Receptor
PDB id Resolution Class Description Source Keywords
3H7U 1.25 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE PLANT STRESS-RESPONSE ENZYME AKR4C9 ARABIDOPSIS THALIANA STRESS RESPONSE ALDO-KETO REDUCTASE NADP DROUGHT TOLERANCE OXIDOREDUCTASE
Ref.: CHARACTERIZATION OF TWO NOVEL ALDO-KETO REDUCTASES FROM ARABIDOPSIS: EXPRESSION PATTERNS, BROAD SUBSTRATE SPECIFICITY, AND AN OPEN ACTIVE-SITE STRUCTURE SUGGEST A ROLE IN TOXICANT METABOLISM FOLLOWING STRESS. J.MOL.BIOL. V. 392 46
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:501;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
NAP A:401;
Valid;
none;
Kd = 163 nM
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H7U 1.25 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE PLANT STRESS-RESPONSE ENZYME AKR4C9 ARABIDOPSIS THALIANA STRESS RESPONSE ALDO-KETO REDUCTASE NADP DROUGHT TOLERANCE OXIDOREDUCTASE
Ref.: CHARACTERIZATION OF TWO NOVEL ALDO-KETO REDUCTASES FROM ARABIDOPSIS: EXPRESSION PATTERNS, BROAD SUBSTRATE SPECIFICITY, AND AN OPEN ACTIVE-SITE STRUCTURE SUGGEST A ROLE IN TOXICANT METABOLISM FOLLOWING STRESS. J.MOL.BIOL. V. 392 46
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 families.
1 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 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 (241)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 207 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 6GXK - FFW C20 H16 Cl N3 O4 Cc1c(c2cc(....
27 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 6F81 - CIT C6 H8 O7 C(C(=O)O)C....
36 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
38 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
39 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
40 6F8O - CIT C6 H8 O7 C(C(=O)O)C....
41 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
42 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
43 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
44 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
45 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
46 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
47 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
48 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
49 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
50 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
51 6F7R - CIT C6 H8 O7 C(C(=O)O)C....
52 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
53 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
54 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
55 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
56 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
57 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
58 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
59 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
60 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
61 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
62 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
63 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
64 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
66 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
67 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
69 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
70 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
72 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
73 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
74 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
75 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
76 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
77 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
78 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
79 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
80 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
81 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
82 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
84 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
85 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
86 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
88 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
89 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
90 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
91 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
92 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
93 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
94 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
95 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
96 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
97 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
98 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
99 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
100 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
101 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
102 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
103 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
104 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
105 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
106 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
107 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
108 6F82 - CIT C6 H8 O7 C(C(=O)O)C....
109 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
110 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
111 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
112 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
113 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
114 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
115 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
116 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
117 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
118 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
119 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
120 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
121 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
122 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
123 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
124 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
125 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
126 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
127 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
128 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
129 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
130 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
131 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
132 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
133 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
134 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
135 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
136 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
137 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
138 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
139 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
140 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
141 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
142 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
143 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
144 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
145 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
146 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
147 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
148 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
149 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
150 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
151 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
152 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
153 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
154 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
155 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
156 6F84 - CIT C6 H8 O7 C(C(=O)O)C....
157 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
158 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
159 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
160 3CMF - PDN C21 H26 O5 C[C@]12CC(....
161 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
162 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
163 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
164 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
165 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
166 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
167 3COT - STR C21 H30 O2 CC(=O)[C@H....
168 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
169 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
170 3UZX - AOX C19 H30 O2 C[C@]12CC[....
171 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
172 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
173 6M7K - A A G n/a n/a
174 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
175 2IPF - FFA C19 H28 O2 C[C@]12CC[....
176 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
177 2IPG - FFA C19 H28 O2 C[C@]12CC[....
178 2P5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
179 3WG6 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
180 5Z6T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
181 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
182 5AZ1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
183 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
184 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
185 4L1W - STR C21 H30 O2 CC(=O)[C@H....
186 4L1X - STR C21 H30 O2 CC(=O)[C@H....
187 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
188 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
189 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
190 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
191 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
192 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
193 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
194 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
195 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
196 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
197 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
198 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
199 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
200 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
201 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
203 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
204 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
205 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
206 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
207 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
208 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
209 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
210 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
211 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
212 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
213 1Q5M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
214 1Q13 - TES C19 H28 O2 C[C@]12CC[....
215 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
216 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
217 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
218 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
219 2BGS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
220 2VDG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
221 1ZGD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
222 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
223 4IJR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
224 4H8N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
225 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
226 1VBJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
227 5ZCM - NDP DTT n/a n/a
228 1VP5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
229 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
230 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
231 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
232 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
233 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
234 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
235 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
236 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
237 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
238 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
239 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
240 1AFS - TES C19 H28 O2 C[C@]12CC[....
241 3KRB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 ADP MG 0.454545 0.944444
46 PAP 0.451613 0.931507
47 A2D 0.445378 0.945205
48 AN2 0.442623 0.932432
49 7L1 0.441558 0.777778
50 SAP 0.44 0.896104
51 ADP PO3 0.44 0.944444
52 AGS 0.44 0.896104
53 ATP MG 0.44 0.944444
54 M33 0.439024 0.906667
55 AR6 AR6 0.438849 0.945205
56 BA3 0.438017 0.945205
57 ADP BMA 0.43609 0.92
58 OAD 0.43609 0.92
59 DQV 0.435714 0.958904
60 HEJ 0.435484 0.945205
61 ATP 0.435484 0.945205
62 OOB 0.435115 0.958904
63 AP5 0.434426 0.945205
64 B4P 0.434426 0.945205
65 GAP 0.433071 0.92
66 0WD 0.432432 0.922078
67 2A5 0.432 0.87013
68 5FA 0.432 0.945205
69 AQP 0.432 0.945205
70 AT4 0.430894 0.907895
71 HQG 0.430769 0.932432
72 00A 0.428571 0.909091
73 DAL AMP 0.427481 0.932432
74 8LQ 0.427481 0.907895
75 CA0 0.427419 0.92
76 ADP ALF 0.426357 0.871795
77 ALF ADP 0.426357 0.871795
78 9X8 0.425373 0.871795
79 KG4 0.424 0.92
80 ACP 0.424 0.92
81 NAJ PZO 0.423841 0.897436
82 9SN 0.423358 0.897436
83 VO4 ADP 0.423077 0.932432
84 ADP VO4 0.423077 0.932432
85 WAQ 0.422222 0.884615
86 V3L 0.421875 0.945205
87 ACQ 0.421875 0.92
88 ADQ 0.421053 0.92
89 AR6 0.420635 0.918919
90 APR 0.420635 0.918919
91 ATP A 0.42029 0.958333
92 ATP A A A 0.42029 0.958333
93 CO7 0.419753 0.786517
94 3OD 0.419118 0.92
95 1ZZ 0.419118 0.841463
96 DLL 0.41791 0.958904
97 AD9 0.417323 0.92
98 NAX 0.416667 0.875
99 OVE 0.416667 0.857143
100 MYR AMP 0.416058 0.841463
101 AV2 0.415385 0.868421
102 A3P 0.414634 0.944444
103 NNR 0.414414 0.72973
104 OMR 0.413793 0.831325
105 6YZ 0.412214 0.92
106 ANP 0.410853 0.92
107 A1R 0.410448 0.860759
108 45A 0.409836 0.893333
109 ABM 0.409836 0.893333
110 A 0.408333 0.944444
111 AMP 0.408333 0.944444
112 SON 0.408 0.933333
113 5AL 0.407692 0.932432
114 PPS 0.407692 0.829268
115 8LE 0.407692 0.896104
116 NAI 0.406897 0.909091
117 7D3 0.406504 0.857143
118 ADX 0.404762 0.829268
119 ATF 0.40458 0.907895
120 3UK 0.404412 0.945946
121 AMP DBH 0.404255 0.894737
122 TYR AMP 0.404255 0.921053
123 139 0.402685 0.875
124 50T 0.401575 0.906667
125 SRP 0.401515 0.907895
126 8LH 0.401515 0.907895
127 A A 0.40146 0.972222
128 B5V 0.40146 0.933333
129 FA5 0.4 0.933333
130 B5M 0.4 0.921053
131 3AM 0.4 0.90411
132 A3R 0.4 0.860759
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H7U; Ligand: NAP; 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: 3h7u.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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