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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 318 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 280 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 (234)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 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 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
25 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
26 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
33 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
36 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
37 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
38 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
39 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
40 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
41 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
42 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
43 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
44 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
45 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
46 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
47 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
48 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
49 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
50 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
51 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
52 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
53 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
54 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
55 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
56 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
57 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
58 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
59 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
60 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
62 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
63 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
64 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
65 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
66 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
68 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
70 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
72 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
73 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
74 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
75 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
77 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
78 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
80 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
81 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
82 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
84 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
85 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
86 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
87 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
88 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
89 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
90 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
91 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
92 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
93 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
94 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
95 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
96 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
97 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
98 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
99 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
100 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
101 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
102 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
104 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
105 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
106 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
107 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
108 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
109 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
110 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
111 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
112 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
113 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
114 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
115 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
116 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
117 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
118 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
119 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
120 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
121 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
122 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
123 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
124 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
125 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
126 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
127 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
128 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
129 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
130 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
131 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
132 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
133 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
134 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
135 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
136 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
137 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
138 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
139 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
140 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
141 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
142 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
143 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
144 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
145 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
146 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
147 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
148 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
149 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
150 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
151 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
152 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
153 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
154 3CMF - PDN C21 H26 O5 C[C@]12CC(....
155 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
156 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
157 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
158 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
159 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
160 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
161 3COT - STR C21 H30 O2 CC(=O)[C@H....
162 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
163 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
164 3UZX - AOX C19 H30 O2 C[C@]12CC[....
165 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
166 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
167 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
168 2IPF - FFA C19 H28 O2 C[C@]12CC[....
169 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
170 2IPG - FFA C19 H28 O2 C[C@]12CC[....
171 2P5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
172 3WG6 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
173 5Z6T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
174 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
175 5AZ1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
176 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
177 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
178 4L1W - STR C21 H30 O2 CC(=O)[C@H....
179 4L1X - STR C21 H30 O2 CC(=O)[C@H....
180 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
181 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
182 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
183 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
184 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
185 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
186 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
187 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
188 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
189 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
190 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
191 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
192 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
193 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
194 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
195 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
196 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
197 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
198 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
199 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
200 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
201 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
203 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
204 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
205 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
206 1Q5M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
207 1Q13 - TES C19 H28 O2 C[C@]12CC[....
208 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
209 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
210 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
211 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
212 2BGS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
213 2VDG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
214 1ZGD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
215 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
216 4IJR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
217 4H8N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
218 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
219 1VBJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
220 5ZCM - NDP DTT n/a n/a
221 1VP5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
222 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
223 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
224 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
225 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
226 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
227 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
228 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
229 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
230 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
231 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
232 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
233 1AFS - TES C19 H28 O2 C[C@]12CC[....
234 3KRB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A2P; Similar ligands found: 285
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 TXP 0.592233 0.881579
22 NZQ 0.592233 0.87013
23 NJP 0.586538 0.905405
24 ODP 0.586538 0.87013
25 ABM 0.575 0.902778
26 A2D 0.575 0.929577
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 AP2 0.560976 0.917808
33 A12 0.560976 0.917808
34 BA3 0.560976 0.929577
35 AGS 0.55814 0.905405
36 SAP 0.55814 0.905405
37 B4P 0.554217 0.929577
38 AP5 0.554217 0.929577
39 HEJ 0.552941 0.957143
40 ATP 0.552941 0.957143
41 7D3 0.548781 0.890411
42 AT4 0.547619 0.917808
43 5FA 0.546512 0.957143
44 APC 0.546512 0.917808
45 AQP 0.546512 0.957143
46 ADN 0.541667 0.802817
47 RAB 0.541667 0.802817
48 XYA 0.541667 0.802817
49 CA0 0.541176 0.90411
50 7D4 0.541176 0.890411
51 M33 0.541176 0.916667
52 AU1 0.541176 0.930556
53 ADX 0.541176 0.835443
54 NAP 0.539823 0.930556
55 DG1 0.535088 0.881579
56 TAP 0.535088 0.893333
57 1DG 0.535088 0.881579
58 ACP 0.534884 0.930556
59 50T 0.534884 0.916667
60 NA0 0.530435 0.917808
61 7L1 0.530435 0.761364
62 APR 0.528736 0.929577
63 AR6 0.528736 0.929577
64 PRX 0.528736 0.878378
65 T99 0.52809 0.917808
66 ACQ 0.52809 0.930556
67 TAT 0.52809 0.917808
68 DA 0.52439 0.915493
69 D5M 0.52439 0.915493
70 ADV 0.522727 0.891892
71 RBY 0.522727 0.891892
72 AD9 0.522727 0.930556
73 ADQ 0.521277 0.90411
74 LMS 0.518519 0.8125
75 SON 0.511628 0.917808
76 ANP 0.511111 0.930556
77 6YZ 0.51087 0.930556
78 NMN AMP PO4 0.509091 0.855263
79 7D7 0.506849 0.75
80 ADP PO3 0.505618 0.928571
81 5AL 0.505495 0.916667
82 ATF 0.5 0.917808
83 AV2 0.5 0.929577
84 CO7 0.495935 0.770115
85 AR6 AR6 0.495146 0.902778
86 OAD 0.494845 0.90411
87 9X8 0.494845 0.88
88 ENP 0.494845 0.878378
89 ADP BMA 0.494845 0.878378
90 5SV 0.494737 0.833333
91 SRP 0.494624 0.891892
92 GAP 0.494505 0.878378
93 101 0.493976 0.888889
94 5N5 0.486842 0.777778
95 BIS 0.484848 0.893333
96 PTJ 0.484848 0.881579
97 00A 0.484536 0.868421
98 MAP 0.484211 0.905405
99 ADP ALF 0.483871 0.855263
100 ALF ADP 0.483871 0.855263
101 5AS 0.482759 0.764706
102 N01 0.482456 0.890411
103 5CD 0.480519 0.788732
104 A4D 0.480519 0.777778
105 9ZD 0.479167 0.893333
106 OOB 0.479167 0.916667
107 9ZA 0.479167 0.893333
108 8QN 0.479167 0.916667
109 ADP VO4 0.478723 0.916667
110 VO4 ADP 0.478723 0.916667
111 3AT 0.478261 0.957143
112 DTA 0.475 0.77027
113 A A 0.474747 0.929577
114 4AD 0.474227 0.88
115 A1R 0.474227 0.868421
116 PAJ 0.474227 0.846154
117 AMO 0.474227 0.891892
118 A3R 0.474227 0.868421
119 A3G 0.470588 0.76
120 AOC 0.470588 0.805556
121 1ZZ 0.47 0.825
122 3OD 0.47 0.90411
123 FYA 0.47 0.890411
124 AHX 0.469388 0.857143
125 DLL 0.469388 0.916667
126 MTA 0.469136 0.756757
127 0WD 0.469027 0.881579
128 DAL AMP 0.46875 0.890411
129 UPA 0.46789 0.868421
130 2VA 0.466667 0.76
131 5X8 0.466667 0.746667
132 DAT 0.466667 0.916667
133 TM1 0.465347 0.802469
134 A A A 0.464646 0.890411
135 3UK 0.464646 0.90411
136 APU 0.463636 0.905405
137 EP4 0.4625 0.736842
138 DTP 0.462366 0.916667
139 9SN 0.460784 0.857143
140 WAQ 0.46 0.868421
141 LAD 0.46 0.846154
142 B5V 0.46 0.891892
143 PR8 0.46 0.835443
144 6RE 0.458824 0.74359
145 3DH 0.457831 0.756757
146 M2T 0.45679 0.717949
147 NVA 2AD 0.456522 0.721519
148 ATP A A A 0.456311 0.915493
149 ME8 0.455446 0.825
150 JB6 0.455446 0.868421
151 NB8 0.455446 0.857143
152 TXA 0.455446 0.891892
153 GGZ 0.453608 0.833333
154 5AD 0.453333 0.753623
155 ANZ 0.45283 0.831169
156 G5A 0.451613 0.764706
157 SO8 0.451613 0.75
158 VRT 0.451613 0.730769
159 MYR AMP 0.45098 0.802469
160 PUA 0.449153 0.87013
161 Y3J 0.448718 0.732394
162 IMO 0.448276 0.914286
163 AS 0.448276 0.866667
164 QQY 0.447059 0.849315
165 103 0.447059 0.847222
166 ACK 0.447059 0.898551
167 OMR 0.445455 0.814815
168 A3S 0.444444 0.77027
169 3AD 0.443038 0.814286
170 FA5 0.442308 0.891892
171 YAP 0.442308 0.88
172 B5Y 0.442308 0.88
173 B5M 0.442308 0.88
174 AFH 0.439252 0.846154
175 TSB 0.438776 0.783133
176 XAH 0.438095 0.825
177 A5A 0.4375 0.792683
178 A U 0.4375 0.855263
179 DSH 0.436782 0.708861
180 NAX 0.436364 0.835443
181 NAI 0.436364 0.868421
182 QQX 0.435294 0.837838
183 A3T 0.434783 0.780822
184 4UV 0.433962 0.88
185 TYR AMP 0.433962 0.855263
186 SSA 0.43299 0.764706
187 J7C 0.431818 0.753247
188 DDS 0.431579 0.888889
189 LAQ 0.431193 0.825
190 ZAS 0.430233 0.75
191 G3A 0.429907 0.881579
192 52H 0.428571 0.764706
193 ETB 0.428571 0.797619
194 AP0 0.428571 0.857143
195 CC5 0.428571 0.8
196 VMS 0.428571 0.77381
197 54H 0.428571 0.77381
198 DCA 0.428571 0.788235
199 48N 0.427273 0.857143
200 S4M 0.426966 0.651163
201 8BR 0.426966 0.891892
202 7MD 0.425926 0.825
203 G5P 0.425926 0.881579
204 ARG AMP 0.425926 0.814815
205 GA7 0.425926 0.866667
206 4UU 0.425926 0.88
207 3L1 0.425 0.756757
208 3D1 0.425 0.756757
209 5CA 0.424242 0.764706
210 8X1 0.424242 0.738636
211 53H 0.424242 0.764706
212 6V0 0.423423 0.857143
213 4UW 0.423423 0.846154
214 TXD 0.423423 0.868421
215 UP5 0.423423 0.88
216 PAX 0.422764 0.8375
217 MAO 0.422222 0.743902
218 71V 0.422222 0.868421
219 DQV 0.422018 0.916667
220 TAD 0.422018 0.846154
221 GTA 0.422018 0.848101
222 COA 0.421488 0.788235
223 0T1 0.421488 0.788235
224 SAH 0.421053 0.727273
225 AMP DBH 0.420561 0.853333
226 NEC 0.420455 0.72973
227 TYM 0.419643 0.891892
228 TXE 0.419643 0.868421
229 SFG 0.419355 0.733333
230 NDO 0.418033 0.90411
231 P5A 0.417476 0.730337
232 139 0.417391 0.835443
233 4TC 0.415929 0.857143
234 DSZ 0.415842 0.764706
235 NSS 0.415842 0.764706
236 LSS 0.415842 0.747126
237 A3N 0.41573 0.746667
238 AAM 0.41573 0.956522
239 WMP 0.415254 0.876712
240 LPA AMP 0.414414 0.802469
241 YLP 0.414414 0.804878
242 ZZB 0.413793 0.802469
243 A7D 0.413043 0.76
244 C2R 0.411765 0.863014
245 AMZ 0.411765 0.875
246 NVA LMS 0.411765 0.738636
247 CAO 0.41129 0.761364
248 COS 0.41129 0.770115
249 30N 0.41129 0.72043
250 AMX 0.41129 0.797619
251 GJV 0.411111 0.734177
252 NXX 0.410714 0.891892
253 DND 0.410714 0.891892
254 128 0.410714 0.783133
255 SA8 0.410526 0.691358
256 A5D 0.410526 0.77027
257 PGS 0.408602 0.844156
258 A C A C 0.408333 0.833333
259 2SA 0.408163 0.891892
260 SCO 0.408 0.788235
261 CMX 0.408 0.788235
262 LEU LMS 0.407767 0.738636
263 G A A A 0.40678 0.857143
264 SAI 0.40625 0.717949
265 6C6 0.40625 0.866667
266 CA6 0.40625 0.697917
267 12D 0.405405 0.792683
268 AHZ 0.405405 0.802469
269 ADJ 0.405172 0.814815
270 FCX 0.404762 0.761364
271 ACO 0.404762 0.761364
272 FAM 0.404762 0.770115
273 S7M 0.40404 0.674699
274 GSU 0.403846 0.764706
275 KAA 0.403846 0.738636
276 YLC 0.403509 0.825
277 7MC 0.403509 0.804878
278 YLB 0.403509 0.804878
279 NIA 0.402299 0.807692
280 2GP 0.402174 0.891892
281 6IA 0.402062 0.822785
282 HAX 0.401575 0.770115
283 9K8 0.4 0.7
284 A4P 0.4 0.807229
285 80F 0.4 0.804878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JH2; Ligand: A2P; Similar sites found with APoc: 93
This union binding pocket(no: 1) in the query (biounit: 5jh2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4UYW H1S 1.6129
2 5KOD AMP 1.6129
3 4LS3 HIS 1.6129
4 6C6O ENG 1.6129
5 6BHV DQV 1.84502
6 1KOR ANP 1.93548
7 1KOR SIN 1.93548
8 1KOR ARG 1.93548
9 6AM8 PLT 1.93548
10 2JFZ 003 1.96078
11 3D2M COA 2.25806
12 6AIX A3P 2.25806
13 2UUU FAD 2.25806
14 1WWZ ACO 2.51572
15 5BSH PRO 2.52708
16 1VKO NAD 2.58065
17 5LYH 7B8 2.59067
18 3OJF IMJ 2.72374
19 3OJF NDP 2.72374
20 5EB4 FAD 2.90323
21 5T96 79J 2.90323
22 2GKS ADP 2.90323
23 6CEP OXM 2.90323
24 6CEP NAD 2.90323
25 5ZCT ANP 2.94118
26 4D42 W0I 3.19149
27 4D42 NAP 3.19149
28 5A04 BGC 3.22581
29 6C7D EOJ 3.22581
30 4ZAC 4LU 3.22581
31 2ED4 FAD 3.3557
32 2C6Q NDP 3.54839
33 3Q9O NAD 3.54839
34 1RPN NDP 3.54839
35 4COL DTP 3.54839
36 4D86 ADP 3.87097
37 2QFY AKG 3.87097
38 4EA7 COA 4.09091
39 4EA7 JB2 4.09091
40 4G86 BNT 4.22535
41 4RL4 PPV 4.24528
42 2FT0 ACO 4.25532
43 2PD4 DCN 4.36364
44 3R96 ACO 4.78723
45 3R96 AMP 4.78723
46 4HCX NDP 4.83871
47 1PVC ILE SER GLU VAL 5.04202
48 4OWK NGA 5.07246
49 3GDN HBX 5.16129
50 3GDN FAD 5.16129
51 3RS8 ALA TRP LEU PHE GLU ALA 5.16129
52 4GV4 MEJ 5.16129
53 4MAF ADX 5.16129
54 1K97 CIR 5.48387
55 1K97 ASP 5.48387
56 2B5W NAP 5.48387
57 2ZPA ADP 5.48387
58 1QG6 NAD 5.74713
59 1QG6 TCL 5.74713
60 4B2G V1N 5.80645
61 1V8B NAD 5.80645
62 2HIM ASN 6.12903
63 2HIM ASP 6.12903
64 1EP2 ORO 6.12903
65 5BVE 4VG 6.45161
66 1D0L BLG 6.45161
67 3WLE NAD 6.74487
68 2P69 PLP 6.86275
69 1XK9 P34 6.97674
70 1OJZ NAD 7.07547
71 3B82 NAD 7.24638
72 1V47 ADX 7.41935
73 1HFU NAG NDG 7.74194
74 5M67 3D1 8.06452
75 5M67 ADE 8.06452
76 5M67 NAD 8.06452
77 5G3L SIA 8.08081
78 2VUT NAD 8.3871
79 2D37 FMN 8.52273
80 2D37 NAD 8.52273
81 3I7V B4P 8.95522
82 2VBQ BSJ 9.09091
83 6CS8 F9Y 9.24092
84 4EPM AMP 10.3226
85 1COY FAD 10.6452
86 4BUY F37 11.25
87 5K2M ADP 13.2075
88 4KOT CE3 13.5802
89 2W68 SIA GAL BGC 13.8462
90 5NWD 9C8 14.1361
91 2J9D ADP 19.3277
92 1EXB NDP 40.9677
93 4JTA NAP 40.9677
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