Receptor
PDB id Resolution Class Description Source Keywords
1M9H 2 Å EC: 1.1.1.- CORYNEBACTERIUM 2,5-DKGR A AND PHE 22 REPLACED WITH TYR (F22 232 REPLACED WITH GLY (K232G), ARG 238 REPLACED WITH HIS (RA LA 272 REPLACED WITH GLY (A272G)IN PRESENCE OF NADH COFACT CORYNEBACTERIUM SP. TIM-BARREL OXIDOREDUCTASE
Ref.: STRUCTURAL ALTERATION OF COFACTOR SPECIFICITY IN CORYNEBACTERIUM 2,5-DIKETO-D-GLUCONIC ACID REDUCTAS PROTEIN SCI. V. 13 504 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD A:300;
Valid;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
SO4 A:301;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1M9H 2 Å EC: 1.1.1.- CORYNEBACTERIUM 2,5-DKGR A AND PHE 22 REPLACED WITH TYR (F22 232 REPLACED WITH GLY (K232G), ARG 238 REPLACED WITH HIS (RA LA 272 REPLACED WITH GLY (A272G)IN PRESENCE OF NADH COFACT CORYNEBACTERIUM SP. TIM-BARREL OXIDOREDUCTASE
Ref.: STRUCTURAL ALTERATION OF COFACTOR SPECIFICITY IN CORYNEBACTERIUM 2,5-DIKETO-D-GLUCONIC ACID REDUCTAS PROTEIN SCI. V. 13 504 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 1M9H - NAD C21 H27 N7 O14 P2 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: NAD; Similar ligands found: 220
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NAD IBO 0.845455 0.933333
3 NHD 0.821429 0.972222
4 NAP 0.811966 0.986111
5 NAJ PYZ 0.803419 0.910256
6 NFD 0.791304 0.946667
7 NXX 0.765766 0.972603
8 DND 0.765766 0.972603
9 ZID 0.737705 0.986111
10 NAQ 0.729508 0.934211
11 NAE 0.721311 0.959459
12 NA0 0.712 0.972603
13 TAP 0.704 0.921053
14 AMP NAD 0.696 0.945946
15 NDE 0.689922 0.972603
16 NAJ 0.683333 0.972222
17 NDC 0.679389 0.934211
18 NDO 0.674603 0.958904
19 N01 0.656 0.972222
20 CNA 0.642276 0.972603
21 NBP 0.621212 0.922078
22 NAD BBN 0.609929 0.876543
23 8ID 0.609756 0.922078
24 NAD CJ3 0.601399 0.845238
25 ADP MG 0.579439 0.918919
26 A2D 0.576923 0.958333
27 ADP 0.575472 0.931507
28 NGD 0.574803 0.922078
29 BEF ADP 0.574074 0.894737
30 ADP BEF 0.574074 0.894737
31 BA3 0.566038 0.958333
32 NAD NDT 0.565789 0.755319
33 M33 0.564815 0.918919
34 ADP PO3 0.563636 0.957747
35 B4P 0.560748 0.958333
36 AP5 0.560748 0.958333
37 ATP MG 0.558559 0.918919
38 AN2 0.555556 0.918919
39 GAP 0.553571 0.932432
40 OOB 0.551724 0.972222
41 CA0 0.550459 0.932432
42 ATP 0.545455 0.931507
43 ACP 0.545455 0.906667
44 NAD TDB 0.544872 0.70297
45 ADP ALF 0.54386 0.883117
46 ALF ADP 0.54386 0.883117
47 5FA 0.540541 0.931507
48 AQP 0.540541 0.931507
49 APR 0.540541 0.931507
50 AR6 0.540541 0.931507
51 ANP MG 0.53913 0.907895
52 VO4 ADP 0.53913 0.945205
53 ADP VO4 0.53913 0.945205
54 AGS 0.535714 0.883117
55 SAP 0.535714 0.883117
56 AD9 0.535714 0.906667
57 WAQ 0.533333 0.896104
58 ABM 0.53271 0.905405
59 00A 0.529412 0.921053
60 DLL 0.529412 0.972222
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 ACQ 0.526316 0.906667
64 OAD 0.525 0.932432
65 AMP MG 0.523364 0.905405
66 ADX 0.522523 0.839506
67 5AL 0.521739 0.945205
68 A1R 0.521008 0.871795
69 9SN 0.520325 0.909091
70 AMP 0.518868 0.930556
71 A 0.518868 0.930556
72 50T 0.517857 0.893333
73 ATF 0.517241 0.894737
74 DAL AMP 0.516949 0.945205
75 3OD 0.516393 0.932432
76 1ZZ 0.516393 0.851852
77 SON 0.513514 0.92
78 PRX 0.513274 0.881579
79 SRP 0.512821 0.92
80 ADP BMA 0.512397 0.932432
81 3UK 0.512397 0.958904
82 MYR AMP 0.512195 0.851852
83 NAJ PZO 0.510949 0.909091
84 NMN 0.509434 0.875
85 AMP DBH 0.507937 0.906667
86 A22 0.504202 0.945205
87 FA5 0.504 0.945946
88 ATP A A A 0.504 0.971831
89 TYR AMP 0.5 0.945946
90 8QN 0.5 0.945205
91 NAX 0.496183 0.886076
92 PR8 0.495935 0.8625
93 PAJ 0.495868 0.873418
94 4AD 0.495868 0.933333
95 AMO 0.495868 0.92
96 ADQ 0.495868 0.932432
97 A12 0.495495 0.894737
98 AP2 0.495495 0.894737
99 ALF ADP 3PG 0.492424 0.873418
100 LA8 ALF 3PG 0.492424 0.873418
101 AHZ 0.492308 0.851852
102 YAP 0.492063 0.933333
103 FYA 0.491935 0.918919
104 AHX 0.491803 0.884615
105 4UU 0.488372 0.933333
106 5SV 0.487603 0.8375
107 TAT 0.487179 0.894737
108 APC 0.486957 0.894737
109 SRA 0.486239 0.881579
110 NAI 0.484848 0.921053
111 6V0 0.484848 0.909091
112 GTA 0.484615 0.898734
113 A A 0.483871 0.958333
114 LAD 0.483871 0.873418
115 AU1 0.482456 0.906667
116 TXE 0.481203 0.921053
117 AF3 ADP 3PG 0.481203 0.873418
118 OMR 0.481203 0.841463
119 LAQ 0.480916 0.851852
120 G3A 0.48062 0.909091
121 TXA 0.48 0.92
122 NB8 0.48 0.884615
123 ME8 0.48 0.851852
124 BIS 0.48 0.871795
125 PTJ 0.48 0.884615
126 139 0.477941 0.886076
127 LPA AMP 0.477273 0.851852
128 AR6 AR6 0.476923 0.958333
129 G5P 0.476923 0.909091
130 AFH 0.476923 0.873418
131 25L 0.47619 0.945205
132 25A 0.47541 0.958333
133 DZD 0.47482 0.897436
134 TXD 0.473684 0.921053
135 4UV 0.472868 0.933333
136 TYM 0.470149 0.945946
137 ADV 0.470085 0.894737
138 RBY 0.470085 0.894737
139 ARG AMP 0.469697 0.841463
140 4TA 0.467626 0.864198
141 48N 0.466165 0.884615
142 XAH 0.465116 0.851852
143 4UW 0.462687 0.897436
144 M24 0.461538 0.886076
145 IOT 0.459854 0.821429
146 T5A 0.456522 0.853659
147 EAD 0.455782 0.886076
148 MAP 0.455285 0.883117
149 BT5 0.453901 0.821429
150 A4P 0.452555 0.833333
151 UP5 0.451852 0.933333
152 PAP 0.445378 0.917808
153 AP0 0.445255 0.884615
154 4TC 0.445255 0.909091
155 YLP 0.444444 0.831325
156 P1H 0.443709 0.864198
157 AOC 0.442478 0.810811
158 Z5A 0.439189 0.833333
159 2A5 0.436975 0.857143
160 G A A A 0.43662 0.909091
161 COD 0.43662 0.802326
162 ADJ 0.435714 0.841463
163 YLC 0.434783 0.851852
164 YLB 0.434783 0.831325
165 U A G G 0.433566 0.921053
166 ATR 0.433333 0.90411
167 7MD 0.432836 0.851852
168 G5A 0.429752 0.790698
169 PO4 PO4 A A A A PO4 0.429688 0.943662
170 TAD 0.42963 0.873418
171 5AS 0.42735 0.770115
172 BTX 0.426573 0.831325
173 YLA 0.425532 0.831325
174 DSZ 0.425197 0.790698
175 NCN 0.424779 0.805556
176 UPA 0.42446 0.921053
177 VMS 0.424 0.8
178 54H 0.424 0.8
179 N0B 0.422819 0.853659
180 6AD 0.422764 0.85
181 AYB 0.422535 0.821429
182 7D3 0.422414 0.844156
183 YLY 0.421769 0.821429
184 TSB 0.420635 0.809524
185 ODP 0.41958 0.922078
186 AV2 0.419355 0.855263
187 FB0 0.419355 0.775281
188 A5A 0.419355 0.819277
189 NNR 0.419048 0.739726
190 A A A 0.418605 0.918919
191 LEU LMS 0.418605 0.793103
192 649 0.417266 0.775281
193 NMN AMP PO4 0.416667 0.933333
194 SSA 0.416 0.790698
195 P5A 0.415385 0.755556
196 LSS 0.414062 0.772727
197 A2R 0.412698 0.918919
198 52H 0.412698 0.790698
199 JB6 0.412214 0.896104
200 5N5 0.411215 0.783784
201 YSA 0.410448 0.811765
202 5CA 0.409449 0.790698
203 53H 0.409449 0.790698
204 ITT 0.408333 0.878378
205 7D4 0.408333 0.844156
206 NA7 0.407692 0.894737
207 5CD 0.407407 0.794521
208 0WD 0.406897 0.909091
209 A3P 0.40678 0.930556
210 AVV 0.40625 0.860759
211 RAB 0.40566 0.808219
212 ADN 0.40566 0.808219
213 XYA 0.40566 0.808219
214 FDA 0.405063 0.823529
215 GSU 0.40458 0.790698
216 7MC 0.404255 0.831325
217 NSS 0.403101 0.811765
218 6FA 0.402516 0.853659
219 NVA LMS 0.4 0.793103
220 PPS 0.4 0.817073
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1M9H; Ligand: NAD; Similar sites found: 85
This union binding pocket(no: 1) in the query (biounit: 1m9h.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OAA OAA 0.0009979 0.41253 None
2 3D3W NAP 0.000798 0.40109 1.63934
3 3S9K CIT 0.01046 0.46195 1.69492
4 1RM0 NAI 0.001123 0.4129 1.79856
5 2YVF NAD 0.003488 0.40836 1.79856
6 2YVF FAD 0.003973 0.40578 1.79856
7 1M5B BN1 0.004387 0.40219 1.90114
8 3SHR CMP 0.001213 0.4421 2.15827
9 1QF5 GDP 0.0008654 0.41842 2.15827
10 1QF5 RPL 0.0008654 0.41842 2.15827
11 1LVL FAD 0.001038 0.41199 2.15827
12 4CS4 AXZ 0.0004312 0.42402 2.18978
13 4CS4 ANP 0.0002805 0.42284 2.18978
14 3CIP ATP 0.002239 0.40047 2.34375
15 3NYQ AMP 0.0005988 0.4076 2.51799
16 1KY8 NAP 0.01098 0.40484 2.51799
17 3RO7 TDR 0.0006001 0.40021 2.51799
18 1G8S MET 0.006768 0.43213 2.6087
19 1REO FAD 0.0009425 0.40901 2.8777
20 1RHC F42 ACN 0.000434 0.40745 2.8777
21 2BGM NAJ 0.004714 0.40116 2.8777
22 2F2U M77 0.003346 0.42418 3.23741
23 4PVV HO4 0.0008888 0.40865 3.23741
24 1UXG FUM 0.001088 0.40595 3.23741
25 1UXG NAD 0.001088 0.40595 3.23741
26 1LTH NAD 0.0002429 0.44527 3.59712
27 1SB8 UD2 0.001094 0.41875 3.59712
28 1SAY PYR 0.01875 0.40498 3.59712
29 1GV0 NAD 0.0006343 0.40259 3.59712
30 2Q1W NAD 0.0002509 0.4175 3.6036
31 1P72 ADP 0.0001492 0.4227 3.89222
32 1FIQ SAL 0.0001676 0.42272 3.95683
33 1UDB NAD 0.000892 0.42075 3.95683
34 1UDB UFG 0.000892 0.42075 3.95683
35 1GR0 NAD 0.006702 0.40509 3.95683
36 1FIQ MTE 0.0006702 0.40188 3.95683
37 1Q0H NDP 0.001529 0.41051 4.18719
38 2J8Z NAP 0.0001497 0.41945 4.31655
39 4PNI KQQ 0.0005394 0.41163 4.31655
40 4W6Z 8ID 0.0009082 0.40599 4.31655
41 1Z45 NAD 0.0005771 0.4038 4.31655
42 2B4Q NAP 0.0004819 0.40611 4.34783
43 1CX9 NHP 0.003493 0.41712 4.47761
44 3OND NAD 0.0006079 0.42333 4.67626
45 3OND ADN 0.0006079 0.42333 4.67626
46 1RP0 AHZ 0.003247 0.4134 5.03597
47 1PL6 572 0.0009573 0.40147 5.03597
48 3A2Y TS5 0.002315 0.41284 5.07614
49 2QIA U20 0.003511 0.40268 5.34351
50 1R6D NAD 0.001961 0.41133 5.39568
51 4OYA 1VE 0.006883 0.41478 6.11511
52 1RM4 NDP 0.005552 0.40025 6.11511
53 1H82 FAD 0.001112 0.42182 6.47482
54 1H82 GZZ 0.001673 0.41827 6.47482
55 2RGH FAD 0.00106 0.40854 6.47482
56 1RYI GOA 0.0001686 0.43687 6.83453
57 1VDC FAD 0.001672 0.40926 7.19424
58 1I2B USQ 0.002664 0.40778 7.55396
59 1I2B UPG 0.002664 0.40778 7.55396
60 1I2B NAD 0.002664 0.40778 7.55396
61 2Q2V NAD 0.0008511 0.40301 7.91367
62 3FC4 EDO 0.007141 0.4141 8.63309
63 1K97 ASP 0.01057 0.40151 8.63309
64 1K97 CIR 0.01057 0.40151 8.63309
65 1YBH FAD 0.006155 0.41176 9.35252
66 1UJ2 ADP 0.0003413 0.40135 9.52381
67 1E7S NAP 0.0001224 0.42681 9.71223
68 4HA6 FAD 0.001262 0.40931 10.0719
69 2GJ3 FAD 0.00916 0.40155 10.8333
70 1R37 NAD 0.0008769 0.40393 12.5899
71 3EAU NDP 0.000000000035 0.69315 13.3094
72 3EAU PDN 0.00000001044 0.63277 13.3094
73 4JTA NAP 0.000000003817 0.64379 14.0288
74 1EXB NDP 0.00000000739 0.63247 14.0288
75 2GYI HYA 0.003936 0.40797 14.0288
76 1TDF FAD 0.0007251 0.41992 15.1079
77 1TDF NAP 0.003047 0.4156 15.1079
78 1PEA ACM 0.0002176 0.51934 17.9856
79 1GVE NAP 0.00000005133 0.59927 21.5827
80 1PZ1 NAP 0.00000003463 0.58901 26.9784
81 2C91 NAP 0.00000003837 0.60629 29.1367
82 2BP1 NDP 0.00000003714 0.60685 29.4964
83 1YNQ NDP 0.00000001615 0.60211 33.813
84 1PZ0 NAP 0.0000001528 0.52538 43.5252
85 1LQA NDP 0.000000001252 0.66517 43.8849
Pocket No.: 2; Query (leader) PDB : 1M9H; Ligand: NAD; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 1m9h.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5A5W GUO 0.002628 0.4204 3.55731
2 5T79 NDP 0.0000000001447 0.68643 16.9065
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