Receptor
PDB id Resolution Class Description Source Keywords
6VS8 1.83 Å EC: 1.5.1.3 MYCOBACTERIUM TUBERCULOSIS DIHYDROFOLATE REDUCTASE IN COMPLE ETHYL 2-METHYL THIAZOLE-4-CARBOXYLATE(FRAGMENT 3) MYCOBACTERIUM TUBERCULOSIS FOLATE PATHWAY BIOSYNTHETIC PROTEIN
Ref.: USING A FRAGMENT-BASED APPROACH TO IDENTIFY ALTERNA CHEMICAL SCAFFOLDS TARGETING DIHYDROFOLATE REDUCTAS FROMMYCOBACTERIUM TUBERCULOSIS. ACS INFECT DIS. V. 6 2192 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:206;
B:207;
A:205;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
PO4 B:203;
A:203;
B:204;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
94.971 O4 P [O-]P...
RJY A:204;
B:205;
 Valid;
Valid;
 none;
none;
 submit data
171.217 C7 H9 N O2 S CCOC(...
CO A:201;
B:201;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
58.933 Co [Co+2...
NAP A:202;
B:202;
 Valid;
Valid;
 none;
none;
 submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
SOF B:208;
 Invalid;
 none;
 submit data
407.548 C25 H33 N3 O2 CCN1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CIG 1.9 Å EC: 1.5.1.3 DIHYDROFOLATE REDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS INHI THE ACYCLIC 4R ISOMER OF INH-NADP A DERIVATIVE OF THE PRODRI SONIAZID. MYCOBACTERIUM TUBERCULOSIS NADP ISONIAZID REDUCTASE INHIBITOR BISUBSTRATE TUBERCULOXIDOREDUCTASE ONE-CARBON METABOLISM
Ref.: MYCOBACTERIUM TUBERCULOSIS DIHYDROFOLATE REDUCTASE TARGET FOR ISONIAZID NAT.STRUCT.MOL.BIOL. V. 13 408 2006
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 6VSF Kd = 2.7 mM RKY C13 H14 O5 c1cc2c(cc1....
2 6VS6 - RKV C9 H8 N2 O3 Cn1c(cc(n1....
3 6NNE Kd = 2.2 uM KUP C13 H16 N4 O2 COc1ccc(cc....
4 6VV7 Kd = 34 uM RPM C22 H21 N3 O3 Cc1ccc2c(c....
5 6VS9 Kd = 3.2 mM RK4 C13 H17 N O2 c1cc(cc(c1....
6 6NNH - 1CY C11 H14 Cl N5 CC1(N=C(N=....
7 6VVB Kd = 0.095 mM RQ4 C17 H11 F3 N2 O2 S Cc1c(cc(c(....
8 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
9 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 6VSE Kd = 0.5 mM 4RG C14 H12 O3 c1ccc(cc1)....
11 6NND - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
12 6NNI - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
14 6VS5 Kd = 641 uM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
15 6VSG - X0V C7 H7 F3 N2 c1cc(c(cc1....
16 6VS8 - RJY C7 H9 N O2 S CCOC(=O)c1....
17 6NNC - LYA C20 H21 N5 O6 c1cc(ccc1C....
18 6VSD Kd = 0.75 mM JBB C12 H10 O2 S2 c1cc(cc(c1....
19 6VV6 Kd = 192 uM RPJ C21 H18 F N3 O3 c1ccc2c(c1....
20 1DF7 Ki = 11 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
21 5JA3 ic50 = 173 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
22 1DG7 Ki = 187 nM WRB C14 H20 Br N5 O2 CC1(N=C(N=....
23 6VV9 - RQ1 C22 H21 N3 O3 c1ccc(cc1)....
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 6VSF Kd = 2.7 mM RKY C13 H14 O5 c1cc2c(cc1....
2 6VS6 - RKV C9 H8 N2 O3 Cn1c(cc(n1....
3 6NNE Kd = 2.2 uM KUP C13 H16 N4 O2 COc1ccc(cc....
4 6VV7 Kd = 34 uM RPM C22 H21 N3 O3 Cc1ccc2c(c....
5 6VS9 Kd = 3.2 mM RK4 C13 H17 N O2 c1cc(cc(c1....
6 6NNH - 1CY C11 H14 Cl N5 CC1(N=C(N=....
7 6VVB Kd = 0.095 mM RQ4 C17 H11 F3 N2 O2 S Cc1c(cc(c(....
8 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
9 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 6VSE Kd = 0.5 mM 4RG C14 H12 O3 c1ccc(cc1)....
11 6NND - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
12 6NNI - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
14 6VS5 Kd = 641 uM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
15 6VSG - X0V C7 H7 F3 N2 c1cc(c(cc1....
16 6VS8 - RJY C7 H9 N O2 S CCOC(=O)c1....
17 6NNC - LYA C20 H21 N5 O6 c1cc(ccc1C....
18 6VSD Kd = 0.75 mM JBB C12 H10 O2 S2 c1cc(cc(c1....
19 6VV6 Kd = 192 uM RPJ C21 H18 F N3 O3 c1ccc2c(c1....
20 1DF7 Ki = 11 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
21 5JA3 ic50 = 173 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
22 1DG7 Ki = 187 nM WRB C14 H20 Br N5 O2 CC1(N=C(N=....
23 6VV9 - RQ1 C22 H21 N3 O3 c1ccc(cc1)....
24 4KL9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
25 4KNE Kd = 1.26 uM 1CY C11 H14 Cl N5 CC1(N=C(N=....
26 4KM2 Kd = 1.43 uM TOP C14 H18 N4 O3 COc1cc(cc(....
27 4KLX - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
28 4KM0 Kd = 0.91 uM CP6 C12 H13 Cl N4 CCc1c(c(nc....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 6VSF Kd = 2.7 mM RKY C13 H14 O5 c1cc2c(cc1....
2 6VS6 - RKV C9 H8 N2 O3 Cn1c(cc(n1....
3 6NNE Kd = 2.2 uM KUP C13 H16 N4 O2 COc1ccc(cc....
4 6VV7 Kd = 34 uM RPM C22 H21 N3 O3 Cc1ccc2c(c....
5 6VS9 Kd = 3.2 mM RK4 C13 H17 N O2 c1cc(cc(c1....
6 6NNH - 1CY C11 H14 Cl N5 CC1(N=C(N=....
7 6VVB Kd = 0.095 mM RQ4 C17 H11 F3 N2 O2 S Cc1c(cc(c(....
8 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
9 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 6VSE Kd = 0.5 mM 4RG C14 H12 O3 c1ccc(cc1)....
11 6NND - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
12 6NNI - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
14 6VS5 Kd = 641 uM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
15 6VSG - X0V C7 H7 F3 N2 c1cc(c(cc1....
16 6VS8 - RJY C7 H9 N O2 S CCOC(=O)c1....
17 6NNC - LYA C20 H21 N5 O6 c1cc(ccc1C....
18 6VSD Kd = 0.75 mM JBB C12 H10 O2 S2 c1cc(cc(c1....
19 6VV6 Kd = 192 uM RPJ C21 H18 F N3 O3 c1ccc2c(c1....
20 1DF7 Ki = 11 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
21 5JA3 ic50 = 173 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
22 1DG7 Ki = 187 nM WRB C14 H20 Br N5 O2 CC1(N=C(N=....
23 6VV9 - RQ1 C22 H21 N3 O3 c1ccc(cc1)....
24 4KL9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
25 4KNE Kd = 1.26 uM 1CY C11 H14 Cl N5 CC1(N=C(N=....
26 4KM2 Kd = 1.43 uM TOP C14 H18 N4 O3 COc1cc(cc(....
27 4KLX - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
28 4KM0 Kd = 0.91 uM CP6 C12 H13 Cl N4 CCc1c(c(nc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RJY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 RJY 1 1
Ligand no: 2; Ligand: NAP; Similar ligands found: 140
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 NAD IBO 0.716667 0.972222
8 NAD TDB 0.716667 0.972222
9 A3D 0.712 0.972603
10 NBP 0.707692 0.935065
11 NHD 0.68254 0.958904
12 NJP 0.661417 0.972973
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 AMP NAD 0.606061 0.958904
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 NAJ 0.567164 0.986111
23 A2R 0.563025 0.932432
24 NDC 0.561644 0.922078
25 NA7 0.552846 0.907895
26 ODP 0.551471 0.935065
27 A2P 0.539823 0.930556
28 8ID 0.537313 0.910256
29 NAD BBN 0.525974 0.865854
30 NPW 0.525547 0.8875
31 NZQ 0.521739 0.910256
32 CNA 0.521739 0.959459
33 NAD CJ3 0.519231 0.835294
34 NDP 0.514493 0.922078
35 PO4 PO4 A A A A PO4 0.503937 0.930556
36 1DG 0.503401 0.922078
37 DG1 0.503401 0.922078
38 TXP 0.5 0.922078
39 NMN AMP PO4 0.492958 0.921053
40 XNP 0.492958 0.875
41 25L 0.492308 0.958904
42 25A 0.492063 0.972222
43 NAD NDT 0.490909 0.747368
44 NMN 0.486726 0.888889
45 NGD 0.485714 0.935065
46 9JJ 0.481707 0.8875
47 2AM 0.477876 0.891892
48 NDP DTT 0.461538 0.843373
49 ADP 0.458333 0.945205
50 ADP MG 0.454545 0.944444
51 ADP BEF 0.454545 0.944444
52 A7R 0.452555 0.846154
53 PAP 0.451613 0.931507
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 7L1 0.441558 0.777778
57 ADP PO3 0.44 0.944444
58 AGS 0.44 0.896104
59 ATP MG 0.44 0.944444
60 M33 0.439024 0.906667
61 AR6 AR6 0.438849 0.945205
62 BA3 0.438017 0.945205
63 VO4 ADP 0.4375 0.945946
64 BEF ADP 0.436508 0.918919
65 OAD 0.43609 0.92
66 ADP BMA 0.43609 0.92
67 DQV 0.435714 0.958904
68 HEJ 0.435484 0.945205
69 ATP 0.435484 0.945205
70 OOB 0.435115 0.958904
71 AP5 0.434426 0.945205
72 B4P 0.434426 0.945205
73 GAP 0.433071 0.92
74 0WD 0.432432 0.922078
75 5FA 0.432 0.945205
76 2A5 0.432 0.87013
77 AQP 0.432 0.945205
78 AT4 0.430894 0.907895
79 HQG 0.430769 0.932432
80 00A 0.428571 0.909091
81 8LQ 0.427481 0.907895
82 DAL AMP 0.427481 0.932432
83 CA0 0.427419 0.92
84 ANP MG 0.426357 0.932432
85 ALF ADP 0.426357 0.871795
86 9X8 0.425373 0.871795
87 KG4 0.424 0.92
88 ACP 0.424 0.92
89 NAJ PZO 0.423841 0.897436
90 9SN 0.423358 0.897436
91 WAQ 0.422222 0.884615
92 ACQ 0.421875 0.92
93 V3L 0.421875 0.945205
94 ADQ 0.421053 0.92
95 AR6 0.420635 0.918919
96 APR 0.420635 0.918919
97 ATP A 0.42029 0.958333
98 ATP A A A 0.42029 0.958333
99 CO7 0.419753 0.786517
100 3OD 0.419118 0.92
101 1ZZ 0.419118 0.841463
102 DLL 0.41791 0.958904
103 AD9 0.417323 0.92
104 OVE 0.416667 0.857143
105 NAX 0.416667 0.875
106 QA7 0.416667 0.896104
107 MYR AMP 0.416058 0.841463
108 AV2 0.415385 0.868421
109 A3P 0.414634 0.944444
110 NNR 0.414414 0.72973
111 ALF ADP 3PG 0.413793 0.8625
112 OMR 0.413793 0.831325
113 6YZ 0.412214 0.92
114 ANP 0.410853 0.92
115 A1R 0.410448 0.860759
116 45A 0.409836 0.893333
117 ABM 0.409836 0.893333
118 AMP 0.408333 0.944444
119 A 0.408333 0.944444
120 SON 0.408 0.933333
121 PPS 0.407692 0.829268
122 8LE 0.407692 0.896104
123 5AL 0.407692 0.932432
124 NAI 0.406897 0.909091
125 7D3 0.406504 0.857143
126 AMP MG 0.404959 0.930556
127 ADX 0.404762 0.829268
128 ATF 0.40458 0.907895
129 3UK 0.404412 0.945946
130 AMP DBH 0.404255 0.894737
131 139 0.402685 0.875
132 50T 0.401575 0.906667
133 8LH 0.401515 0.907895
134 SRP 0.401515 0.907895
135 B5V 0.40146 0.933333
136 3AM 0.4 0.90411
137 B5M 0.4 0.921053
138 A3R 0.4 0.860759
139 KMQ 0.4 0.883117
140 FA5 0.4 0.933333
Similar Ligands (3D)
Ligand no: 1; Ligand: RJY; Similar ligands found: 546
No: Ligand Similarity coefficient
1 9R5 0.9564
2 PKU 0.9558
3 ISZ 0.9512
4 45L 0.9479
5 069 0.9474
6 173 0.9473
7 J9T 0.9472
8 BHO 0.9471
9 NIZ 0.9467
10 BNF 0.9441
11 SRO 0.9424
12 MXN 0.9410
13 I1E 0.9407
14 CFI 0.9388
15 GOJ 0.9385
16 FBM 0.9383
17 FBJ 0.9364
18 J9N 0.9362
19 FEH 0.9350
20 1L5 0.9344
21 HSO 0.9338
22 2BG 0.9335
23 0LH 0.9329
24 XBT 0.9329
25 HIS 0.9317
26 N2I 0.9314
27 BZ3 0.9308
28 F9P 0.9296
29 ACA 0.9290
30 SMN 0.9284
31 268 0.9270
32 FBB 0.9269
33 GJZ 0.9268
34 PHE 0.9267
35 LNR 0.9259
36 E35 0.9248
37 HA5 0.9246
38 54D 0.9245
39 B09 0.9237
40 8ZE 0.9237
41 258 0.9235
42 4VY 0.9233
43 L5V 0.9232
44 269 0.9231
45 TPA 0.9231
46 GLU 0.9226
47 HQJ 0.9226
48 NF3 0.9223
49 AKG 0.9221
50 ZBT 0.9219
51 A29 0.9218
52 MR1 0.9216
53 K2T 0.9215
54 EDR 0.9211
55 RNS 0.9209
56 NYL 0.9207
57 OGA 0.9201
58 5GU 0.9200
59 5OB 0.9197
60 2HG 0.9197
61 HL4 0.9197
62 TZL 0.9195
63 SAF 0.9189
64 LDP 0.9186
65 GLY GLY 0.9184
66 TSS 0.9181
67 FUD 0.9179
68 PRA 0.9179
69 OHJ 0.9179
70 A09 0.9176
71 TGX 0.9175
72 R2P 0.9173
73 GLN 0.9170
74 KJU 0.9169
75 RMN 0.9167
76 AG2 0.9166
77 OTR 0.9166
78 XCZ 0.9162
79 HFA 0.9162
80 H42 0.9157
81 M6W 0.9156
82 XRG 0.9156
83 RM1 0.9152
84 PZI 0.9152
85 HCI 0.9149
86 263 0.9149
87 JB5 0.9148
88 HHH 0.9144
89 3DO 0.9139
90 N4B 0.9137
91 V55 0.9136
92 GLY ALA 0.9132
93 4FS 0.9125
94 DE5 0.9123
95 SD4 0.9122
96 ES5 0.9119
97 7BC 0.9114
98 K6V 0.9113
99 OCH 0.9113
100 46P 0.9112
101 0W8 0.9108
102 P80 0.9105
103 PEL 0.9104
104 ALE 0.9103
105 I3A 0.9101
106 03V 0.9101
107 LYS 0.9099
108 4ZC 0.9099
109 CEE 0.9097
110 HDH 0.9095
111 G3P 0.9093
112 PO6 0.9093
113 GTQ 0.9090
114 GAB 0.9088
115 0JD 0.9088
116 MNN 0.9086
117 TYR 0.9084
118 PIM 0.9084
119 H4E 0.9081
120 DHR 0.9075
121 DBX 0.9074
122 CXP 0.9073
123 K34 0.9071
124 XYL 0.9069
125 RB5 0.9069
126 PMB 0.9067
127 54G 0.9067
128 6HO 0.9065
129 PEA 0.9065
130 PPY 0.9062
131 HC4 0.9061
132 0OC 0.9060
133 S8V 0.9060
134 QDK 0.9058
135 3HP 0.9058
136 NCT 0.9057
137 EUG 0.9057
138 4M4 0.9057
139 ALA ALA 0.9055
140 BCU 0.9054
141 JAE 0.9052
142 2HQ 0.9052
143 6M4 0.9050
144 MHN 0.9049
145 LZM 0.9048
146 NMJ 0.9048
147 3BU 0.9047
148 B40 0.9046
149 86J 0.9044
150 AEF 0.9042
151 51R 0.9039
152 GVG 0.9039
153 OVV 0.9036
154 OMD 0.9036
155 3NT 0.9035
156 7HQ 0.9031
157 3AB 0.9029
158 FK1 0.9027
159 6LW 0.9026
160 N8Y 0.9025
161 PBA 0.9024
162 AOS 0.9023
163 23J 0.9023
164 PHU 0.9022
165 AHN 0.9020
166 HL5 0.9019
167 3HB 0.9018
168 2FY 0.9017
169 ES2 0.9014
170 5M0 0.9013
171 JXZ 0.9013
172 14J 0.9012
173 JFJ 0.9011
174 I38 0.9009
175 3BZ 0.9008
176 3Z7 0.9008
177 RNT 0.9007
178 SHA 0.9006
179 ASC 0.9005
180 PD2 0.9005
181 8K2 0.9004
182 LFC 0.9003
183 LT1 0.9002
184 1DJ 0.9002
185 FBW 0.9001
186 3OC 0.8999
187 OAA 0.8998
188 52C 0.8997
189 53C 0.8997
190 RBL 0.8995
191 42J 0.8995
192 XLS 0.8991
193 3YP 0.8989
194 M3H 0.8985
195 0F9 0.8984
196 8NY 0.8982
197 PPT 0.8982
198 PEP 0.8981
199 DEE 0.8978
200 L99 0.8977
201 6M9 0.8977
202 EGR 0.8976
203 ORN 0.8975
204 HF2 0.8971
205 XUL 0.8970
206 F0J 0.8967
207 56D 0.8963
208 BHH 0.8960
209 5WZ 0.8960
210 BGC 0.8959
211 36M 0.8954
212 O45 0.8953
213 PTU 0.8953
214 LPK 0.8951
215 WCE 0.8950
216 5RG 0.8950
217 264 0.8950
218 FQI 0.8947
219 GLO 0.8945
220 DIG 0.8945
221 DNF 0.8945
222 GZL 0.8943
223 4JT 0.8943
224 J5I 0.8942
225 TAG 0.8941
226 5MK 0.8940
227 PBN 0.8938
228 KBG 0.8937
229 I3E 0.8937
230 XM0 0.8934
231 SXS 0.8934
232 SOR 0.8934
233 BEN 0.8931
234 G3H 0.8930
235 SAN 0.8929
236 UN1 0.8928
237 G3E 0.8928
238 QY9 0.8926
239 HQ9 0.8926
240 R8S 0.8925
241 IAC 0.8924
242 61M 0.8923
243 AEG 0.8923
244 4CS 0.8921
245 RAT 0.8918
246 EKZ 0.8916
247 9FL 0.8915
248 GLC 0.8915
249 DHY 0.8915
250 FB2 0.8915
251 5B1 0.8915
252 SVD 0.8915
253 MLT 0.8914
254 BAM 0.8914
255 BPW 0.8913
256 ENO 0.8912
257 CFA 0.8912
258 NVU 0.8910
259 13P 0.8910
260 3SL 0.8909
261 1BN 0.8908
262 HPP 0.8907
263 AHR 0.8907
264 DAL DAL 0.8906
265 BEZ 0.8905
266 1P3 0.8905
267 AHC 0.8904
268 MET 0.8903
269 SDD 0.8902
270 SOL 0.8899
271 NCA 0.8899
272 3H2 0.8897
273 DA4 0.8897
274 PGH 0.8896
275 CCB 0.8895
276 DIR 0.8894
277 4HM 0.8894
278 ROR 0.8893
279 4PN 0.8893
280 D48 0.8889
281 7UC 0.8888
282 AL0 0.8887
283 DOR 0.8884
284 PH3 0.8884
285 BNS 0.8884
286 6L6 0.8883
287 MTL 0.8883
288 UNU 0.8882
289 5QY 0.8882
290 5MI 0.8876
291 PZA 0.8876
292 8XL 0.8876
293 URO 0.8876
294 OIA 0.8873
295 8GC 0.8872
296 CS2 0.8872
297 SKM 0.8872
298 PAC 0.8872
299 HSM 0.8872
300 LGC 0.8871
301 HNK 0.8871
302 F31 0.8870
303 XDE 0.8868
304 M74 0.8868
305 92K 0.8868
306 1X4 0.8866
307 NIO 0.8866
308 T9G 0.8865
309 X0V 0.8862
310 FIX 0.8862
311 KTA 0.8861
312 1SA 0.8861
313 I4B 0.8860
314 PBC 0.8858
315 DZA 0.8856
316 OVM 0.8855
317 14O 0.8854
318 FB1 0.8854
319 DLY 0.8854
320 PIY 0.8853
321 GCO 0.8852
322 2AQ 0.8851
323 QSC 0.8847
324 PG0 0.8845
325 CWS 0.8845
326 KDG 0.8844
327 R20 0.8839
328 2F6 0.8837
329 EV0 0.8835
330 ALL 0.8835
331 BZX 0.8835
332 2SX 0.8834
333 2EC 0.8833
334 6TZ 0.8831
335 M6Z 0.8830
336 OW4 0.8829
337 FCR 0.8828
338 9RH 0.8827
339 M72 0.8826
340 EN1 0.8825
341 14W 0.8825
342 N6C 0.8825
343 TIU 0.8824
344 NTN 0.8824
345 6PC 0.8822
346 091 0.8818
347 SYM 0.8816
348 PGA 0.8810
349 B2J 0.8809
350 GP9 0.8808
351 PBZ 0.8807
352 3PG 0.8806
353 QWN 0.8803
354 3LR 0.8803
355 FRU 0.8801
356 RD4 0.8800
357 NSD 0.8799
358 S7A 0.8797
359 SS1 0.8797
360 9MG 0.8797
361 5FX 0.8795
362 LVD 0.8795
363 SX1 0.8793
364 ASP 0.8790
365 LMR 0.8788
366 NPO 0.8788
367 VNJ 0.8786
368 AC0 0.8786
369 TYE 0.8785
370 BDP 0.8783
371 INO 0.8783
372 ORO 0.8783
373 LT2 0.8783
374 4NC 0.8783
375 EYK 0.8783
376 IT2 0.8782
377 M45 0.8781
378 HIO 0.8780
379 FBV 0.8779
380 FOC 0.8777
381 GCS 0.8777
382 E7Z 0.8773
383 HPS 0.8773
384 DHB 0.8772
385 DGL 0.8772
386 2HO 0.8772
387 DYA 0.8770
388 11C 0.8768
389 EHM 0.8765
390 5RN 0.8764
391 2C2 0.8762
392 3ID 0.8761
393 9YT 0.8759
394 LEU 0.8759
395 3MB 0.8758
396 6CS 0.8755
397 4SX 0.8754
398 VGL 0.8754
399 4FH 0.8754
400 BMA 0.8752
401 TWO 0.8751
402 PHB 0.8750
403 1P7 0.8749
404 SRT 0.8748
405 YCP 0.8747
406 TEO 0.8745
407 0A9 0.8745
408 NHG 0.8745
409 PCA 0.8743
410 HY1 0.8742
411 JF6 0.8741
412 DHQ 0.8741
413 7WG 0.8741
414 HLZ 0.8740
415 NBZ 0.8740
416 P9P 0.8735
417 J4K 0.8734
418 VNL 0.8734
419 CTL 0.8732
420 KUF 0.8732
421 R67 0.8730
422 LSA 0.8728
423 7ME 0.8726
424 G3F 0.8726
425 GLR 0.8725
426 DTL 0.8725
427 A3M 0.8723
428 XQG 0.8720
429 ICO 0.8717
430 3FH 0.8714
431 IXW 0.8710
432 64Z 0.8709
433 M58 0.8708
434 ARP 0.8708
435 7ZC 0.8706
436 4ME 0.8706
437 K5W 0.8704
438 PE0 0.8704
439 DMD 0.8700
440 FA1 0.8700
441 TTL 0.8699
442 TSU 0.8698
443 6R8 0.8698
444 1U6 0.8695
445 LLQ 0.8695
446 S2P 0.8694
447 KT7 0.8692
448 3HA 0.8690
449 A7W 0.8690
450 DS0 0.8688
451 COU 0.8687
452 VOH 0.8687
453 NOJ 0.8684
454 I2E 0.8679
455 0P6 0.8679
456 DBH 0.8678
457 SHV 0.8678
458 CTS 0.8678
459 E1P 0.8675
460 2CK 0.8674
461 JXN 0.8673
462 TLA 0.8670
463 TP5 0.8670
464 IFP 0.8669
465 GZ3 0.8669
466 NDH 0.8669
467 3M0 0.8668
468 271 0.8667
469 Q24 0.8667
470 16D 0.8664
471 QBM 0.8662
472 MSE 0.8661
473 4A5 0.8661
474 3HG 0.8660
475 RUY 0.8659
476 LER 0.8656
477 2RH 0.8655
478 OOG 0.8653
479 QUS 0.8653
480 PRO 0.8651
481 MYJ 0.8651
482 PSJ 0.8647
483 REL 0.8645
484 2PG 0.8643
485 AAS 0.8641
486 650 0.8641
487 E4P 0.8638
488 PMF 0.8636
489 FBU 0.8635
490 DXG 0.8632
491 HGA 0.8630
492 AT3 0.8624
493 SS2 0.8624
494 3F0 0.8624
495 HBD 0.8624
496 8EW 0.8621
497 XEN 0.8621
498 MJ2 0.8621
499 AEH 0.8620
500 EVA 0.8620
501 3PF 0.8618
502 JZ5 0.8618
503 RTK 0.8614
504 SR1 0.8612
505 TAR 0.8606
506 GLY PRO 0.8606
507 BHL 0.8603
508 NNO 0.8600
509 M0W 0.8598
510 152 0.8598
511 SAL 0.8598
512 GGL 0.8596
513 0V5 0.8595
514 DHS 0.8594
515 NLE 0.8594
516 D1X 0.8593
517 EA1 0.8590
518 Q02 0.8590
519 DTY 0.8590
520 9RW 0.8590
521 JLZ 0.8584
522 ONR 0.8583
523 8OZ 0.8580
524 JXW 0.8580
525 PDC 0.8579
526 ASO 0.8575
527 PEQ 0.8574
528 7MX 0.8566
529 MAH 0.8564
530 PRY 0.8563
531 2TQ 0.8562
532 BE2 0.8559
533 GYE 0.8558
534 PLU 0.8554
535 4J8 0.8552
536 X05 0.8550
537 SYG 0.8539
538 55D 0.8539
539 FBS 0.8536
540 C2A 0.8531
541 PG3 0.8530
542 IOP 0.8526
543 QUZ 0.8524
544 SYV 0.8520
545 JZ4 0.8513
546 3MV 0.8512
Ligand no: 2; Ligand: NAP; Similar ligands found: 4
No: Ligand Similarity coefficient
1 TXD 0.9146
2 6V0 0.9079
3 AP0 0.8967
4 TXE 0.8646
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CIG; Ligand: 1DG; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2cig.bio1) has 68 residues
No: Leader PDB Ligand Sequence Similarity
1 3NRR D16 21.3836
2 3NRR NAP 21.3836
3 3NRR NAP 21.3836
4 3NRR D16 21.3836
5 5DXV NAP 37.1795
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