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Receptor
PDB id Resolution Class Description Source Keywords
1DF7 1.7 Å EC: 1.5.1.3 DIHYDROFOLATE REDUCTASE OF MYCOBACTERIUM TUBERCULOSIS COMPLE NADPH AND METHOTREXATE MYCOBACTERIUM TUBERCULOSIS DIHYDROFOLATE REDUCTASE STRUCTURE-BASED INHIBITOR DESIGN FOLATEANALOGS ROSSMANN FOLD NICOTINAMIDE ADENINE DINUCLEOMETHOTREXATE TUBERCULOSIS OXIDOREDUCTASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF M. TUBERCULOSIS DIHY REDUCTASE REVEALS OPPORTUNITIES FOR THE DESIGN OF N TUBERCULOSIS DRUGS. J.MOL.BIOL. V. 295 307 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:502;
A:503;
A:504;
A:505;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MTX A:501;
Valid;
none;
Ki = 11 nM
454.439 C20 H22 N8 O5 CN(Cc...
NDP A:500;
Valid;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
SO4 A:506;
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
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 (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
2 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
4 1DF7 Ki = 11 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
5 5JA3 ic50 = 173 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
6 1DG7 Ki = 187 nM WRB C14 H20 Br N5 O2 CC1(N=C(N=....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4KL9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 4KNE Kd = 1.26 uM 1CY C11 H14 Cl N5 CC1(N=C(N=....
3 4KM2 Kd = 0.82 uM TOP C14 H18 N4 O3 COc1cc(cc(....
4 4KLX - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
5 4KM0 Kd = 0.91 uM CP6 C12 H13 Cl N4 CCc1c(c(nc....
6 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
7 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
9 1DF7 Ki = 11 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
10 5JA3 ic50 = 173 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
11 1DG7 Ki = 187 nM WRB C14 H20 Br N5 O2 CC1(N=C(N=....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4KL9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 4KNE Kd = 1.26 uM 1CY C11 H14 Cl N5 CC1(N=C(N=....
3 4KM2 Kd = 0.82 uM TOP C14 H18 N4 O3 COc1cc(cc(....
4 4KLX - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
5 4KM0 Kd = 0.91 uM CP6 C12 H13 Cl N4 CCc1c(c(nc....
6 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
7 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
9 1DF7 Ki = 11 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
10 5JA3 ic50 = 173 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
11 1DG7 Ki = 187 nM WRB C14 H20 Br N5 O2 CC1(N=C(N=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MTX; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 MTX 1 1
2 3BI 0.783505 0.884058
3 2MX 0.778947 0.924242
4 04J 0.663043 0.870968
5 MT1 0.632653 0.968254
6 MOT 0.534653 0.923077
7 COP 0.453782 0.815385
8 FOL 0.410714 0.779412
Ligand no: 2; Ligand: NDP; Similar ligands found: 172
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 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
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 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
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: 181
This union binding pocket(no: 1) in the query (biounit: 2cig.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 5NNT DPV None
3 3KO0 TFP None
4 3OF1 CMP None
5 4X9D U5P None
6 1LK7 DER None
7 5TVI MYR None
8 5WHU SIA 1.34228
9 5WHU SIA GAL 1.34228
10 5A96 GTP 1.88679
11 3NOJ PYR 1.88679
12 3KC1 2T6 1.88679
13 6BR7 BEF 2.25564
14 2FKA BEF 2.32558
15 2J0B UDP 2.51572
16 4A59 AMP 2.51572
17 5HWK BEZ 2.51572
18 6FYL 3NG 2.51572
19 1NJJ ORX 2.51572
20 3QP8 HL0 2.51572
21 1HYH NAD 2.51572
22 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.14465
23 5NFB 8VT 3.14465
24 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.14465
25 2F2U M77 3.14465
26 6FOF LAT 3.14465
27 5TSH ANP 3.14465
28 4Y4V DAL 3.14465
29 4WGF HX2 3.14465
30 5KBF CMP 3.14465
31 3V8S 0HD 3.14465
32 2EG5 SAH 3.14465
33 4V1F BQ1 3.48837
34 4NTO 1PW 3.77358
35 4MGA 27L 3.77358
36 4BQS K2Q 3.77358
37 4IF4 BEF 3.77358
38 4UP3 NDP 3.77358
39 2OBM ADP 3.77358
40 1XX6 ADP 3.77358
41 3HWW AKG 3.77358
42 1VKJ A3P 3.77358
43 5HYR EST 3.77358
44 2BO4 FLC 3.77358
45 4MO4 ACP 3.77358
46 1U5R ATP 3.77358
47 2QA8 GEN 3.77358
48 1W8S FBP 3.77358
49 3KN5 ANP 3.77358
50 3GWZ SAH 3.77358
51 5DXE EST 3.77358
52 3BU1 HSM 4.05405
53 2HHP FLC 4.40252
54 4IA6 EIC 4.40252
55 1Q19 SSC 4.40252
56 1TV5 N8E 4.40252
57 5T96 79J 4.40252
58 5XHA FRU 4.40252
59 5VCM UDP 4.40252
60 3GQT UFO 4.40252
61 1D8C GLV 4.40252
62 4TQK NAG 4.40252
63 1QW9 KHP 4.40252
64 4RHP PEF 4.68085
65 2WCJ M21 4.96454
66 2GWH PCI 5.03145
67 5AHO TLA 5.03145
68 5GLN XYP XYP XYP 5.03145
69 2Z49 AMG 5.03145
70 5V3Y 5V8 5.03145
71 2FFU UDP 5.03145
72 2HZL PYR 5.03145
73 6B2M COA 5.03145
74 4UYG 73B 5.09554
75 4XT8 TMQ 5.66038
76 4XT8 NAP 5.66038
77 5E5U MLI 5.66038
78 3EYK EYK 5.66038
79 2PZE ATP 5.66038
80 6F5W KG1 5.66038
81 3U1T MLI 5.66038
82 5AJU RP5 5.66038
83 1NE6 SP1 5.66038
84 5O74 GDP 5.66038
85 3PLS ANP 5.66038
86 4QAR ADE 5.66038
87 43CA NPO 5.98291
88 1U26 IHS 6.28931
89 4XFR CIT 6.28931
90 2J5V PCA 6.28931
91 2ZJ5 ADP 6.28931
92 2QGI UDP 6.28931
93 4UCC ZKW 6.28931
94 1NHZ 486 6.28931
95 1M2Z BOG 6.28931
96 4UHL VFV 6.28931
97 2WQN ADP 6.28931
98 1YBH P22 6.28931
99 1ZDU P3A 6.28931
100 3BD9 A3P 6.28931
101 5C8W PCG 6.29371
102 4G86 BNT 6.91824
103 4KVL PLM 6.91824
104 3E70 GDP 6.91824
105 4YJ1 ADP 6.91824
106 4DDY DN6 6.91824
107 3K56 IS3 6.91824
108 3G2Y GF4 6.91824
109 2Q0L NAP 6.91824
110 4LRJ ANP 6.91824
111 2VOH CIT 7.00637
112 2EFX NFA 7.54717
113 4B5W PYR 7.54717
114 5LY1 PPI 7.54717
115 1T9D P22 7.54717
116 2VVG ADP 7.54717
117 5XQL C2E 7.54717
118 5WKC TP9 7.54717
119 2WW4 ADP 7.54717
120 2Q8M AMP 7.54717
121 3W68 4PT 8.1761
122 2A19 ANP 8.1761
123 3C0G 3AM 8.1761
124 3CBG SAH 8.1761
125 1B4B ARG 8.4507
126 1GEG GLC 8.80503
127 4HA9 NDP 8.80503
128 2ACV UDP 8.80503
129 1EYQ NAR 8.80503
130 1PJS NAD 8.80503
131 3B8I OXL 9.43396
132 2NUN ADP 9.43396
133 1QZZ SAM 9.43396
134 2RDE C2E 9.43396
135 4OAR 2S0 9.43396
136 6B21 C9V 9.43396
137 2AWN ADP 10.0629
138 3ZIA ADP 10.0629
139 2X1E X1E 10.0629
140 3I53 SAH 10.0629
141 2QJY SMA 10.0629
142 3BRE C2E 10.6918
143 2BS5 BGC GAL FUC 11.1111
144 5GLT BGC GAL NAG GAL 11.9497
145 3B6C SDN 11.9497
146 5WPJ NDP 11.9497
147 1KJ8 GAR 12.5786
148 1PIG BGC 12.5786
149 2CDU ADP 12.5786
150 5URY PAM 13.0137
151 6CED EYA 13.0841
152 2QV7 ADP 13.2075
153 4O08 PO6 13.8365
154 1RJW ETF 13.8365
155 3GCM 5GP 14.6341
156 4USI AKG 14.9351
157 5FJJ MAN 15.0943
158 4XDA RIB 15.0943
159 5AJP UDP 15.0943
160 3U7S 017 15.1515
161 5ZCO CHD 15.3061
162 5Z84 CHD 15.3061
163 5W97 CHD 15.3061
164 4WBD CIT 16.9811
165 2CE7 ADP 16.9811
166 5C9P FUC 17.6101
167 2IYF UDP 18.239
168 3CX5 SMA 18.5185
169 1GXU 2HP 18.6813
170 3CXH SMA 18.75
171 3ICS ADP 18.8679
172 3ICT ADP 18.8679
173 2D7I UDP 19.4969
174 4RLT FSE 19.7279
175 3NRR NAP 21.3836
176 3NRR D16 21.3836
177 3ITJ CIT 21.3836
178 1YQT ADP 26.4151
179 5DXV NAP 37.1795
180 4EIL FOL 44.0252
181 4EIL NDP 44.0252
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