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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 (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: NAD; Similar ligands found: 230
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 A2D 0.576923 0.958333
22 ADP 0.575472 0.931507
23 NGD 0.574803 0.922078
24 BA3 0.566038 0.958333
25 M33 0.564815 0.918919
26 ADP PO3 0.563636 0.957747
27 B4P 0.560748 0.958333
28 AP5 0.560748 0.958333
29 AN2 0.555556 0.918919
30 AT4 0.555556 0.894737
31 GAP 0.553571 0.932432
32 OOB 0.551724 0.972222
33 CA0 0.550459 0.932432
34 9JJ 0.546053 0.898734
35 HEJ 0.545455 0.931507
36 ACP 0.545455 0.906667
37 ATP 0.545455 0.931507
38 DQV 0.544 0.972222
39 ADP ALF 0.54386 0.883117
40 ALF ADP 0.54386 0.883117
41 DAL AMP 0.543103 0.945205
42 APR 0.540541 0.931507
43 AQP 0.540541 0.931507
44 AR6 0.540541 0.931507
45 5FA 0.540541 0.931507
46 ADP VO4 0.53913 0.945205
47 VO4 ADP 0.53913 0.945205
48 AD9 0.535714 0.906667
49 SAP 0.535714 0.883117
50 AGS 0.535714 0.883117
51 WAQ 0.533333 0.896104
52 ABM 0.53271 0.905405
53 DLL 0.529412 0.972222
54 00A 0.529412 0.921053
55 ACQ 0.526316 0.906667
56 NJP 0.526316 0.959459
57 ANP 0.526316 0.906667
58 OAD 0.525 0.932432
59 ADX 0.522523 0.839506
60 5AL 0.521739 0.945205
61 A1R 0.521008 0.871795
62 9SN 0.520325 0.909091
63 A 0.518868 0.930556
64 AMP 0.518868 0.930556
65 50T 0.517857 0.893333
66 ATF 0.517241 0.894737
67 1ZZ 0.516393 0.851852
68 3OD 0.516393 0.932432
69 SON 0.513514 0.92
70 PRX 0.513274 0.881579
71 6YZ 0.512821 0.906667
72 SRP 0.512821 0.92
73 9X8 0.512397 0.883117
74 ADP BMA 0.512397 0.932432
75 3UK 0.512397 0.958904
76 MYR AMP 0.512195 0.851852
77 NAJ PZO 0.510949 0.909091
78 NMN 0.509434 0.875
79 A3R 0.508333 0.871795
80 B5V 0.508197 0.945946
81 AMP DBH 0.507937 0.906667
82 A22 0.504202 0.945205
83 ATP A A A 0.504 0.971831
84 B5M 0.504 0.933333
85 FA5 0.504 0.945946
86 8QN 0.5 0.945205
87 NAX 0.496183 0.886076
88 TYR AMP 0.496063 0.933333
89 PR8 0.495935 0.8625
90 AMO 0.495868 0.92
91 ADQ 0.495868 0.932432
92 4AD 0.495868 0.933333
93 PAJ 0.495868 0.873418
94 A12 0.495495 0.894737
95 AP2 0.495495 0.894737
96 AHZ 0.492308 0.851852
97 YAP 0.492063 0.933333
98 FYA 0.491935 0.918919
99 AHX 0.491803 0.884615
100 4UU 0.488372 0.933333
101 5SV 0.487603 0.8375
102 TAT 0.487179 0.894737
103 T99 0.487179 0.894737
104 APC 0.486957 0.894737
105 SRA 0.486239 0.881579
106 6V0 0.484848 0.909091
107 NAI 0.484848 0.921053
108 GTA 0.484615 0.898734
109 A A 0.483871 0.958333
110 LAD 0.483871 0.873418
111 AU1 0.482456 0.906667
112 F2R 0.481752 0.831325
113 OMR 0.481203 0.841463
114 TXE 0.481203 0.921053
115 AF3 ADP 3PG 0.481203 0.873418
116 LAQ 0.480916 0.851852
117 G3A 0.48062 0.909091
118 B5Y 0.480315 0.933333
119 NB8 0.48 0.884615
120 TXA 0.48 0.92
121 BIS 0.48 0.871795
122 ME8 0.48 0.851852
123 PTJ 0.48 0.884615
124 139 0.477941 0.886076
125 LPA AMP 0.477273 0.851852
126 AFH 0.476923 0.873418
127 AR6 AR6 0.476923 0.958333
128 G5P 0.476923 0.909091
129 ARG AMP 0.476923 0.841463
130 25L 0.47619 0.945205
131 NAJ PYZ 0.475524 0.864198
132 25A 0.47541 0.958333
133 9ZA 0.47541 0.896104
134 9ZD 0.47541 0.896104
135 DZD 0.47482 0.897436
136 TXD 0.473684 0.921053
137 4UV 0.472868 0.933333
138 TYM 0.470149 0.945946
139 RBY 0.470085 0.894737
140 ADV 0.470085 0.894737
141 4TA 0.467626 0.864198
142 48N 0.466165 0.884615
143 XAH 0.465116 0.851852
144 4UW 0.462687 0.897436
145 M24 0.461538 0.886076
146 80F 0.460993 0.853659
147 IOT 0.459854 0.821429
148 T5A 0.456522 0.853659
149 EAD 0.455782 0.886076
150 MAP 0.455285 0.883117
151 GA7 0.454545 0.894737
152 BT5 0.453901 0.821429
153 A4P 0.452555 0.833333
154 UP5 0.451852 0.933333
155 PAP 0.445378 0.917808
156 4TC 0.445255 0.909091
157 AP0 0.445255 0.884615
158 YLP 0.444444 0.831325
159 P1H 0.443709 0.864198
160 AOC 0.442478 0.810811
161 Z5A 0.439189 0.833333
162 LMS 0.4375 0.817073
163 2A5 0.436975 0.857143
164 A G 0.43662 0.921053
165 G A A A 0.43662 0.909091
166 COD 0.43662 0.802326
167 ADJ 0.435714 0.841463
168 YLB 0.434783 0.831325
169 YLC 0.434783 0.851852
170 U A G G 0.433566 0.921053
171 ATR 0.433333 0.90411
172 7MD 0.432836 0.851852
173 8X1 0.432 0.764045
174 G5A 0.429752 0.790698
175 PO4 PO4 A A A A PO4 0.429688 0.943662
176 TAD 0.42963 0.873418
177 5AS 0.42735 0.770115
178 BTX 0.426573 0.831325
179 YLA 0.425532 0.831325
180 DSZ 0.425197 0.790698
181 NCN 0.424779 0.805556
182 UPA 0.42446 0.921053
183 8PZ 0.424242 0.811765
184 VMS 0.424 0.8
185 54H 0.424 0.8
186 9K8 0.423077 0.744444
187 N0B 0.422819 0.853659
188 6AD 0.422764 0.85
189 AYB 0.422535 0.821429
190 7D3 0.422414 0.844156
191 YLY 0.421769 0.821429
192 TSB 0.420635 0.809524
193 ODP 0.41958 0.922078
194 AV2 0.419355 0.855263
195 FB0 0.419355 0.775281
196 A5A 0.419355 0.819277
197 NNR 0.419048 0.739726
198 A A A 0.418605 0.918919
199 U A 0.417808 0.946667
200 649 0.417266 0.775281
201 NMN AMP PO4 0.416667 0.933333
202 SSA 0.416 0.790698
203 P5A 0.415385 0.755556
204 LSS 0.414062 0.772727
205 A2R 0.412698 0.918919
206 52H 0.412698 0.790698
207 JB6 0.412214 0.896104
208 5N5 0.411215 0.783784
209 YSA 0.410448 0.811765
210 53H 0.409449 0.790698
211 5CA 0.409449 0.790698
212 ITT 0.408333 0.878378
213 7D4 0.408333 0.844156
214 NA7 0.407692 0.894737
215 LEU LMS 0.407692 0.784091
216 5CD 0.407407 0.794521
217 0WD 0.406897 0.909091
218 A3P 0.40678 0.930556
219 HFD 0.406504 0.883117
220 AVV 0.40625 0.860759
221 RAB 0.40566 0.808219
222 XYA 0.40566 0.808219
223 ADN 0.40566 0.808219
224 FDA 0.405063 0.823529
225 GSU 0.40458 0.790698
226 7MC 0.404255 0.831325
227 NSS 0.403101 0.811765
228 6FA 0.402516 0.853659
229 PPS 0.4 0.817073
230 NVA LMS 0.4 0.784091
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: 74
This union binding pocket(no: 1) in the query (biounit: 1mi3.bio1) has 65 residues
No: Leader PDB Ligand Sequence Similarity
1 1TLG GAL None
2 3VPD CIT 1.06762
3 5NV9 SLB 1.24224
4 5E70 RCD 1.5528
5 5LV1 78T 2.14286
6 3R4Z GLA 2.17391
7 2WZF BGC 2.48447
8 2J5V PCA 2.48447
9 2Z48 NGA 2.48447
10 4H4D 10E 2.48447
11 2EB5 OXL 2.62172
12 1VKF CIT 2.65957
13 5A96 GTP 3.21285
14 3RS8 ALA TRP LEU PHE GLU ALA 3.41615
15 3BOF HCS 3.41615
16 5WKC PXD 3.41615
17 3HQP FDP 3.72671
18 3K5I AIR 3.72671
19 4COL DTP 3.72671
20 1GPM AMP 4.03727
21 5Z20 OXM 4.03727
22 2AWN ADP 4.03727
23 1FP6 ADP 4.15225
24 3MMH SME 4.19162
25 6I6X TLA 4.34783
26 6EP7 GSH 4.54545
27 6BND OPE 5.2795
28 5OCG 9R5 5.29101
29 4G86 BNT 5.6338
30 1DCP HBI 5.76923
31 5ECP GSH 5.8296
32 5ECS GSH 5.8296
33 3K3G MMU 5.90062
34 3CF6 SP1 5.90062
35 5LOL GSH 6.04651
36 1T5C ADP 6.30372
37 6CFC BLG 6.52174
38 3KIF GDL 6.60377
39 6BR7 BEF 6.76692
40 4U60 SIA 6.78571
41 4K79 GAL A2G 6.81818
42 6G5Q EMZ 6.8323
43 4ONT SIA GAL BGC 6.97674
44 4CU7 GIF 7.14286
45 1Z0N BCD 7.29167
46 1OYJ GSH 7.35931
47 5FJJ MAN 7.45342
48 5Z49 RUB 7.53138
49 4DE3 DN8 7.60456
50 5H9O GLC 7.95455
51 3QPB R1P 8.15603
52 4UP4 GAL NAG 8.38509
53 4UFH GIF 8.38509
54 3WD6 GSH 8.98438
55 4J51 N75 9.31677
56 2C91 NAP 9.62733
57 2C91 TLA 9.62733
58 1GVE NAP 9.93789
59 2BP1 NDP 9.93789
60 1GVE CIT 9.93789
61 5Z21 OXM 12.4224
62 1RZM E4P 12.7329
63 3W9F I3P 13.4615
64 2FCR FMN 15.6069
65 2HJ4 PNZ 19.2593
66 1PZ1 NAP 22.9814
67 1YNQ NDP 25.552
68 4JTA NAP 26.7081
69 3EAU NDP 26.7081
70 3EAU PDN 26.7081
71 1EXB NDP 26.7081
72 5T79 NDP 31.3665
73 1LQA NDP 31.677
74 1PZ0 NAP 40.0641
Pocket No.: 2; Query (leader) PDB : 1MI3; Ligand: NAD; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 1mi3.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 5MB4 NAG 1.86335
2 1DFO FFO 2.17391
3 4J25 OGA 2.62009
4 1M26 GAL A2G 3.00752
5 4IF4 BEF 3.36538
6 2A9G ARG 3.41615
7 1RRC ADP 3.65448
8 5LY2 OGA 4.03727
9 2WZE XYP XYP XYP 4.65839
10 2OO0 PLP 4.65839
11 5L2R MLA 4.65839
12 4N14 WR7 5.09554
13 3MKK GLC BGC 5.90062
14 5LNE A2G GAL 7.92683
15 5TVM PUT 8.69565
16 3ZOA ACR 9.93789
17 2WPB ZZI 12.1711
18 3SJK LYS PRO VAL LEU ARG THR ALA 14.7368
19 2ZQO NGA 21.5385
20 5C2N NAG 39.5833
Pocket No.: 3; Query (leader) PDB : 1MI3; Ligand: NAD; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 1mi3.bio3) has 65 residues
No: Leader PDB Ligand Sequence Similarity
1 6ACS CIT 5.03876
2 4TVD BGC 7.14286
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: 22
This union binding pocket(no: 5) in the query (biounit: 1mi3.bio3) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 3W25 XYP XYP 2.17391
2 4GAH 0ET 2.39234
3 4K6B GLU 3.10559
4 1ONI BEZ 3.62319
5 1IXI 2HP 3.73832
6 4UYG 73B 3.82166
7 3LEK BCW 3.92157
8 3KO0 TFP 3.9604
9 4XWM CBI 4.03727
10 3I9U DTU 4.56274
11 3ZOK GLY 4.96894
12 1A99 PUT 4.96894
13 6EWZ APC 5.06329
14 4G7A AZM 5.24194
15 4ARE FLC 5.2795
16 3K0T BGC 6.29371
17 2W5F XYP XYP XYP 8.38509
18 5BOE PEP 8.38509
19 5TVF PUT 8.69565
20 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 10.4603
21 5F1H 5U6 11.3821
22 4YEF 4CQ 13.4831
Pocket No.: 6; Query (leader) PDB : 1MI3; Ligand: NAD; Similar sites found with APoc: 2
This union binding pocket(no: 6) in the query (biounit: 1mi3.bio3) has 64 residues
No: Leader PDB Ligand Sequence Similarity
1 4B2D SER 3.72671
2 4C01 QY9 17.7019
Pocket No.: 7; Query (leader) PDB : 1MI3; Ligand: NAD; Similar sites found with APoc: 5
This union binding pocket(no: 7) in the query (biounit: 1mi3.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 2.48447
2 2CIX CEJ 5.01672
3 1TLC F89 5.28302
4 4PX9 ADP 5.82192
5 2UYN 2KT 14.7287
Pocket No.: 8; Query (leader) PDB : 1MI3; Ligand: NAD; Similar sites found with APoc: 20
This union binding pocket(no: 8) in the query (biounit: 1mi3.bio2) has 64 residues
No: Leader PDB Ligand Sequence Similarity
1 2RG0 CBI 1.86335
2 1JU4 BEZ 2.17391
3 3VOZ 04A 2.22222
4 1Q8S MAN MMA 2.77778
5 2PHX MAN MAN 2.77778
6 1Q8Q MAN MMA 2.77778
7 2ALG DAO 3.26087
8 1ZPD CIT 3.72671
9 3E3U NVC 4.06091
10 2CFC KPC 4.4
11 2PCU ASP 4.91803
12 1FNZ A2G 5.06329
13 3EJ0 11X 8.16327
14 3VM7 GLC 9.00621
15 6F90 MVL 9.31677
16 3TW1 AHN 9.70464
17 1XVB BBX 10
18 1QH9 LAC 12.069
19 4CCK OGA 12.1118
20 2XUM OGA 12.4224
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