Receptor
PDB id Resolution Class Description Source Keywords
4XT7 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF RV2671 FROM MYCOBACTERIUM TUBERCULOSIS WITH NADP+ AND TRIMETHOPRIM MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) TRIMETHOPRIM REDUCTASE STRUCTURAL GENOMICS TB STRUCTURAL CONSORTIUM TBSGC OXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHTS INTO MYCOBACTERIUM TUBERCULOSIS PROTEIN AS A DIHYDROFOLATE REDUCTASE FUNCTIONAL ANA CONTRIBUTING TO PARA-AMINOSALICYLIC ACID RESISTANCE BIOCHEMISTRY V. 55 1107 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:304;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
GOL A:303;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
NAP A:301;
 Valid;
 none;
 submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
TOP A:302;
 Valid;
 none;
 ic50 = 93.5 uM
290.318 C14 H18 N4 O3 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XT8 1.95 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF RV2671 FROM MYCOBACTERIUM TUBERCULOSIS WITH NADP+ AND TRIMETREXATE MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) TRIMETREXATE REDUCTASE STRUCTURAL GENOMICS TB STRUCTURAL CONSORTIUM TBSGC OXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHTS INTO MYCOBACTERIUM TUBERCULOSIS PROTEIN AS A DIHYDROFOLATE REDUCTASE FUNCTIONAL ANA CONTRIBUTING TO PARA-AMINOSALICYLIC ACID RESISTANCE BIOCHEMISTRY V. 55 1107 2016
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4XT8 ic50 = 0.28 uM TMQ C19 H24 N5 O3 Cc1c(ccc2c....
2 4XT4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4XT7 ic50 = 93.5 uM TOP C14 H18 N4 O3 COc1cc(cc(....
4 4XT6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 4XT5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 4XRB - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4XT8 ic50 = 0.28 uM TMQ C19 H24 N5 O3 Cc1c(ccc2c....
2 4XT4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4XT7 ic50 = 93.5 uM TOP C14 H18 N4 O3 COc1cc(cc(....
4 4XT6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 4XT5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 4XRB - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4XT8 ic50 = 0.28 uM TMQ C19 H24 N5 O3 Cc1c(ccc2c....
2 4XT4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4XT7 ic50 = 93.5 uM TOP C14 H18 N4 O3 COc1cc(cc(....
4 4XT6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 4XT5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 4XRB - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; 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
Ligand no: 2; Ligand: TOP; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 TOP 1 1
2 KUP 0.607143 0.93617
3 DH3 0.540541 0.807018
4 MUJ 0.492754 0.918367
5 31I 0.421053 0.730159
6 XCF 0.417722 0.886792
7 I2H 0.417722 0.886792
8 R0Y 0.416667 0.707692
9 OWM 0.416667 0.707692
10 OWS 0.401961 0.730159
11 53I 0.4 0.707692
12 53J 0.4 0.707692
13 RAR 0.4 0.69697
Similar Ligands (3D)
Ligand no: 1; 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
Ligand no: 2; Ligand: TOP; Similar ligands found: 158
No: Ligand Similarity coefficient
1 4P8 0.9347
2 LI4 0.9250
3 LVE 0.9203
4 KTM 0.9186
5 5AV 0.9175
6 TCW 0.9175
7 ON1 0.9144
8 NOJ BGC 0.9129
9 QC1 0.9083
10 1OX 0.9073
11 INI 0.9055
12 DGO Z61 0.9050
13 4VT 0.9049
14 AEY 0.9046
15 P1Y 0.9034
16 PU2 0.9022
17 JE7 0.9013
18 MG7 0.9008
19 LJ4 0.8980
20 DS8 0.8946
21 Q11 0.8937
22 6LW AHR 0.8935
23 CJZ 0.8928
24 TYP 0.8921
25 0RU 0.8920
26 4JV 0.8920
27 F9W 0.8919
28 E3Y 0.8918
29 4Y2 0.8913
30 AHR AHR 0.8909
31 DE7 0.8908
32 GLC GLA 0.8900
33 E44 0.8889
34 EMU 0.8883
35 1Q4 0.8883
36 6XC 0.8862
37 50Q 0.8857
38 F0C 0.8850
39 M23 0.8848
40 7XX 0.8848
41 6UW 0.8847
42 QRP 0.8845
43 BK1 0.8845
44 D2M 0.8842
45 4L2 0.8840
46 S0I 0.8839
47 GLC IFM 0.8837
48 Z2T 0.8833
49 EDG AHR 0.8830
50 HO4 0.8829
51 A4V 0.8827
52 GMP 0.8826
53 C5Q 0.8826
54 LVB 0.8821
55 5ID 0.8821
56 MGI 0.8815
57 HA6 0.8815
58 89U 0.8810
59 12R 0.8809
60 2FA 0.8807
61 69K 0.8803
62 I0D 0.8803
63 BC3 0.8802
64 C3G 0.8798
65 AX4 0.8797
66 SCE 0.8796
67 27M 0.8794
68 WCU 0.8793
69 PCG 0.8786
70 IMK 0.8786
71 M0Y 0.8786
72 8MF 0.8784
73 94M 0.8778
74 QRQ 0.8766
75 XYP XIM 0.8762
76 FVV 0.8760
77 5R9 0.8754
78 XYP XYP 0.8745
79 5F7 0.8743
80 GLC BGC 0.8742
81 43F 0.8737
82 35G 0.8734
83 2H4 0.8731
84 GLA BEZ 0.8731
85 JA3 0.8728
86 XYS XYS 0.8725
87 TQ4 0.8715
88 7WD 0.8714
89 CMP 0.8711
90 FGQ 0.8710
91 FYJ 0.8709
92 XDH 0.8706
93 HAJ 0.8694
94 GLA GAL 0.8694
95 ADN 0.8694
96 YX0 0.8694
97 147 0.8693
98 GLC GLC 0.8693
99 MAN IFM 0.8686
100 1TD 0.8683
101 XYP XYS 0.8681
102 GLC 7LQ 0.8678
103 9W7 0.8677
104 GDQ GLC 0.8677
105 IWH 0.8675
106 BGC BGC 0.8673
107 FLF 0.8670
108 2L2 0.8668
109 BGC GLC 0.8668
110 6SZ 0.8667
111 3N3 0.8667
112 7W7 0.8664
113 EZB 0.8662
114 GAT 0.8658
115 4EU 0.8657
116 3AK 0.8655
117 AJ6 0.8650
118 BIE 0.8648
119 VIB 0.8646
120 7VF 0.8646
121 5I5 0.8645
122 D5F 0.8644
123 IM4 0.8644
124 NIP 0.8640
125 T62 0.8635
126 53X 0.8633
127 AX8 0.8631
128 YUG 0.8630
129 BMA GLA 0.8630
130 DX6 0.8625
131 NXB 0.8624
132 LOX XYP 0.8623
133 ZT2 0.8620
134 4KN 0.8619
135 FL9 0.8618
136 KS5 0.8617
137 WL3 0.8616
138 TCL 0.8613
139 LRT 0.8609
140 6BD 0.8604
141 1JF 0.8602
142 N22 0.8602
143 6SW 0.8596
144 XDI 0.8591
145 PFT 0.8590
146 CHJ 0.8582
147 DZ1 0.8571
148 RNK 0.8570
149 D2S 0.8565
150 HZ8 0.8563
151 340 0.8555
152 EUN 0.8547
153 QTS 0.8543
154 51P 0.8538
155 SP1 0.8535
156 IKY 0.8529
157 9MR 0.8516
158 NWL 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XT8; Ligand: TMQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4xt8.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4XT8; Ligand: TMQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4xt8.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4XT8; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4xt8.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4XT8; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4xt8.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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