Receptor
PDB id Resolution Class Description Source Keywords
6VS5 1.76 Å EC: 1.5.1.3 MYCOBACTERIUM TUBERCULOSIS DIHYDROFOLATE REDUCTASE IN COMPLE METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID (FRAGMENT 1) 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
9FH B:202;
B:203;
A:203;
A:202;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 641 uM
202.209 C11 H10 N2 O2 Cc1c(...
NDP B:204;
A:204;
 Valid;
Valid;
 none;
none;
 submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
PO4 B:205;
A:205;
A:206;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
94.971 O4 P [O-]P...
CO B:201;
A:201;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
58.933 Co [Co+2...
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: 9FH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 9FH 1 1
2 ZZA 0.403846 0.918919
Ligand no: 2; Ligand: NDP; Similar ligands found: 180
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 NDP DTT 0.528169 0.891566
25 6V0 0.519685 0.974026
26 NAP 0.514493 0.922078
27 7L1 0.507143 0.763441
28 EAD 0.507143 0.949367
29 A2D 0.504673 0.921053
30 TXE 0.503876 0.935897
31 NA0 0.496454 0.910256
32 TXD 0.496124 0.911392
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 HQG 0.483051 0.909091
38 PAP 0.482456 0.907895
39 BA3 0.481818 0.921053
40 NAJ PZO 0.478261 0.924051
41 ATP 0.477876 0.921053
42 HEJ 0.477876 0.921053
43 B4P 0.477477 0.921053
44 AP5 0.477477 0.921053
45 ADP 0.477477 0.921053
46 OAD 0.47541 0.897436
47 5FA 0.473684 0.921053
48 APR 0.473684 0.896104
49 AR6 0.473684 0.896104
50 AQP 0.473684 0.921053
51 AN2 0.473214 0.909091
52 3OD 0.467742 0.897436
53 50T 0.464912 0.884615
54 NAJ PYZ 0.464789 0.879518
55 9X8 0.463415 0.851852
56 PO4 PO4 A A A A PO4 0.463415 0.857143
57 V3L 0.461538 0.896104
58 2A5 0.46087 0.85
59 AT4 0.460177 0.886076
60 ADQ 0.459016 0.897436
61 4AD 0.459016 0.875
62 A1R 0.459016 0.841463
63 OVE 0.458716 0.8375
64 OMR 0.458647 0.813953
65 PPS 0.457627 0.811765
66 AD9 0.456897 0.897436
67 CA0 0.45614 0.897436
68 M33 0.45614 0.884615
69 ADJ 0.455882 0.879518
70 A3P 0.455357 0.894737
71 KG4 0.452174 0.897436
72 ACP 0.452174 0.897436
73 ENP 0.451613 0.85
74 UP5 0.451128 0.948052
75 SRP 0.45 0.8625
76 ACQ 0.449153 0.897436
77 ANP 0.449153 0.897436
78 PRX 0.448276 0.82716
79 A3R 0.447154 0.841463
80 5AL 0.445378 0.884615
81 KMQ 0.445312 0.886076
82 7D4 0.443478 0.8375
83 ADX 0.443478 0.811765
84 8LQ 0.442623 0.8625
85 8LH 0.438017 0.8625
86 6YZ 0.438017 0.897436
87 A 0.436364 0.894737
88 AMP 0.436364 0.894737
89 4TC 0.433824 0.924051
90 7D3 0.433628 0.8375
91 DCA 0.433566 0.788889
92 ETB 0.433566 0.797753
93 8LE 0.433333 0.851852
94 1ZZ 0.433071 0.802326
95 BIS 0.433071 0.864198
96 JNT 0.432 0.873418
97 00A 0.432 0.864198
98 QA7 0.430894 0.851852
99 ATF 0.429752 0.886076
100 DQV 0.428571 0.934211
101 0T1 0.427586 0.788889
102 8QN 0.427419 0.884615
103 5SV 0.427419 0.788235
104 3AM 0.427273 0.857143
105 N01 0.426573 0.884615
106 LAD 0.425197 0.821429
107 WAQ 0.425197 0.841463
108 PR8 0.425197 0.811765
109 DTP 0.425 0.8375
110 PAJ 0.424 0.843373
111 AMO 0.424 0.886076
112 APC 0.423729 0.886076
113 UPA 0.423358 0.935897
114 48N 0.422222 0.853659
115 PTJ 0.421875 0.853659
116 FYA 0.421875 0.860759
117 CNA 0.421429 0.910256
118 PUA 0.42069 0.9125
119 DND 0.419118 0.910256
120 AV2 0.418033 0.848101
121 COA 0.417808 0.788889
122 3UK 0.417323 0.897436
123 OOB 0.416 0.909091
124 IVC 0.415584 0.78022
125 DAT 0.415254 0.8375
126 NDO 0.414966 0.897436
127 139 0.414286 0.901235
128 B5V 0.414062 0.886076
129 TAT 0.413223 0.886076
130 3AT 0.413223 0.896104
131 T99 0.413223 0.886076
132 L3W 0.413043 0.960526
133 YLB 0.413043 0.784091
134 62F 0.4125 0.823529
135 45A 0.412281 0.848101
136 ABM 0.412281 0.848101
137 B5M 0.412214 0.875
138 YLP 0.411765 0.784091
139 ME8 0.410853 0.802326
140 NB8 0.410853 0.853659
141 SON 0.410256 0.886076
142 DLL 0.409449 0.909091
143 AHX 0.409449 0.853659
144 COS 0.409396 0.771739
145 AMX 0.409396 0.797753
146 CAO 0.409396 0.763441
147 30N 0.409396 0.72449
148 7D5 0.409091 0.8125
149 4UW 0.408759 0.9125
150 F2R 0.408451 0.825581
151 APX 0.407692 0.841463
152 AMP MG 0.40708 0.857143
153 SRA 0.40708 0.85
154 SCO 0.406667 0.788889
155 CMX 0.406667 0.788889
156 TYM 0.405797 0.886076
157 COD 0.405594 0.777778
158 OXK 0.405229 0.771739
159 CA6 0.405229 0.70297
160 AP2 0.405172 0.886076
161 A12 0.405172 0.886076
162 OZV 0.404762 0.896104
163 9SN 0.40458 0.853659
164 LAQ 0.404412 0.802326
165 T5A 0.404255 0.914634
166 FCX 0.403974 0.763441
167 FAM 0.403974 0.771739
168 ACO 0.403974 0.763441
169 CUU 0.403361 0.896104
170 YLC 0.402878 0.823529
171 1VU 0.402597 0.763441
172 B5Y 0.401515 0.875
173 FA5 0.401515 0.886076
174 HAX 0.401316 0.771739
175 CAJ 0.4 0.771739
176 AR6 AR6 0.4 0.871795
177 TXA 0.4 0.886076
178 APU 0.4 0.923077
179 4UU 0.4 0.948052
180 AFH 0.4 0.843373
Similar Ligands (3D)
Ligand no: 1; Ligand: 9FH; Similar ligands found: 725
No: Ligand Similarity coefficient
1 8D6 0.9967
2 G14 0.9810
3 ODK 0.9726
4 3VQ 0.9701
5 KLE 0.9664
6 JMG 0.9649
7 KW7 0.9619
8 2D2 0.9583
9 7O4 0.9563
10 PZ8 0.9543
11 LR8 0.9529
12 RA7 0.9516
13 PUE 0.9509
14 PQS 0.9509
15 KF5 0.9498
16 1A5 0.9482
17 VC3 0.9455
18 L1T 0.9451
19 FMQ 0.9445
20 FYR 0.9437
21 FZM 0.9435
22 F4K 0.9433
23 0NX 0.9430
24 5H6 0.9429
25 PQM 0.9420
26 M4N 0.9419
27 363 0.9411
28 LL1 0.9410
29 5E5 0.9402
30 NK5 0.9387
31 0OK 0.9387
32 8CC 0.9385
33 LZ5 0.9373
34 4FF 0.9366
35 6P3 0.9363
36 FCD 0.9356
37 LFQ 0.9350
38 KP2 0.9343
39 RKV 0.9339
40 BPY 0.9332
41 0UL 0.9326
42 54E 0.9320
43 X48 0.9295
44 50C 0.9295
45 SNV 0.9293
46 SWX 0.9290
47 0OL 0.9288
48 BP7 0.9287
49 CC5 0.9282
50 6SD 0.9280
51 OQC 0.9279
52 92O 0.9272
53 A5Q 0.9266
54 QME 0.9265
55 4FC 0.9263
56 833 0.9262
57 5C1 0.9256
58 22L 0.9255
59 GF4 0.9255
60 5B2 0.9253
61 H75 0.9251
62 SNU 0.9246
63 D2G 0.9241
64 92G 0.9240
65 D9Z 0.9239
66 CPZ 0.9239
67 AU8 0.9232
68 7EH 0.9231
69 YE6 0.9231
70 ZRK 0.9229
71 L13 0.9228
72 S0G 0.9227
73 MSR 0.9226
74 TJM 0.9222
75 80G 0.9221
76 JAH 0.9217
77 3DE 0.9212
78 XCG 0.9211
79 PPN 0.9211
80 C53 0.9210
81 5AD 0.9209
82 3VW 0.9199
83 AVA 0.9198
84 L2K 0.9198
85 A4T 0.9191
86 CUH 0.9189
87 2GQ 0.9187
88 2QC 0.9185
89 EF2 0.9176
90 9FG 0.9173
91 2P3 0.9168
92 9UL 0.9167
93 EV2 0.9164
94 MPK 0.9163
95 KLS 0.9162
96 VM1 0.9160
97 14N 0.9160
98 M5H 0.9159
99 7L4 0.9158
100 EQW 0.9158
101 26C 0.9157
102 72D 0.9156
103 HNL 0.9154
104 TRP 0.9152
105 1XS 0.9150
106 4NP 0.9150
107 JCZ 0.9149
108 1Z6 0.9148
109 36Y 0.9145
110 RVE 0.9134
111 SOJ 0.9134
112 A5E 0.9131
113 RSV 0.9127
114 HNH 0.9123
115 54X 0.9123
116 TR4 0.9122
117 KTJ 0.9122
118 492 0.9119
119 A9K 0.9118
120 5V7 0.9113
121 HNK 0.9113
122 TID 0.9112
123 Q0K 0.9111
124 4G2 0.9111
125 1KN 0.9111
126 9NB 0.9110
127 FC2 0.9110
128 LOT 0.9109
129 AWE 0.9109
130 K4V 0.9109
131 K48 0.9108
132 2JX 0.9107
133 C1M 0.9106
134 P4L 0.9102
135 7VP 0.9099
136 5TT 0.9097
137 HH6 0.9095
138 6EL 0.9090
139 A4N 0.9089
140 3VS 0.9087
141 4I8 0.9085
142 Q4G 0.9085
143 SNO 0.9085
144 X6W 0.9084
145 2O8 0.9082
146 4MB 0.9079
147 CK2 0.9077
148 8V8 0.9075
149 ZSP 0.9074
150 BP3 0.9074
151 PNP 0.9073
152 BZQ 0.9073
153 A9B 0.9071
154 N1E 0.9070
155 X6P 0.9066
156 TT4 0.9063
157 FHV 0.9063
158 B1J 0.9063
159 FCW 0.9062
160 TI7 0.9061
161 XDK 0.9061
162 0SY 0.9061
163 0ON 0.9060
164 WVV 0.9060
165 J84 0.9057
166 4NS 0.9056
167 D25 0.9056
168 0OY 0.9054
169 S0D 0.9051
170 FT6 0.9050
171 WCU 0.9050
172 RKN 0.9049
173 9CE 0.9048
174 NAG 0.9046
175 613 0.9039
176 BBY 0.9034
177 EQA 0.9034
178 4AU 0.9033
179 0K7 0.9033
180 F40 0.9029
181 3IL 0.9024
182 XI7 0.9023
183 0GA 0.9022
184 PIQ 0.9019
185 Y0V 0.9018
186 ERZ 0.9017
187 TYR 0.9015
188 4NR 0.9014
189 BNL 0.9013
190 L15 0.9011
191 N3W 0.9010
192 CP6 0.9009
193 I3E 0.9007
194 89J 0.9004
195 KMY 0.9003
196 0DF 0.9002
197 K3D 0.9002
198 3D1 0.9001
199 46P 0.9000
200 HX4 0.9000
201 GVY 0.8998
202 A7Q 0.8997
203 TZF 0.8995
204 6DE 0.8994
205 TMG 0.8993
206 12T 0.8993
207 68B 0.8993
208 1CY 0.8991
209 OA1 0.8990
210 6HO 0.8990
211 A7K 0.8987
212 5F8 0.8987
213 FTV 0.8986
214 3VX 0.8986
215 TYC 0.8983
216 9H2 0.8980
217 AUV 0.8979
218 DXK 0.8978
219 ADN 0.8978
220 MIL 0.8977
221 RNO 0.8976
222 CP7 0.8973
223 0LO 0.8972
224 EAT 0.8971
225 XIF XYP 0.8968
226 AVX 0.8968
227 C82 0.8968
228 D1G 0.8968
229 XYP XIF 0.8967
230 H4B 0.8967
231 DHC 0.8967
232 3W6 0.8965
233 IQQ 0.8965
234 L5D 0.8964
235 6KT 0.8963
236 BVS 0.8962
237 K80 0.8961
238 3W3 0.8959
239 42R 0.8959
240 977 0.8954
241 3XR 0.8954
242 7MW 0.8953
243 SQ4 0.8948
244 795 0.8946
245 CBE 0.8945
246 VJJ 0.8944
247 N2Y 0.8943
248 LJ3 0.8941
249 DC5 0.8939
250 NYJ 0.8939
251 78U 0.8937
252 6MW 0.8937
253 LVY 0.8936
254 4AB 0.8936
255 657 0.8936
256 PH3 0.8935
257 AMR 0.8935
258 4AF 0.8932
259 ENO 0.8931
260 4FP 0.8930
261 5FL 0.8929
262 7N8 0.8925
263 C4E 0.8923
264 96Z 0.8922
265 P2L 0.8919
266 CH9 0.8918
267 CU8 0.8913
268 72E 0.8912
269 5DE 0.8911
270 CHQ 0.8911
271 Y70 0.8911
272 WLH 0.8910
273 THU 0.8910
274 JA5 0.8909
275 B41 0.8908
276 4Z9 0.8908
277 1OS 0.8907
278 GJP 0.8906
279 OLU 0.8906
280 4MP 0.8905
281 IQW 0.8905
282 5F5 0.8905
283 YZM 0.8904
284 C0H 0.8904
285 JRB 0.8903
286 5I5 0.8902
287 F4U 0.8900
288 OA4 0.8900
289 M2E 0.8900
290 9JT 0.8899
291 11X 0.8898
292 4CN 0.8896
293 LR2 0.8894
294 TOH 0.8893
295 C2M 0.8892
296 KWB 0.8891
297 S0E 0.8889
298 6ZX 0.8887
299 549 0.8883
300 DAH 0.8883
301 2PK 0.8883
302 2PV 0.8881
303 N8Z 0.8880
304 IAC 0.8879
305 789 0.8878
306 S7D 0.8878
307 49P 0.8878
308 H2B 0.8877
309 HBI 0.8877
310 E3X 0.8877
311 MZR 0.8876
312 C93 0.8876
313 428 0.8875
314 HX8 0.8874
315 56D 0.8874
316 HHH 0.8873
317 28A 0.8873
318 A5K 0.8873
319 BIO 0.8872
320 5S9 0.8871
321 GO2 0.8871
322 KYN 0.8870
323 8NB 0.8868
324 XYP XYP 0.8868
325 FPL 0.8867
326 7ZL 0.8866
327 TYE 0.8866
328 5TZ 0.8866
329 MMJ 0.8865
330 0FR 0.8865
331 4HB 0.8865
332 3L1 0.8864
333 M5E 0.8863
334 Z21 0.8862
335 AP6 0.8861
336 6DQ 0.8860
337 GFE 0.8860
338 7EL 0.8859
339 UN3 0.8859
340 22F 0.8858
341 DCZ 0.8857
342 38B 0.8857
343 MJ5 0.8857
344 CTE 0.8856
345 Y3L 0.8855
346 J1K 0.8850
347 AZM 0.8850
348 3GX 0.8849
349 JSX 0.8849
350 6FB 0.8849
351 DTY 0.8848
352 5GV 0.8848
353 HWD 0.8848
354 SQV 0.8846
355 1ZC 0.8844
356 F4E 0.8843
357 H7S 0.8843
358 A73 0.8843
359 GNW 0.8843
360 6J9 0.8842
361 6H2 0.8841
362 IOS 0.8841
363 0OO 0.8840
364 CFA 0.8840
365 1VK 0.8839
366 ATX 0.8839
367 16Z 0.8837
368 27B 0.8837
369 1V1 0.8836
370 0F3 0.8835
371 J27 0.8835
372 CUT 0.8834
373 4EU 0.8833
374 1L5 0.8832
375 4LV 0.8831
376 DJN 0.8830
377 JFS 0.8830
378 3R4 0.8830
379 QIV 0.8830
380 BHS 0.8829
381 SKF 0.8827
382 3AE 0.8827
383 L46 0.8827
384 90M 0.8826
385 4NZ 0.8826
386 EUE 0.8825
387 5NN 0.8825
388 LLH 0.8824
389 DDU 0.8824
390 SV4 0.8822
391 KDG 0.8821
392 LTN 0.8821
393 FBF 0.8820
394 5VU 0.8820
395 1ER 0.8819
396 6C8 0.8819
397 FWD 0.8818
398 8OB 0.8817
399 GDL 0.8817
400 TFM 0.8817
401 HNT 0.8816
402 5O6 0.8816
403 7AP 0.8815
404 BP6 0.8813
405 2F6 0.8813
406 B21 0.8812
407 BX4 0.8812
408 TYL 0.8811
409 D1Y 0.8811
410 NKI 0.8811
411 EYV 0.8810
412 4BF 0.8809
413 SJK 0.8808
414 CK1 0.8807
415 JOB 0.8806
416 GJG 0.8805
417 1SF 0.8804
418 CH8 0.8803
419 IOP 0.8803
420 9BF 0.8802
421 TGW 0.8801
422 LVD 0.8800
423 QBP 0.8798
424 4GU 0.8798
425 5DS 0.8798
426 MD6 0.8796
427 CTN 0.8795
428 NGA 0.8795
429 DTR 0.8794
430 HL4 0.8794
431 LJ4 0.8793
432 PFF 0.8792
433 92P 0.8792
434 F02 0.8790
435 1HP 0.8789
436 4BX 0.8789
437 SQ7 0.8789
438 CUQ 0.8787
439 5GT 0.8786
440 848 0.8784
441 I2E 0.8784
442 PLP 0.8784
443 W29 0.8783
444 9KZ 0.8783
445 XDL XYP 0.8783
446 XIL 0.8783
447 THM 0.8782
448 XYP XDN 0.8781
449 2JM 0.8779
450 VBC 0.8779
451 P7V 0.8778
452 25F 0.8776
453 HC4 0.8776
454 AOT 0.8774
455 LR5 0.8774
456 ARJ 0.8774
457 CWD 0.8773
458 JBZ 0.8773
459 CSN 0.8773
460 L14 0.8773
461 37E 0.8770
462 NDG 0.8770
463 XDN XYP 0.8770
464 B4O 0.8769
465 1EB 0.8769
466 LP8 0.8769
467 S1D 0.8769
468 NFA 0.8768
469 N9J 0.8768
470 NOC 0.8767
471 AES 0.8767
472 IWT 0.8766
473 5AE 0.8765
474 XYS XYS 0.8765
475 BL0 0.8763
476 36M 0.8762
477 PMP 0.8761
478 BWD 0.8761
479 MEX 0.8760
480 RYV 0.8760
481 D26 0.8760
482 FF2 0.8760
483 A18 0.8759
484 4CM 0.8759
485 9ZE 0.8758
486 5F1 0.8757
487 FBC 0.8757
488 A7N 0.8756
489 27M 0.8753
490 SZ5 0.8752
491 DUR 0.8752
492 S7J 0.8751
493 A4Q 0.8751
494 W23 0.8751
495 6NI 0.8750
496 UA5 0.8749
497 IYR 0.8749
498 3F4 0.8749
499 TZM 0.8748
500 B2Y 0.8746
501 SNI 0.8746
502 RGK 0.8746
503 E6Q 0.8745
504 6FG 0.8745
505 GT4 0.8745
506 5CD 0.8744
507 EI1 0.8744
508 CS2 0.8744
509 S46 0.8744
510 YIE 0.8744
511 SSC 0.8743
512 W81 0.8741
513 4BY 0.8739
514 M4E 0.8739
515 78Y 0.8738
516 J9N 0.8737
517 4NB 0.8736
518 6C5 0.8734
519 15N 0.8733
520 NAL 0.8733
521 IWD 0.8732
522 GZ2 0.8732
523 A2G 0.8731
524 6C9 0.8731
525 6HX 0.8729
526 A5P 0.8729
527 15Q 0.8726
528 8NX 0.8726
529 PPY 0.8725
530 F16 0.8723
531 JO5 0.8723
532 SOV 0.8723
533 ST3 0.8720
534 N4E 0.8720
535 DBS 0.8719
536 3QI 0.8719
537 4XF 0.8719
538 JPQ 0.8718
539 51Y 0.8716
540 5TO 0.8714
541 EAJ 0.8714
542 5VL 0.8714
543 SN4 0.8711
544 NIY 0.8711
545 GEN 0.8709
546 1Q4 0.8708
547 TCR 0.8708
548 0JD 0.8707
549 7FU 0.8707
550 C0W 0.8707
551 2B4 0.8706
552 MMS 0.8706
553 0DN 0.8703
554 BVA 0.8701
555 A6H 0.8700
556 WV7 0.8699
557 2FX 0.8698
558 ZEC 0.8698
559 BQ2 0.8698
560 6J5 0.8697
561 OSP 0.8696
562 NQ7 0.8696
563 HRM 0.8695
564 47X 0.8693
565 1BW 0.8693
566 6WR 0.8693
567 LQ2 0.8692
568 AJ1 0.8692
569 MAJ 0.8691
570 AAN 0.8691
571 MR6 0.8691
572 88L 0.8691
573 5BT 0.8690
574 BY5 0.8690
575 VFG 0.8690
576 7QV 0.8690
577 A7H 0.8689
578 EUH 0.8688
579 URI 0.8688
580 L3L 0.8687
581 LNR 0.8686
582 ODO 0.8686
583 3C5 0.8685
584 1FD 0.8683
585 L1O 0.8682
586 4CF 0.8682
587 BBK 0.8681
588 AJ4 0.8681
589 BXZ 0.8681
590 T2D 0.8681
591 NDD 0.8680
592 2L1 0.8680
593 DBE 0.8679
594 DPN 0.8679
595 FHC 0.8678
596 5N5 0.8678
597 1FL 0.8678
598 VFJ 0.8677
599 SYE 0.8675
600 I5A 0.8675
601 3ZB 0.8674
602 OTR 0.8674
603 PHE 0.8673
604 4Z3 0.8671
605 N91 0.8670
606 2K8 0.8668
607 ICB 0.8667
608 HFA 0.8667
609 NOS 0.8667
610 NPX 0.8665
611 A 0.8665
612 LZJ 0.8665
613 VGS 0.8664
614 XEV 0.8664
615 PQZ 0.8664
616 A4D 0.8661
617 96R 0.8660
618 7FZ 0.8659
619 EE8 0.8659
620 X0U 0.8658
621 VFM 0.8657
622 27K 0.8657
623 3WJ 0.8656
624 ZHA 0.8656
625 LWS 0.8654
626 7QD 0.8653
627 NFM 0.8653
628 XFE 0.8652
629 AD3 0.8652
630 5OR 0.8652
631 NE1 0.8651
632 AN3 0.8650
633 5FD 0.8650
634 A9P 0.8649
635 RQD 0.8648
636 DVQ 0.8647
637 J38 0.8647
638 NPS 0.8646
639 S7V 0.8645
640 4RU 0.8645
641 Q06 0.8645
642 DEZ 0.8644
643 RVD 0.8644
644 L22 0.8643
645 LEL 0.8642
646 BZJ 0.8641
647 3AD 0.8640
648 1F1 0.8638
649 KW8 0.8638
650 S0F 0.8638
651 JF6 0.8636
652 5OO 0.8636
653 X0T 0.8635
654 3SU 0.8632
655 3W8 0.8630
656 AUT 0.8628
657 FER 0.8628
658 1XA 0.8622
659 UNJ 0.8621
660 NE2 0.8621
661 BRH 0.8620
662 3RP 0.8620
663 AVO 0.8619
664 TCL 0.8618
665 BFL 0.8617
666 ST2 0.8617
667 A4B 0.8615
668 GVG 0.8615
669 SLS 0.8612
670 BIE 0.8611
671 AM4 0.8610
672 L03 0.8610
673 3AK 0.8609
674 5RP 0.8607
675 7G0 0.8607
676 5P3 0.8603
677 YIP 0.8603
678 U2Z 0.8601
679 ZYX 0.8599
680 XYS XYP 0.8598
681 ESE 0.8598
682 86L 0.8595
683 K82 0.8595
684 TB8 0.8594
685 PH2 0.8594
686 6QT 0.8593
687 PJW 0.8593
688 B86 0.8591
689 AHU 0.8589
690 YZ9 0.8589
691 57D 0.8586
692 K7H 0.8585
693 LLT 0.8585
694 2LT 0.8584
695 PRH 0.8583
696 2FY 0.8583
697 2GD 0.8580
698 R52 0.8578
699 8OE 0.8577
700 36E 0.8577
701 PFL 0.8577
702 BQ5 0.8575
703 WOE 0.8572
704 0J4 0.8572
705 P81 0.8571
706 BGU 0.8568
707 6MD 0.8565
708 JY2 0.8565
709 ALE 0.8563
710 R9J 0.8560
711 MFZ 0.8553
712 P9E 0.8552
713 4JE 0.8548
714 Q8G 0.8545
715 6DH 0.8541
716 2TU 0.8540
717 3JC 0.8539
718 1PS 0.8533
719 3CA 0.8529
720 LDC 0.8528
721 49O 0.8527
722 GC2 0.8527
723 14W 0.8523
724 SLY 0.8517
725 PRL 0.8516
Ligand no: 2; Ligand: NDP; Similar ligands found: 6
No: Ligand Similarity coefficient
1 NAD 0.9403
2 NHD 0.9199
3 NAJ 0.9080
4 A3D 0.9036
5 8ID 0.8925
6 NAE 0.8727
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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