Receptor
PDB id Resolution Class Description Source Keywords
5JH2 1.72 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE HOLO FORM OF AKR4C7 FROM MAIZE ZEA MAYS ALDO-KETO REDUCTASE SUPERFAMILY AKR4C SUBFAMILY OXIDOREDUC
Ref.: A COMPARATIVE STRUCTURAL ANALYSIS REVEALS DISTINCTI FEATURES OF CO-FACTOR BINDING AND SUBSTRATE SPECIFI PLANT ALDO-KETO REDUCTASES. BIOCHEM.BIOPHYS.RES.COMMUN. V. 474 696 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:403;
Invalid;
none;
submit data
35.453 Cl [Cl-]
A2P A:401;
Valid;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
EDO A:402;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JH2 1.72 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE HOLO FORM OF AKR4C7 FROM MAIZE ZEA MAYS ALDO-KETO REDUCTASE SUPERFAMILY AKR4C SUBFAMILY OXIDOREDUC
Ref.: A COMPARATIVE STRUCTURAL ANALYSIS REVEALS DISTINCTI FEATURES OF CO-FACTOR BINDING AND SUBSTRATE SPECIFI PLANT ALDO-KETO REDUCTASES. BIOCHEM.BIOPHYS.RES.COMMUN. V. 474 696 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (227)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1XF0 - ASD C19 H26 O2 C[C@]12CCC....
2 4XVE ic50 = 2.9 uM WDS C24 H28 N4 O2 S CCCCCN1C(=....
3 1S1R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
5 4YVV ic50 = 3.72 uM GBM C23 H28 Cl N3 O5 S COc1ccc(cc....
6 4WDU ic50 = 2.6 uM WDU C11 H8 Cl2 N4 O3 c1cc(ccc1C....
7 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
8 4WDX - WDX C17 H22 N2 O2 Cc1ccc2c(c....
9 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
10 4WDT ic50 = 0.29 uM WDT C12 H9 N O5 S c1ccc(cc1)....
11 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
12 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
14 4ZFC ic50 = 19.62 uM GCZ C15 H21 N3 O3 S Cc1ccc(cc1....
15 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S C[C@@H]1CC....
16 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
17 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
18 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
19 4YVX ic50 = 0.85 uM GMR C24 H34 N4 O5 S CCC1=C(CN(....
20 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
21 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
22 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
23 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
24 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
25 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
27 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
28 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
33 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
34 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
35 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
36 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
37 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
39 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
40 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
41 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
42 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
43 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
44 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
45 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
46 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
47 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
48 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
49 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
50 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
51 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
52 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
53 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
54 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
55 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
56 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
57 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
58 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
59 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
60 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
61 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
62 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
63 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
64 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
66 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
67 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
69 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
70 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
71 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
72 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
73 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
74 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
75 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
77 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
78 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
79 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
80 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
81 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
82 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
83 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
84 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
85 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
86 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
87 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
88 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
89 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
90 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
91 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
92 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
93 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
94 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
95 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
96 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
97 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
98 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
99 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
100 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
101 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
102 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
103 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
104 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
105 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
106 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
107 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
108 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
109 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
110 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
111 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
112 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
113 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
114 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
115 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
116 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
117 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
118 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
119 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
120 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
121 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
122 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
123 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
124 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
125 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
126 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
127 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
128 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
129 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
130 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
131 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
132 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
133 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
134 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
135 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
136 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
137 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
138 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
139 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
140 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
141 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
142 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
143 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
144 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
145 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
146 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
147 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
148 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
149 3CMF - PDN C21 H26 O5 C[C@]12CC(....
150 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
151 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
152 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
153 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
154 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
155 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
156 3COT - STR C21 H30 O2 CC(=O)[C@H....
157 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
158 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
159 3UZX - AOX C19 H30 O2 C[C@]12CC[....
160 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
161 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
162 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
163 2IPF - FFA C19 H28 O2 C[C@]12CC[....
164 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
165 2IPG - FFA C19 H28 O2 C[C@]12CC[....
166 2P5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
167 3WG6 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
168 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
169 5AZ1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
170 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
171 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
172 4L1W - STR C21 H30 O2 CC(=O)[C@H....
173 4L1X - STR C21 H30 O2 CC(=O)[C@H....
174 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
175 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
176 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
177 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
178 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
179 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
180 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
181 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
182 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
183 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
184 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
185 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
186 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
187 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
188 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
189 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
190 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
191 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
192 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
193 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
194 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
195 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
196 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
197 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
198 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
199 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
200 1Q5M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
201 1Q13 - TES C19 H28 O2 C[C@]12CC[....
202 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
203 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
204 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
205 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
206 2BGS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
207 2VDG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
208 1ZGD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
209 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
210 4IJR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
211 4H8N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
212 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
213 1VBJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
214 1VP5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
215 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
216 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
217 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
218 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
219 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
220 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
221 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
222 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
223 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
224 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
225 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
226 1AFS - TES C19 H28 O2 C[C@]12CC[....
227 3KRB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A2P; Similar ligands found: 274
No: Ligand ECFP6 Tc MDL keys Tc
1 A2P 1 1
2 ATR 0.835616 0.985294
3 2AM 0.80597 0.956522
4 A2R 0.772152 0.943662
5 A22 0.7625 0.943662
6 25A 0.731707 0.957143
7 NA7 0.72619 0.917808
8 V3L 0.7 0.957143
9 AMP 0.684932 0.956522
10 A 0.684932 0.956522
11 A3P 0.684211 0.985294
12 OVE 0.675676 0.916667
13 7D5 0.643836 0.888889
14 3AM 0.626667 0.942029
15 25L 0.626374 0.943662
16 PO4 PO4 A A A A PO4 0.611111 0.942029
17 NPW 0.598039 0.848101
18 NDP 0.598039 0.881579
19 XNP 0.596154 0.858974
20 PAP 0.595238 0.971014
21 NZQ 0.592233 0.87013
22 TXP 0.592233 0.881579
23 ODP 0.586538 0.87013
24 NJP 0.586538 0.905405
25 A2D 0.575 0.929577
26 ABM 0.575 0.902778
27 PPS 0.574713 0.858974
28 ADP 0.573171 0.957143
29 SRA 0.56962 0.90411
30 AN2 0.566265 0.943662
31 2A5 0.564706 0.90411
32 AMP MG 0.5625 0.876712
33 BA3 0.560976 0.929577
34 A12 0.560976 0.917808
35 AP2 0.560976 0.917808
36 SAP 0.55814 0.905405
37 AGS 0.55814 0.905405
38 AP5 0.554217 0.929577
39 B4P 0.554217 0.929577
40 ATP 0.552941 0.957143
41 7D3 0.548781 0.890411
42 5FA 0.546512 0.957143
43 AQP 0.546512 0.957143
44 APC 0.546512 0.917808
45 RAB 0.541667 0.802817
46 XYA 0.541667 0.802817
47 ADN 0.541667 0.802817
48 7D4 0.541176 0.890411
49 AU1 0.541176 0.930556
50 ADX 0.541176 0.835443
51 CA0 0.541176 0.90411
52 M33 0.541176 0.916667
53 NAP 0.539823 0.930556
54 DG1 0.535088 0.881579
55 1DG 0.535088 0.881579
56 TAP 0.535088 0.893333
57 50T 0.534884 0.916667
58 ACP 0.534884 0.930556
59 NA0 0.530435 0.917808
60 PRX 0.528736 0.878378
61 APR 0.528736 0.929577
62 AR6 0.528736 0.929577
63 ACQ 0.52809 0.930556
64 TAT 0.52809 0.917808
65 DA 0.52439 0.915493
66 D5M 0.52439 0.915493
67 ADP MG 0.523256 0.890411
68 ADV 0.522727 0.891892
69 RBY 0.522727 0.891892
70 AD9 0.522727 0.930556
71 ADQ 0.521277 0.90411
72 ADP BEF 0.517241 0.866667
73 BEF ADP 0.517241 0.866667
74 SON 0.511628 0.917808
75 ANP 0.511111 0.930556
76 NMN AMP PO4 0.509091 0.855263
77 7D7 0.506849 0.75
78 ADP PO3 0.505618 0.928571
79 5AL 0.505495 0.916667
80 ATF 0.5 0.917808
81 ATP MG 0.5 0.890411
82 AV2 0.5 0.929577
83 CO7 0.495935 0.770115
84 AR6 AR6 0.495146 0.902778
85 ADP BMA 0.494845 0.878378
86 ENP 0.494845 0.878378
87 OAD 0.494845 0.90411
88 5SV 0.494737 0.833333
89 SRP 0.494624 0.891892
90 GAP 0.494505 0.878378
91 101 0.493976 0.888889
92 5N5 0.486842 0.777778
93 BIS 0.484848 0.893333
94 PTJ 0.484848 0.881579
95 00A 0.484536 0.868421
96 MAP 0.484211 0.905405
97 ALF ADP 0.483871 0.855263
98 ADP ALF 0.483871 0.855263
99 5AS 0.482759 0.764706
100 N01 0.482456 0.890411
101 A4D 0.480519 0.777778
102 5CD 0.480519 0.788732
103 OOB 0.479167 0.916667
104 8QN 0.479167 0.916667
105 ADP VO4 0.478723 0.916667
106 VO4 ADP 0.478723 0.916667
107 ANP MG 0.478723 0.88
108 3AT 0.478261 0.957143
109 DTA 0.475 0.77027
110 A A 0.474747 0.929577
111 AMO 0.474227 0.891892
112 4AD 0.474227 0.88
113 PAJ 0.474227 0.846154
114 A1R 0.474227 0.868421
115 AOC 0.470588 0.805556
116 A3G 0.470588 0.76
117 FYA 0.47 0.890411
118 1ZZ 0.47 0.825
119 3OD 0.47 0.90411
120 DLL 0.469388 0.916667
121 AHX 0.469388 0.857143
122 MTA 0.469136 0.756757
123 0WD 0.469027 0.881579
124 DAL AMP 0.46875 0.890411
125 UPA 0.46789 0.868421
126 DAT 0.466667 0.916667
127 5X8 0.466667 0.746667
128 2VA 0.466667 0.76
129 TM1 0.465347 0.802469
130 3UK 0.464646 0.90411
131 A A A 0.464646 0.890411
132 APU 0.463636 0.905405
133 EP4 0.4625 0.736842
134 DTP 0.462366 0.916667
135 9SN 0.460784 0.857143
136 WAQ 0.46 0.868421
137 PR8 0.46 0.835443
138 LAD 0.46 0.846154
139 6RE 0.458824 0.74359
140 3DH 0.457831 0.756757
141 M2T 0.45679 0.717949
142 ATP A A A 0.456311 0.915493
143 ME8 0.455446 0.825
144 NB8 0.455446 0.857143
145 TXA 0.455446 0.891892
146 JB6 0.455446 0.868421
147 GGZ 0.453608 0.833333
148 5AD 0.453333 0.753623
149 ANZ 0.45283 0.831169
150 G5A 0.451613 0.764706
151 VRT 0.451613 0.730769
152 SO8 0.451613 0.75
153 MYR AMP 0.45098 0.802469
154 PUA 0.449153 0.87013
155 Y3J 0.448718 0.732394
156 IMO 0.448276 0.914286
157 AS 0.448276 0.866667
158 103 0.447059 0.847222
159 ACK 0.447059 0.898551
160 QQY 0.447059 0.849315
161 OMR 0.445455 0.814815
162 A3S 0.444444 0.77027
163 3AD 0.443038 0.814286
164 FA5 0.442308 0.891892
165 YAP 0.442308 0.88
166 AFH 0.439252 0.846154
167 TSB 0.438776 0.783133
168 XAH 0.438095 0.825
169 TYR AMP 0.438095 0.866667
170 A U 0.4375 0.855263
171 A5A 0.4375 0.792683
172 DSH 0.436782 0.708861
173 NAX 0.436364 0.835443
174 NAI 0.436364 0.868421
175 QQX 0.435294 0.837838
176 A3T 0.434783 0.780822
177 4UV 0.433962 0.88
178 SSA 0.43299 0.764706
179 J7C 0.431818 0.753247
180 DDS 0.431579 0.888889
181 LAQ 0.431193 0.825
182 ZAS 0.430233 0.75
183 G3A 0.429907 0.881579
184 DCA 0.428571 0.788235
185 54H 0.428571 0.77381
186 VMS 0.428571 0.77381
187 ETB 0.428571 0.797619
188 AP0 0.428571 0.857143
189 CC5 0.428571 0.8
190 52H 0.428571 0.764706
191 48N 0.427273 0.857143
192 8BR 0.426966 0.891892
193 S4M 0.426966 0.651163
194 4UU 0.425926 0.88
195 7MD 0.425926 0.825
196 G5P 0.425926 0.881579
197 NVA 2AD 0.425532 0.75
198 3L1 0.425 0.756757
199 3D1 0.425 0.756757
200 53H 0.424242 0.764706
201 5CA 0.424242 0.764706
202 4UW 0.423423 0.846154
203 6V0 0.423423 0.857143
204 TXD 0.423423 0.868421
205 UP5 0.423423 0.88
206 PAX 0.422764 0.8375
207 MAO 0.422222 0.743902
208 71V 0.422222 0.868421
209 TAD 0.422018 0.846154
210 GTA 0.422018 0.848101
211 COA 0.421488 0.788235
212 0T1 0.421488 0.788235
213 SAH 0.421053 0.727273
214 AMP DBH 0.420561 0.853333
215 NEC 0.420455 0.72973
216 ALF ADP 3PG 0.419643 0.822785
217 TXE 0.419643 0.868421
218 TYM 0.419643 0.891892
219 LA8 ALF 3PG 0.419643 0.822785
220 SFG 0.419355 0.733333
221 NDO 0.418033 0.90411
222 P5A 0.417476 0.730337
223 139 0.417391 0.835443
224 4TC 0.415929 0.857143
225 LSS 0.415842 0.747126
226 NSS 0.415842 0.764706
227 DSZ 0.415842 0.764706
228 AAM 0.41573 0.956522
229 A3N 0.41573 0.746667
230 WMP 0.415254 0.876712
231 LPA AMP 0.414414 0.802469
232 YLP 0.414414 0.804878
233 ZZB 0.413793 0.802469
234 A7D 0.413043 0.76
235 NVA LMS 0.411765 0.747126
236 C2R 0.411765 0.863014
237 AMZ 0.411765 0.875
238 30N 0.41129 0.72043
239 AMX 0.41129 0.797619
240 COS 0.41129 0.770115
241 CAO 0.41129 0.761364
242 GJV 0.411111 0.734177
243 DND 0.410714 0.891892
244 NXX 0.410714 0.891892
245 128 0.410714 0.783133
246 SA8 0.410526 0.691358
247 A5D 0.410526 0.77027
248 PGS 0.408602 0.844156
249 2SA 0.408163 0.891892
250 CMX 0.408 0.788235
251 SCO 0.408 0.788235
252 LEU LMS 0.407767 0.747126
253 G A A A 0.40678 0.857143
254 6C6 0.40625 0.866667
255 SAI 0.40625 0.717949
256 CA6 0.40625 0.697917
257 ARG AMP 0.405405 0.814815
258 AHZ 0.405405 0.802469
259 12D 0.405405 0.792683
260 ADJ 0.405172 0.814815
261 FAM 0.404762 0.770115
262 FCX 0.404762 0.761364
263 ACO 0.404762 0.761364
264 S7M 0.40404 0.674699
265 KAA 0.403846 0.738636
266 GSU 0.403846 0.764706
267 YLC 0.403509 0.825
268 7MC 0.403509 0.804878
269 YLB 0.403509 0.804878
270 NIA 0.402299 0.807692
271 2GP 0.402174 0.891892
272 6IA 0.402062 0.822785
273 HAX 0.401575 0.770115
274 A4P 0.4 0.807229
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JH2; Ligand: A2P; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 5jh2.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5T96 79J 0.0005277 0.48339 2.90323
2 5EB4 FAD 0.01113 0.43998 2.90323
3 2GKS ADP 0.005296 0.43364 2.90323
4 2ED4 FAD 0.01701 0.41698 3.3557
5 4COL DTP 0.0158 0.40255 3.54839
6 4BH1 SIA GAL NAG 0.01715 0.40274 4.21687
7 4RL4 PPV 0.003717 0.43893 4.24528
8 3R96 AMP 0.003463 0.4639 4.78723
9 3R96 ACO 0.003463 0.4639 4.78723
10 1PVC ILE SER GLU VAL 0.0005811 0.48615 5.04202
11 3GDN FAD 0.0183 0.43018 5.16129
12 3GDN HBX 0.02393 0.43018 5.16129
13 4GV4 MEJ 0.01434 0.40658 5.16129
14 1GMN IDS SGN IDS SGN IDS 0.002777 0.43732 5.46448
15 1QG6 NAD 0.02119 0.42759 5.74713
16 1QG6 TCL 0.02119 0.42759 5.74713
17 1V8B NAD 0.01843 0.42435 5.80645
18 5BVE 4VG 0.03251 0.42686 6.45161
19 1XK9 P34 0.009953 0.41991 6.97674
20 1HFU NAG NDG 0.01012 0.4482 7.74194
21 5M67 NAD 0.03335 0.42076 8.06452
22 5M67 3D1 0.03415 0.42019 8.06452
23 3I7V B4P 0.0008118 0.4339 8.95522
24 1COY FAD 0.02442 0.42253 10.6452
25 4BUY F37 0.02837 0.4067 11.25
26 5K2M ADP 0.01304 0.41722 13.2075
27 4KOT CE3 0.02655 0.41689 13.5802
28 5IXJ THR 0.04313 0.40648 23.871
29 1EXB NDP 0.02299 0.46754 40.9677
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