Receptor
PDB id Resolution Class Description Source Keywords
1MI3 1.8 Å EC: 1.1.1.21 1.8 ANGSTROM STRUCTURE OF XYLOSE REDUCTASE FROM CANDIDA TENU COMPLEX WITH NAD CANDIDA TENUIS ALDO-KETO REDUCTASE BETA-ALPHA BARREL DIMER OXIDOREDUCTAS
Ref.: STRUCTURE OF XYLOSE REDUCTASE BOUND TO NAD+ AND THE FOR SINGLE AND DUAL CO-SUBSTRATE SPECIFICITY IN FAM ALDO-KETO REDUCTASES BIOCHEM.J. V. 373 319 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD A:1350;
B:2350;
C:3350;
D:4350;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MI3 1.8 Å EC: 1.1.1.21 1.8 ANGSTROM STRUCTURE OF XYLOSE REDUCTASE FROM CANDIDA TENU COMPLEX WITH NAD CANDIDA TENUIS ALDO-KETO REDUCTASE BETA-ALPHA BARREL DIMER OXIDOREDUCTAS
Ref.: STRUCTURE OF XYLOSE REDUCTASE BOUND TO NAD+ AND THE FOR SINGLE AND DUAL CO-SUBSTRATE SPECIFICITY IN FAM ALDO-KETO REDUCTASES BIOCHEM.J. V. 373 319 2003
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 5Z6T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 5ZCM - NDP DTT n/a n/a
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: NAD; Similar ligands found: 244
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NHD 0.821429 0.972222
3 NAP 0.811966 0.986111
4 NFD 0.791304 0.946667
5 NXX 0.765766 0.972603
6 DND 0.765766 0.972603
7 AMP NAD 0.74359 0.972222
8 ZID 0.737705 0.986111
9 NAQ 0.729508 0.934211
10 NAE 0.721311 0.959459
11 NA0 0.712 0.972603
12 TAP 0.704 0.921053
13 NDE 0.689922 0.972603
14 NAJ 0.683333 0.972222
15 NDC 0.679389 0.934211
16 NDO 0.674603 0.958904
17 N01 0.656 0.972222
18 CNA 0.642276 0.972603
19 NBP 0.621212 0.922078
20 8ID 0.609756 0.922078
21 ADP MG 0.584906 0.957747
22 A2D 0.576923 0.958333
23 ADP 0.575472 0.931507
24 NGD 0.574803 0.922078
25 BA3 0.566038 0.958333
26 M33 0.564815 0.918919
27 ADP PO3 0.563636 0.957747
28 ATP MG 0.563636 0.957747
29 AP5 0.560748 0.958333
30 B4P 0.560748 0.958333
31 AT4 0.555556 0.894737
32 AN2 0.555556 0.918919
33 GAP 0.553571 0.932432
34 OOB 0.551724 0.972222
35 CA0 0.550459 0.932432
36 9JJ 0.546053 0.898734
37 ACP 0.545455 0.906667
38 HEJ 0.545455 0.931507
39 KG4 0.545455 0.932432
40 ATP 0.545455 0.931507
41 DQV 0.544 0.972222
42 ALF ADP 0.54386 0.883117
43 ADP ALF 0.54386 0.883117
44 DAL AMP 0.543103 0.945205
45 8LQ 0.543103 0.92
46 AQP 0.540541 0.931507
47 AR6 0.540541 0.931507
48 5FA 0.540541 0.931507
49 APR 0.540541 0.931507
50 VO4 ADP 0.53913 0.945205
51 ADP VO4 0.53913 0.945205
52 AGS 0.535714 0.883117
53 AD9 0.535714 0.906667
54 SAP 0.535714 0.883117
55 WAQ 0.533333 0.896104
56 ABM 0.53271 0.905405
57 45A 0.53271 0.905405
58 00A 0.529412 0.921053
59 DLL 0.529412 0.972222
60 ACQ 0.526316 0.906667
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 OAD 0.525 0.932432
64 ADX 0.522523 0.839506
65 8LE 0.521739 0.907895
66 5AL 0.521739 0.945205
67 A1R 0.521008 0.871795
68 9SN 0.520325 0.909091
69 AMP 0.518868 0.930556
70 A 0.518868 0.930556
71 50T 0.517857 0.893333
72 ATF 0.517241 0.894737
73 3OD 0.516393 0.932432
74 1ZZ 0.516393 0.851852
75 SON 0.513514 0.92
76 PRX 0.513274 0.881579
77 SRP 0.512821 0.92
78 8LH 0.512821 0.92
79 6YZ 0.512821 0.906667
80 ADP BMA 0.512397 0.932432
81 9X8 0.512397 0.883117
82 3UK 0.512397 0.958904
83 MYR AMP 0.512195 0.851852
84 NAJ PZO 0.510949 0.909091
85 NMN 0.509434 0.875
86 HQG 0.508475 0.918919
87 A3R 0.508333 0.871795
88 B5V 0.508197 0.945946
89 AMP DBH 0.507937 0.906667
90 A22 0.504202 0.945205
91 ATP A A A 0.504 0.971831
92 B5M 0.504 0.933333
93 FA5 0.504 0.945946
94 ATP A 0.504 0.971831
95 8QN 0.5 0.945205
96 NAX 0.496183 0.886076
97 TYR AMP 0.496063 0.933333
98 PR8 0.495935 0.8625
99 ADQ 0.495868 0.932432
100 PAJ 0.495868 0.873418
101 4AD 0.495868 0.933333
102 AMO 0.495868 0.92
103 APC MG 0.495652 0.931507
104 AP2 0.495495 0.894737
105 A12 0.495495 0.894737
106 AHZ 0.492308 0.851852
107 YAP 0.492063 0.933333
108 FYA 0.491935 0.918919
109 AHX 0.491803 0.884615
110 4UU 0.488372 0.933333
111 5SV 0.487603 0.8375
112 T99 0.487179 0.894737
113 TAT 0.487179 0.894737
114 APC 0.486957 0.894737
115 SRA 0.486239 0.881579
116 NAI 0.484848 0.921053
117 6V0 0.484848 0.909091
118 GTA 0.484615 0.898734
119 LAD 0.483871 0.873418
120 A A 0.483871 0.958333
121 AU1 0.482456 0.906667
122 F2R 0.481752 0.831325
123 TXE 0.481203 0.921053
124 AF3 ADP 3PG 0.481203 0.873418
125 OMR 0.481203 0.841463
126 LAQ 0.480916 0.851852
127 G3A 0.48062 0.909091
128 B5Y 0.480315 0.933333
129 TXA 0.48 0.92
130 BIS 0.48 0.871795
131 NB8 0.48 0.884615
132 ME8 0.48 0.851852
133 PTJ 0.48 0.884615
134 139 0.477941 0.886076
135 LPA AMP 0.477273 0.851852
136 ARG AMP 0.476923 0.841463
137 AR6 AR6 0.476923 0.958333
138 G5P 0.476923 0.909091
139 AFH 0.476923 0.873418
140 25L 0.47619 0.945205
141 NAJ PYZ 0.475524 0.864198
142 25A 0.47541 0.958333
143 9ZA 0.47541 0.896104
144 9ZD 0.47541 0.896104
145 OZV 0.47541 0.931507
146 DZD 0.47482 0.897436
147 TXD 0.473684 0.921053
148 4UV 0.472868 0.933333
149 TYM 0.470149 0.945946
150 ADV 0.470085 0.894737
151 RBY 0.470085 0.894737
152 4TA 0.467626 0.864198
153 48N 0.466165 0.884615
154 XAH 0.465116 0.851852
155 4UW 0.462687 0.897436
156 M24 0.461538 0.886076
157 80F 0.460993 0.853659
158 IOT 0.459854 0.821429
159 T5A 0.456522 0.853659
160 EAD 0.455782 0.886076
161 MAP 0.455285 0.883117
162 GA7 0.454545 0.894737
163 BT5 0.453901 0.821429
164 A4P 0.452555 0.833333
165 UP5 0.451852 0.933333
166 PAP 0.445378 0.917808
167 4TC 0.445255 0.909091
168 AP0 0.445255 0.884615
169 YLP 0.444444 0.831325
170 P1H 0.443709 0.864198
171 AOC 0.442478 0.810811
172 Z5A 0.439189 0.833333
173 LMS 0.4375 0.817073
174 2A5 0.436975 0.857143
175 A G 0.43662 0.921053
176 COD 0.43662 0.802326
177 G A A A 0.43662 0.909091
178 ADJ 0.435714 0.841463
179 YLB 0.434783 0.831325
180 YLC 0.434783 0.851852
181 U A G G 0.433566 0.921053
182 ATR 0.433333 0.90411
183 7MD 0.432836 0.851852
184 8X1 0.432 0.764045
185 G5A 0.429752 0.790698
186 PO4 PO4 A A A A PO4 0.429688 0.943662
187 TAD 0.42963 0.873418
188 5AS 0.42735 0.770115
189 BTX 0.426573 0.831325
190 YLA 0.425532 0.831325
191 DSZ 0.425197 0.790698
192 NCN 0.424779 0.805556
193 UPA 0.42446 0.921053
194 8PZ 0.424242 0.811765
195 VMS 0.424 0.8
196 54H 0.424 0.8
197 9K8 0.423077 0.744444
198 N0B 0.422819 0.853659
199 6AD 0.422764 0.85
200 AYB 0.422535 0.821429
201 7D3 0.422414 0.844156
202 YLY 0.421769 0.821429
203 TSB 0.420635 0.809524
204 ODP 0.41958 0.922078
205 AV2 0.419355 0.855263
206 A5A 0.419355 0.819277
207 FB0 0.419355 0.775281
208 NNR 0.419048 0.739726
209 A A A 0.418605 0.918919
210 U A 0.417808 0.946667
211 649 0.417266 0.775281
212 NMN AMP PO4 0.416667 0.933333
213 H1Q 0.416667 0.917808
214 SSA 0.416 0.790698
215 P5A 0.415385 0.755556
216 LSS 0.414062 0.772727
217 A2R 0.412698 0.918919
218 52H 0.412698 0.790698
219 JB6 0.412214 0.896104
220 5N5 0.411215 0.783784
221 YSA 0.410448 0.811765
222 B1U 0.410448 0.786517
223 53H 0.409449 0.790698
224 5CA 0.409449 0.790698
225 ITT 0.408333 0.878378
226 7D4 0.408333 0.844156
227 NA7 0.407692 0.894737
228 LEU LMS 0.407692 0.784091
229 5CD 0.407407 0.794521
230 0WD 0.406897 0.909091
231 A3P 0.40678 0.930556
232 JSQ 0.406504 0.883117
233 HFD 0.406504 0.883117
234 AVV 0.40625 0.860759
235 RAB 0.40566 0.808219
236 ADN 0.40566 0.808219
237 XYA 0.40566 0.808219
238 FDA 0.405063 0.823529
239 GSU 0.40458 0.790698
240 7MC 0.404255 0.831325
241 NSS 0.403101 0.811765
242 6FA 0.402516 0.853659
243 NVA LMS 0.4 0.784091
244 PPS 0.4 0.817073
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MI3; Ligand: NAD; 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: 1mi3.bio1) has 65 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1MI3; Ligand: NAD; 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: 1mi3.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1MI3; Ligand: NAD; 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: 1mi3.bio3) has 65 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1MI3; Ligand: NAD; 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: 1mi3.bio3) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1MI3; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1mi3.bio3) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1MI3; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1mi3.bio3) has 64 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1MI3; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1mi3.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1MI3; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1mi3.bio2) has 64 residues
No: Leader PDB Ligand Sequence Similarity
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