Receptor
PDB id Resolution Class Description Source Keywords
6VS6 1.85 Å EC: 1.5.1.3 MYCOBACTERIUM TUBERCULOSIS DIHYDROFOLATE REDUCTASE IN COMPLE (FURAN-2-YL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID (FRAGME 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
CO A:202;
A:203;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
58.933 Co [Co+2...
PO4 B:203;
A:205;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
RKV A:204;
B:202;
 Valid;
Valid;
 none;
none;
 submit data
192.171 C9 H8 N2 O3 Cn1c(...
NDP B:201;
A:201;
 Valid;
Valid;
 none;
none;
 submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
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: RKV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 RKV 1 1
2 7O4 0.425926 0.714286
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: RKV; Similar ligands found: 648
No: Ligand Similarity coefficient
1 78Y 0.9886
2 4FF 0.9883
3 2D2 0.9766
4 363 0.9714
5 ZZA 0.9684
6 EWG 0.9680
7 VM1 0.9662
8 5F8 0.9653
9 0LO 0.9634
10 G14 0.9628
11 5FL 0.9628
12 LEL 0.9626
13 AVA 0.9588
14 5F5 0.9582
15 LL1 0.9573
16 A6W 0.9545
17 JCZ 0.9519
18 3VQ 0.9502
19 6MW 0.9492
20 4G2 0.9481
21 TMG 0.9477
22 X48 0.9476
23 D3G 0.9474
24 BIK 0.9470
25 BP7 0.9467
26 BZE 0.9466
27 PUE 0.9462
28 X6W 0.9453
29 GO2 0.9444
30 XCG 0.9442
31 0NX 0.9430
32 5TZ 0.9424
33 5E5 0.9421
34 GF4 0.9416
35 795 0.9416
36 BZJ 0.9412
37 ZRK 0.9405
38 M5H 0.9404
39 49P 0.9398
40 8NB 0.9397
41 0SY 0.9393
42 5B2 0.9393
43 ODK 0.9391
44 DXK 0.9384
45 TRP 0.9378
46 U7E 0.9341
47 KLE 0.9341
48 9FH 0.9339
49 R20 0.9332
50 L5D 0.9328
51 FCD 0.9322
52 RVE 0.9319
53 9UL 0.9316
54 D2G 0.9312
55 JMG 0.9307
56 2GQ 0.9301
57 BPY 0.9293
58 X6P 0.9286
59 RA7 0.9284
60 VBC 0.9284
61 DHC 0.9282
62 S1D 0.9281
63 6KT 0.9279
64 AUV 0.9277
65 MMJ 0.9276
66 JSX 0.9275
67 KWB 0.9274
68 A5H 0.9258
69 344 0.9255
70 IWT 0.9255
71 IQQ 0.9253
72 8D6 0.9252
73 8CC 0.9249
74 C82 0.9245
75 0UL 0.9245
76 P80 0.9244
77 8NX 0.9244
78 833 0.9244
79 AVX 0.9243
80 XDK 0.9241
81 60L 0.9239
82 B1J 0.9239
83 492 0.9238
84 TCR 0.9233
85 GZ2 0.9231
86 LFQ 0.9230
87 LJ3 0.9229
88 M3E 0.9222
89 6QF 0.9221
90 PIQ 0.9220
91 7ZL 0.9218
92 BGU 0.9218
93 HQJ 0.9216
94 M4N 0.9215
95 ANC 0.9211
96 9JT 0.9207
97 CH9 0.9205
98 M1Z 0.9205
99 FER 0.9203
100 L22 0.9196
101 0DF 0.9195
102 YE6 0.9194
103 S60 0.9193
104 MPV 0.9193
105 S0D 0.9189
106 AZM 0.9189
107 2P3 0.9188
108 DAH 0.9188
109 2O8 0.9186
110 VC3 0.9182
111 EV2 0.9182
112 AMR 0.9179
113 Q4G 0.9175
114 YTX 0.9170
115 3D8 0.9169
116 P4L 0.9166
117 2JX 0.9164
118 6FB 0.9163
119 5P3 0.9161
120 CPZ 0.9160
121 4I8 0.9159
122 J9N 0.9155
123 47V 0.9150
124 4F8 0.9145
125 4V2 0.9145
126 MSR 0.9145
127 MXD 0.9141
128 LR2 0.9138
129 A9B 0.9138
130 D1G 0.9136
131 2UZ 0.9135
132 XI7 0.9134
133 1VK 0.9133
134 LZ5 0.9131
135 6C8 0.9130
136 3QV 0.9129
137 SSY 0.9128
138 NKI 0.9127
139 428 0.9124
140 FF2 0.9123
141 ALE 0.9120
142 AY4 0.9119
143 FZM 0.9115
144 AN3 0.9114
145 4XF 0.9113
146 5H6 0.9109
147 SQV 0.9106
148 CC5 0.9104
149 FMQ 0.9102
150 5TY 0.9102
151 3VX 0.9101
152 5C1 0.9100
153 7MW 0.9097
154 3C5 0.9097
155 SNU 0.9095
156 NK5 0.9093
157 II4 0.9092
158 L03 0.9092
159 14W 0.9091
160 GVY 0.9090
161 KW8 0.9087
162 HC4 0.9087
163 ZME 0.9086
164 HA6 0.9085
165 CNI 0.9083
166 C4E 0.9082
167 0FR 0.9079
168 4FE 0.9077
169 NAG 0.9076
170 QME 0.9076
171 3R4 0.9075
172 5V7 0.9075
173 CSN 0.9070
174 0JD 0.9069
175 E3X 0.9069
176 TJM 0.9069
177 P81 0.9066
178 3VS 0.9066
179 TT4 0.9059
180 ITE 0.9056
181 RD4 0.9052
182 4GU 0.9049
183 6C5 0.9049
184 P7V 0.9048
185 12T 0.9047
186 H35 0.9044
187 F4E 0.9042
188 FCW 0.9041
189 HX4 0.9039
190 E1T 0.9039
191 6SD 0.9034
192 5TO 0.9033
193 ZHA 0.9033
194 ZRL 0.9032
195 C53 0.9031
196 JG8 0.9031
197 L1T 0.9029
198 1V3 0.9026
199 FYR 0.9025
200 AVO 0.9024
201 A7Q 0.9024
202 4LW 0.9020
203 0K7 0.9019
204 P7Y 0.9018
205 NIY 0.9016
206 36Y 0.9015
207 PPY 0.9014
208 TR4 0.9013
209 KF5 0.9012
210 BQ5 0.9010
211 5NN 0.9009
212 0F9 0.9008
213 TZF 0.9008
214 X0U 0.9007
215 IQ5 0.9005
216 3GX 0.9004
217 NFZ 0.9004
218 LR8 0.9004
219 N9J 0.9003
220 1AJ 0.9001
221 V1T 0.9000
222 M4E 0.9000
223 BBY 0.8999
224 TYR 0.8998
225 VXX 0.8996
226 6C4 0.8995
227 MMS 0.8992
228 F4K 0.8991
229 SWX 0.8989
230 Q06 0.8988
231 GJK 0.8986
232 JF5 0.8984
233 2QC 0.8984
234 Y3L 0.8984
235 5GT 0.8982
236 PRL 0.8979
237 8XL 0.8979
238 QR2 0.8976
239 BZQ 0.8976
240 6DQ 0.8974
241 KTW 0.8974
242 0OK 0.8972
243 4HB 0.8972
244 PO6 0.8970
245 4AU 0.8970
246 BVS 0.8967
247 UN3 0.8964
248 ESI 0.8964
249 8WO 0.8962
250 WVV 0.8962
251 JF8 0.8962
252 YZM 0.8962
253 ZEA 0.8961
254 XIZ 0.8959
255 TIA 0.8959
256 7R4 0.8959
257 ESX 0.8956
258 15N 0.8953
259 GNV 0.8953
260 94W 0.8953
261 MZM 0.8953
262 ERZ 0.8951
263 TYL 0.8951
264 80G 0.8946
265 TZM 0.8945
266 1FE 0.8945
267 9NB 0.8945
268 1ZC 0.8944
269 2FX 0.8944
270 SOJ 0.8943
271 6TZ 0.8943
272 C1M 0.8942
273 LGT 0.8941
274 3VW 0.8941
275 N91 0.8941
276 VFG 0.8939
277 N7I 0.8933
278 F2W 0.8933
279 2F6 0.8933
280 ONR 0.8932
281 A5E 0.8932
282 C0H 0.8929
283 S0E 0.8928
284 9R5 0.8927
285 A7H 0.8927
286 F18 0.8926
287 U13 0.8926
288 4MB 0.8925
289 CUT 0.8925
290 RNO 0.8923
291 657 0.8922
292 P93 0.8920
293 30G 0.8920
294 6P3 0.8918
295 EXD 0.8917
296 QKU 0.8917
297 FQX 0.8916
298 28A 0.8915
299 0OL 0.8915
300 2QV 0.8914
301 6J9 0.8914
302 9BF 0.8913
303 ZEC 0.8913
304 CIY 0.8913
305 0ON 0.8913
306 MJW 0.8910
307 DDU 0.8910
308 9CA 0.8908
309 X0W 0.8908
310 5GV 0.8907
311 SLS 0.8905
312 G6P 0.8905
313 K48 0.8904
314 1L5 0.8904
315 4BL 0.8904
316 SNO 0.8904
317 U4J 0.8902
318 R8Y 0.8902
319 ESP 0.8901
320 X11 0.8900
321 XEV 0.8899
322 1XS 0.8899
323 J38 0.8898
324 7UC 0.8898
325 H4B 0.8897
326 3Y7 0.8896
327 MUK 0.8896
328 4NS 0.8895
329 2QU 0.8893
330 HH6 0.8892
331 ANF 0.8891
332 2J1 0.8891
333 DNQ 0.8889
334 EUE 0.8888
335 92O 0.8886
336 VFM 0.8886
337 M5E 0.8885
338 2O6 0.8885
339 AJG 0.8885
340 S7D 0.8885
341 2PK 0.8884
342 5WN 0.8884
343 N3W 0.8882
344 VGS 0.8881
345 HPP 0.8880
346 2WU 0.8878
347 2PV 0.8877
348 L15 0.8875
349 BNL 0.8875
350 M83 0.8875
351 AX3 0.8874
352 ENO 0.8873
353 4NP 0.8873
354 GB4 0.8871
355 DRG 0.8867
356 HCA 0.8865
357 1SF 0.8864
358 5WT 0.8862
359 7EH 0.8861
360 HRM 0.8861
361 MD6 0.8861
362 HNT 0.8861
363 RCV 0.8860
364 M6Z 0.8859
365 K7H 0.8859
366 1A7 0.8856
367 BVA 0.8855
368 NIR 0.8855
369 AKG 0.8852
370 L5V 0.8851
371 1IT 0.8851
372 CXH 0.8851
373 2LW 0.8849
374 SKF 0.8847
375 PNP 0.8846
376 B21 0.8846
377 CUH 0.8844
378 GO8 0.8844
379 AJ1 0.8843
380 JAH 0.8842
381 P9E 0.8842
382 6NT 0.8841
383 K4V 0.8839
384 7QD 0.8838
385 OW7 0.8838
386 JAW 0.8837
387 OQC 0.8837
388 PH3 0.8836
389 EN1 0.8834
390 X2M 0.8833
391 0BP 0.8833
392 4CN 0.8832
393 QIV 0.8832
394 5AD 0.8831
395 1F1 0.8831
396 W8L 0.8831
397 D9Z 0.8831
398 EQA 0.8831
399 9FL 0.8825
400 YZ9 0.8823
401 CK2 0.8821
402 11X 0.8821
403 3J8 0.8820
404 HNL 0.8820
405 D25 0.8818
406 I2E 0.8817
407 4NB 0.8816
408 Z70 0.8815
409 FHV 0.8813
410 OGA 0.8813
411 CDJ 0.8809
412 J9Q 0.8809
413 LNR 0.8807
414 FDR 0.8806
415 PD2 0.8806
416 CBE 0.8806
417 ABI 0.8806
418 H75 0.8804
419 4TU 0.8803
420 DI6 0.8802
421 LQ2 0.8802
422 JA5 0.8802
423 JGY 0.8802
424 WUB 0.8800
425 4BY 0.8799
426 9ZE 0.8799
427 T2D 0.8798
428 PJW 0.8798
429 6ZW 0.8796
430 CWJ 0.8796
431 KYN 0.8795
432 H2W 0.8795
433 CUQ 0.8795
434 PZ8 0.8792
435 7MX 0.8792
436 3DE 0.8792
437 36E 0.8787
438 7FU 0.8787
439 JPQ 0.8787
440 EAJ 0.8785
441 2ZM 0.8784
442 SSC 0.8784
443 GB5 0.8783
444 3NY 0.8782
445 50C 0.8781
446 6DP 0.8780
447 97T 0.8779
448 6ZX 0.8776
449 5VL 0.8775
450 BSA 0.8774
451 JB8 0.8774
452 A51 0.8773
453 0HN 0.8773
454 XIF XYP 0.8772
455 1Z6 0.8770
456 M78 0.8770
457 PQS 0.8770
458 S98 0.8768
459 CKA 0.8768
460 S7S 0.8766
461 6FG 0.8763
462 2HU 0.8763
463 L2K 0.8762
464 E7S 0.8762
465 7I2 0.8762
466 B4O 0.8757
467 J9T 0.8756
468 I3E 0.8756
469 VT3 0.8755
470 RP3 0.8754
471 E79 0.8753
472 OOG 0.8751
473 PDC 0.8750
474 E9L 0.8749
475 EQW 0.8748
476 AOT 0.8748
477 P4T 0.8746
478 CHQ 0.8746
479 2HG 0.8744
480 5NI 0.8744
481 W81 0.8744
482 MKN 0.8743
483 PIM 0.8743
484 MR4 0.8741
485 3CA 0.8738
486 MUR 0.8738
487 1OT 0.8738
488 92G 0.8737
489 4FP 0.8735
490 P9I 0.8735
491 2B4 0.8735
492 OA1 0.8733
493 PIY 0.8732
494 6NI 0.8731
495 HIS 0.8731
496 OLU 0.8730
497 531 0.8728
498 GHM 0.8728
499 HBO 0.8727
500 0OY 0.8727
501 F1X 0.8726
502 HSX 0.8725
503 ZYR 0.8724
504 2J2 0.8723
505 N4E 0.8722
506 EVO 0.8722
507 AES 0.8721
508 FC2 0.8716
509 IAC 0.8716
510 A98 0.8715
511 NIF 0.8714
512 39Z 0.8714
513 XYP XIF 0.8713
514 9PL 0.8712
515 5XC 0.8711
516 JDN 0.8711
517 MR6 0.8711
518 MF3 0.8710
519 XFE 0.8710
520 IQZ 0.8710
521 PEY 0.8709
522 6HP 0.8708
523 JGB 0.8707
524 HJ7 0.8703
525 PH2 0.8703
526 SRO 0.8702
527 FHC 0.8702
528 6C9 0.8700
529 F31 0.8698
530 LTN 0.8698
531 ARG 0.8698
532 RSV 0.8698
533 LWS 0.8698
534 AOY 0.8696
535 N0Z 0.8694
536 YE7 0.8694
537 8W9 0.8694
538 6TJ 0.8694
539 DER 0.8694
540 SX2 0.8694
541 E9S 0.8694
542 6RQ 0.8693
543 A7N 0.8691
544 KLS 0.8690
545 UKV 0.8690
546 MS0 0.8689
547 AJY 0.8688
548 V2Z 0.8688
549 BG6 0.8688
550 HRD 0.8687
551 AH9 0.8687
552 4GP 0.8686
553 GNJ 0.8685
554 F6P 0.8684
555 CK1 0.8682
556 A5Q 0.8680
557 1HN 0.8679
558 JP2 0.8678
559 NE2 0.8677
560 6PB 0.8676
561 27B 0.8676
562 GGB 0.8675
563 PRZ 0.8675
564 7MU 0.8675
565 ZIP 0.8674
566 9AP 0.8674
567 67Y 0.8673
568 3AE 0.8671
569 RQD 0.8669
570 S62 0.8667
571 0XR 0.8667
572 6H2 0.8666
573 272 0.8664
574 TID 0.8663
575 1PS 0.8663
576 CX4 0.8662
577 ONH 0.8662
578 1KN 0.8657
579 CS2 0.8656
580 3A9 0.8654
581 JBZ 0.8653
582 LDR 0.8653
583 ATX 0.8651
584 NU3 0.8651
585 JRB 0.8651
586 JRO 0.8651
587 KYA 0.8650
588 HNK 0.8650
589 K82 0.8650
590 JR2 0.8648
591 KDG 0.8647
592 DEW 0.8646
593 GJP 0.8646
594 3AK 0.8645
595 LUM 0.8642
596 HNE 0.8642
597 HNH 0.8640
598 U14 0.8639
599 MR5 0.8636
600 HIC 0.8636
601 KMY 0.8635
602 3R6 0.8634
603 M3P 0.8632
604 3ZB 0.8632
605 4RU 0.8629
606 VFJ 0.8626
607 ABF 0.8625
608 KDV 0.8624
609 NGA 0.8623
610 AHN 0.8621
611 FBB 0.8618
612 LDP 0.8616
613 KCH 0.8616
614 DXP 0.8615
615 LI7 0.8614
616 7OD 0.8612
617 8G0 0.8611
618 N2I 0.8609
619 J6W 0.8609
620 1DR 0.8606
621 0F3 0.8605
622 6L6 0.8603
623 15E 0.8602
624 J1K 0.8599
625 ING 0.8599
626 NDD 0.8596
627 NYJ 0.8595
628 3W8 0.8592
629 4TP 0.8591
630 4VY 0.8588
631 DNF 0.8584
632 L46 0.8583
633 LYS 0.8580
634 BGP 0.8579
635 PLP 0.8579
636 3L1 0.8577
637 96R 0.8576
638 GRQ 0.8575
639 TCC 0.8574
640 P3S 0.8573
641 SB7 0.8562
642 E4P 0.8559
643 PHE 0.8558
644 K2T 0.8542
645 8V8 0.8539
646 TYE 0.8537
647 DJN 0.8523
648 1KP 0.8522
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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