ C15 H16 I N O4 CCCCOc1cc(....
8 5AOJ Kd = 21 uM Y0V C11 H7 I2 N O3 c1ccn(c1)c....
9 5O1G Kd = 116 uM 9GK C19 H16 I N O4 c1ccc(cc1)....
10 5O1I Kd = 4 uM 9GH C16 H16 I N3 O3 S CCN(CC)c1n....
11 5AOL Kd = 4800 uM UFV C7 H6 Br F3 N2 c1c(cc(c(c....
12 5AOI Kd = 940 uM RZH C13 H17 Br N2 CCc1cc(cc2....
13 5O1D Kd = 22 uM 9GW C14 H14 I N O4 CCCOc1cc(c....
14 4AGP Kd = 20.6 uM P51 C25 H31 I N2 O2 CCN(CC)C1C....
15 3ZME - QC5 C17 H19 F N4 CN(C)CCn1c....
16 5AOK - GOH C11 H10 N6 O c1ccn(c1)c....
17 5A7B Kd = 271 uM KMN C27 H32 N2 O2 CCN(CC)C1C....
18 5ABA Kd = 1040 uM UL7 C17 H24 Br Cl N2 O2 c1c(cc(c(c....
19 2VUK Kd = 150 uM P83 C16 H18 N2 CCn1c2cccc....
20 4AGQ Kd = 9.7 uM P96 C25 H32 I N3 O CCN(CC)C1C....
21 5O1E Kd = 33 uM 9GT C14 H12 I N O4 C=CCOc1cc(....
22 4AGN Kd = 107 uM NXG C19 H27 I N2 O2 CCN(CC)C1C....
23 5O1B Kd = 20 uM 9H2 C11 H9 I2 N O2 c1ccn(c1)c....
24 5AOM Kd = 1270 uM FY8 C12 H15 Cl N2 O2 c1cc(c(cc1....
25 2X0U - X0U C9 H8 N2 O2 S c1c2c(cc3c....
26 4AGO Kd = 15.5 uM P74 C24 H36 I N3 O3 CCN(CC)C1C....
27 5O1C Kd = 113 uM 9GZ C17 H11 F I N O3 c1ccn(c1)c....
28 5G4N Kd = 101 uM O83 C16 H16 F2 N2 CNCc1ccc2c....
29 5O1H Kd = 14 uM 9GN C14 H14 I N O3 S CCCSc1cc(c....
30 4AGL Kd = 184 uM P84 C14 H20 I2 N2 O CN1CCC(CC1....
31 5G4M Kd = 138 uM O82 C16 H17 F N2 CNCc1ccc2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P96; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 P96 1 1
2 NXG 0.679487 0.915254
3 P51 0.666667 0.883333
4 P74 0.622222 0.797101
5 P86 0.493827 0.877193
6 KMN 0.47 0.816667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5O1I; Ligand: 9GH; Similar sites found with APoc: 179
This union binding pocket(no: 1) in the query (biounit: 5o1i.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3LQV ADE None
2 3QXV MTX None
3 1PTR PRB None
4 3MYZ TFX None
5 5UC4 83S None
6 1ZX5 LFR None
7 5HWV MBN None
8 6EOM ALA LYS 0.913242
9 3CBC DBS 1.0101
10 4U00 ADP 1.36986
11 2QGI UDP 1.36986
12 2CFI ZZZ 1.36986
13 1QGQ UDP 1.36986
14 1B0U ATP 1.36986
15 2FKA BEF 1.55039
16 6FA4 D1W 1.7341
17 1YQC GLV 1.76471
18 1IG3 VIB 1.82648
19 5TPU TYD 2.15827
20 1G6H ADP 2.28311
21 2AWN ADP 2.28311
22 4UCI ADN 2.28311
23 2H7C SIA 2.28311
24 2VDF OCT 2.28311
25 3R6K FUC GAL GLA 2.28311
26 6H45 QEI 2.28311
27 4MOB ADP 2.28311
28 5TSH ADP 2.28311
29 2VN9 GVD 2.28311
30 5WJ6 B4A 2.28311
31 1F9V ADP 2.73973
32 4G17 0VN 2.73973
33 4RF7 ARG 2.73973
34 3VKX T3 2.73973
35 1JPA ANP 2.73973
36 4CLI 5P8 2.73973
37 5WS9 OXL 2.73973
38 5HCY 60D 2.73973
39 5XG5 A2G 2.75862
40 4BAE RWX 2.92683
41 5GVR LMR 3.19635
42 4PZ6 GMP 3.19635
43 3R4S SIA 3.19635
44 4YRD 3IT 3.19635
45 1UUO BRF 3.19635
46 1UUO FMN 3.19635
47 1UUO ORO 3.19635
48 3BJE URA 3.19635
49 1OF8 G3P 3.19635
50 4DFU QUE 3.19635
51 5NKB 8ZT 3.19635
52 6GWR FEW 3.19635
53 6GZD LCI 3.19635
54 4MBY BGC SIA GAL 3.19635
55 2JLD AG1 3.19635
56 1QXA GLY GLY GLY 3.65297
57 3G5N PB2 3.65297
58 5OKT 9XK 3.65297
59 4XPQ FUL 3.65297
60 1GPM AMP 3.65297
61 5W4W 9WG 3.65297
62 4TVD BGC 3.65297
63 4LH7 1X8 3.65297
64 4NFE BEN 3.65297
65 4KBA 1QM 3.65297
66 4IGH FMN 3.65297
67 4IGH ORO 3.65297
68 4IGH 1EA 3.65297
69 4WHZ 3NL 3.65297
70 3PTG 932 3.65297
71 2WBV SIA 3.7037
72 5DYO FLU 3.77358
73 4USI AKG 3.8961
74 5YW5 ADE 3.91061
75 3SJK LYS PRO VAL LEU ARG THR ALA 4.10959
76 3N1S 5GP 4.20168
77 2BVE PH5 4.20168
78 5KAX RHQ 4.21687
79 1RRC ADP 4.56621
80 1RJW ETF 4.56621
81 2ZL7 FUC GAL NGA 4.56621
82 3GDN MXN 4.56621
83 2CXG GLC GLC 4.56621
84 2RIF AMP 4.96454
85 5HVJ ANP 5.02283
86 5EY0 ILE 5.02283
87 3G5D 1N1 5.02283
88 6B5K TYD 5.06757
89 4OWK NGA 5.07246
90 43CA NPO 5.12821
91 1XVB BHL 5.29412
92 2WEL K88 5.33333
93 4P8O 883 5.34759
94 1JJ7 ADP 5.47945
95 5YSN 5AD 5.47945
96 5COU ATP 5.47945
97 5YJS SAL 5.47945
98 1XF1 CIT 5.47945
99 3VOZ 04A 5.47945
100 5L2R MLA 5.47945
101 2GU8 796 5.47945
102 4ZVI 4S4 5.47945
103 5F7J ADE 5.625
104 1JW0 GUA 5.6962
105 1DKU AP2 5.93607
106 4AU8 Z3R 5.93607
107 2G30 ALA ALA PHE 5.93607
108 3TW1 AHN 5.93607
109 2NZ5 226 5.93607
110 1UNH IXM 5.93607
111 5FIT AP2 6.12245
112 1SQL GUN 6.16438
113 5OF1 SAL 6.19048
114 4CQK PIO 6.38298
115 3KLL MAL 6.39269
116 3TY5 ATP 6.39269
117 5D9G GLU ASN LEU TYR PHE GLN 6.39269
118 4WNP 3RJ 6.39269
119 5VM6 9EG 6.56934
120 2CJU PHX 6.61157
121 2V7B BEZ 6.84932
122 1JG3 VAL TYR PRO IAS HIS ALA 6.84932
123 3W5J GDP 6.86275
124 6EV2 BGC 6.91244
125 1KQR MNA 7.26257
126 1CKM GTP 7.30594
127 3THR C2F 7.30594
128 3TK1 GDP 7.30594
129 5LX9 OLB 7.30594
130 5CKS 52L 7.30594
131 2WPB ZZI 7.30594
132 4INI AMP 7.69231
133 3BRE C2E 7.76256
134 6GK6 MYR 7.76256
135 5G48 1FL 7.76256
136 2CBO TH2 7.82609
137 5YSQ INS 8.21918
138 1VJY 460 8.21918
139 1RV1 IMZ 8.23529
140 5VNF VAL THR SER VAL VAL 8.28025
141 4GGL CJC 8.37209
142 4RYV ZEA 8.3871
143 1FUT 2GP 8.49057
144 4Y8D 49J 8.57143
145 1USR SIA 8.6758
146 1USR SIA WIA 8.6758
147 4C2C ALA ALA ALA 8.6758
148 2XMY CDK 9.58904
149 4HY1 19X 9.58904
150 3AB4 LYS 9.58904
151 4TWP AXI 9.58904
152 5CQG 55C 10.0457
153 1AV5 AP2 10.3175
154 1S68 AMP 10.9589
155 3WW2 SF9 10.9589
156 4CS9 AMP 11.1111
157 4W9F 3JU 11.3402
158 4B9K TG0 11.3402
159 4W9H 3JF 11.3402
160 1C3X 8IG 11.4155
161 2XOC ADP 11.4155
162 4PTN PYR 11.4155
163 5RHN 8BR 12.1739
164 4FK7 P34 12.3288
165 6GR0 F8W 12.6437
166 1OUK 084 12.7854
167 6MJ7 ARG 14.5455
168 3BP1 GUN 14.6119
169 3H0L ADP 14.8936
170 4YFY 1YJ 15.5251
171 1U4L H1S 16.1765
172 3VSV XYS 16.895
173 3PN1 IVH 18.7215
174 4XBA 5GP 19
175 4XBA GMP 19
176 2BOS GLA GAL GLC NBU 19.1176
177 2BOS GLA GAL GLC 19.1176
178 2J73 GLC GLC GLC 20.3883
179 3CTR MGP 25.7426
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