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Receptor
PDB id Resolution Class Description Source Keywords
3EEL 1.95 Å EC: 1.5.1.3 CANDIDA GLABRATA DIHYDROFOLATE REDUCTASE COMPLEXED WITH 2,4- [3-METHYL-3-(3-METHOXY-5-(3,5-DIMETHYLPHENYL)PHENYL)PROP-1-M ETHYLPYRIMIDINE(UCP11153TM) AND NADPH CANDIDA GLABRATA ENZYME OXIDOREDUCTASE
Ref.: PROBING THE ACTIVE SITE OF CANDIDA GLABRATA DIHYDRO REDUCTASE WITH HIGH RESOLUTION CRYSTAL STRUCTURES A SYNTHESIS OF NEW INHIBITORS CHEM.BIOL.DRUG DES. V. 73 62 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
53T A:229;
B:229;
Valid;
Valid;
none;
none;
ic50 = 0.55 nM
386.489 C24 H26 N4 O Cc1cc...
NAP A:228;
B:228;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EEL 1.95 Å EC: 1.5.1.3 CANDIDA GLABRATA DIHYDROFOLATE REDUCTASE COMPLEXED WITH 2,4- [3-METHYL-3-(3-METHOXY-5-(3,5-DIMETHYLPHENYL)PHENYL)PROP-1-M ETHYLPYRIMIDINE(UCP11153TM) AND NADPH CANDIDA GLABRATA ENZYME OXIDOREDUCTASE
Ref.: PROBING THE ACTIVE SITE OF CANDIDA GLABRATA DIHYDRO REDUCTASE WITH HIGH RESOLUTION CRYSTAL STRUCTURES A SYNTHESIS OF NEW INHIBITORS CHEM.BIOL.DRUG DES. V. 73 62 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3EEL ic50 = 0.55 nM 53T C24 H26 N4 O Cc1cc(cc(c....
2 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
3 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
4 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
5 3QLX ic50 = 27 nM QLR C19 H24 N4 O3 CC[C@@H](C....
6 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
7 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
8 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3EEL ic50 = 0.55 nM 53T C24 H26 N4 O Cc1cc(cc(c....
2 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
3 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
4 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
5 3QLX ic50 = 27 nM QLR C19 H24 N4 O3 CC[C@@H](C....
6 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
7 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
8 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4H97 ic50 = 22 nM 53S C23 H24 N4 O Cc1ccc(cc1....
2 3EEL ic50 = 0.55 nM 53T C24 H26 N4 O Cc1cc(cc(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 53T; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 53T 1 1
2 53S 0.774648 1
3 53R 0.75 1
4 52V 0.653846 1
5 53V 0.653846 1
6 06U 0.505747 0.916667
7 06W 0.505747 0.916667
8 11F 0.465116 1
9 18H 0.453488 1
10 18G 0.431818 0.977778
11 QLR 0.402439 0.86
Ligand no: 2; Ligand: NAP; Similar ligands found: 123
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 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EEL; Ligand: 53T; Similar sites found with APoc: 179
This union binding pocket(no: 1) in the query (biounit: 3eel.bio2) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 1WUW TSU None
3 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO None
4 2EFX NFA 1.76211
5 1H5R THM 1.76211
6 6AA8 NAD 1.76211
7 1H5T TYD 1.76211
8 1LVW TYD 1.76211
9 5GP0 GPP 2.01342
10 2X1E X1E 2.20264
11 1T5C ADP 2.20264
12 6MVU K4V 2.20264
13 4NKW PLO 2.20264
14 5Y0T TAT 2.20264
15 2D6M LBT 2.51572
16 4XT8 TMQ 2.64317
17 4XT8 NAP 2.64317
18 5HWK BEZ 2.64317
19 4Q0A 4OA 2.64317
20 1NJJ ORX 2.64317
21 3G2O SAM 2.67559
22 5WHU SIA GAL GLC 2.68456
23 5WHU SIA 2.68456
24 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.0837
25 3ITJ CIT 3.0837
26 2J0B UDP 3.0837
27 2OBM ADP 3.0837
28 3NOJ PYR 3.0837
29 5KBF CMP 3.0837
30 3KC1 2T6 3.0837
31 3GQT UFO 3.0837
32 2VVG ADP 3.0837
33 1LK7 DER 3.0837
34 3H4T UDP 3.0837
35 3KYG 5GP 5GP 3.0837
36 3VV1 GAL FUC 3.125
37 4XFR CIT 3.27869
38 4IJ6 SEP 3.31754
39 3B6C SDN 3.52423
40 1PIG BGC 3.52423
41 2D2F ADP 3.52423
42 3ZPG 5GP 3.52423
43 3ICS ADP 3.52423
44 5M42 FMN 3.52423
45 2RDE C2E 3.58566
46 1XX6 ADP 3.66492
47 1IS3 LAT 3.7037
48 2FKA BEF 3.87597
49 3W68 4PT 3.96476
50 5LX9 OLB 3.96476
51 1T9D P22 3.96476
52 2PZE ATP 3.96476
53 5WKC TP9 3.96476
54 2IYA UDP 3.96476
55 5G6U TRP 3.96476
56 4WZ6 ATP 3.96476
57 5Y0N ATP 3.96476
58 3BD9 A3P 3.96476
59 2BO4 FLC 4.03023
60 5URY PAM 4.10959
61 5C8W PCG 4.1958
62 2Q8M AMP 4.21687
63 4WBD CIT 4.40529
64 4UP4 GAL NAG 4.40529
65 4ONQ SFG 4.40529
66 1LL2 UPG 4.40529
67 4O08 PO6 4.40529
68 1RYD GLC 4.40529
69 1L5Y BEF 4.51613
70 3KP6 SAL 4.63576
71 1C1D PHE 4.84582
72 5WPJ NDP 4.84582
73 4HE2 AMP 4.84582
74 5OBU ANP 4.84582
75 1BYG STU 4.84582
76 6G3R ADP 5
77 4NC7 I3C 5.05051
78 6ECU SAH 5.06329
79 2AWN ADP 5.28634
80 1BW9 PPY 5.28634
81 3K56 IS3 5.28634
82 1WDK NAD 5.28634
83 2W5P CL8 5.28634
84 2F2U M77 5.28634
85 4OH4 ANP 5.70571
86 4HA9 NDP 5.72687
87 4KVL PLM 5.72687
88 3OCP CMP 5.7554
89 5ZI9 FLC 6.1674
90 1U5R ATP 6.1674
91 2CE7 ADP 6.1674
92 1NU4 MLA 6.18557
93 4RT1 C2E 6.25
94 3AJ4 SEP 6.25
95 5E5U MLI 6.53266
96 2ACV UDP 6.60793
97 3SHR CMP 6.60793
98 5FJJ MAN 6.60793
99 3Q3H UDP 6.60793
100 6BK3 UDP 6.60793
101 2Q0L NAP 6.60793
102 5AJU RP5 7.04846
103 3WQM B29 7.04846
104 1D2E GDP 7.04846
105 4X1T UDP 7.04846
106 5ABU GTG 7.14286
107 4UP3 NDP 7.32484
108 3OF1 CMP 7.48899
109 3V91 UPG 7.90378
110 3KO0 TFP 7.92079
111 3WV6 GAL BGC 7.92952
112 3KYF 5GP 5GP 7.92952
113 2DPY ADP 7.92952
114 4WCX MET 7.92952
115 5NNT DPV 8.10811
116 2YAJ 4HP 8.13953
117 2VOH CIT 8.28025
118 3HWW AKG 8.37004
119 2QV7 ADP 8.37004
120 2J5V PCA 8.37004
121 6G33 5ID 8.37004
122 5KJZ PCG 8.66667
123 5A7Y SAH 8.81057
124 4PPF FLC 8.81057
125 3T03 3T0 8.81057
126 4UCC ZKW 9.2511
127 2Y65 ADP 9.2511
128 2CDU ADP 9.2511
129 6CFC BLG 9.2511
130 1YID ATP 9.2511
131 3HBF UDP 9.69163
132 3RK0 AMP 9.69163
133 3LST SAH 9.69163
134 4YJ1 ADP 10.1322
135 3ZIA ADP 10.1322
136 4NTO 1PW 10.1449
137 4B5W PYR 10.5727
138 5GLN XYP XYP XYP 10.5727
139 5W6Y TRP 10.5727
140 4IP7 FBP 10.5727
141 1APZ ASP 10.6383
142 1NLM UD1 11.0132
143 5Y4R C2E 11.0345
144 1B4B ARG 11.2676
145 3QP8 HL0 11.413
146 2WJH FLC 11.4458
147 5A96 GTP 11.4537
148 4G86 BNT 11.4537
149 2WOE AR6 11.4537
150 5N53 8NB 11.7949
151 1KJ8 GAR 11.8943
152 5XLY C2E 12.0301
153 3ALT MLB 12.1019
154 4CT7 TRP 12.7572
155 6F5W KG1 12.7753
156 6F5Z SAH 13.1148
157 2BS5 BGC GAL FUC 13.3333
158 5NM7 GLY 14.0969
159 2IYF UDP 14.0969
160 1PFK ADP 15.4185
161 5CX6 CDP 15.4185
162 2W41 ADP 15.4185
163 2UZH IPE 15.7576
164 1VKJ A3P 15.7895
165 3PNA CMP 16.2338
166 1GXU 2HP 16.4835
167 2IVD ACJ 20.7048
168 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 21.0526
169 1YQT ADP 21.5859
170 1MVN FMN 24.4019
171 2Y69 CHD 27.907
172 5DXV NAP 30.1282
173 3NRR D16 34.8018
174 3NRR NAP 34.8018
175 4EIL NDP 36.1233
176 4EIL FOL 36.1233
177 5ZCO CHD 36.9565
178 5Z84 CHD 36.9565
179 5W97 CHD 36.9565
Pocket No.: 2; Query (leader) PDB : 3EEL; Ligand: 53T; Similar sites found with APoc: 32
This union binding pocket(no: 2) in the query (biounit: 3eel.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 1H5S TMP 1.76211
2 3TW1 AHN 2.20264
3 1KYZ SAH 2.20264
4 2WW4 ADP 2.64317
5 4YJK URA 2.64317
6 2VWA PTY 2.9703
7 2R4V GSH 3.0837
8 1SKQ GDP 3.0837
9 4BGB ADP 3.0837
10 5HV7 RBL 3.52423
11 3ICT ADP 3.52423
12 2A8Y MTA 3.52423
13 6B3P GLC GLC GLC GLC 3.82775
14 3VGL ANP 3.96476
15 3BJE URA 3.96476
16 2YVJ NAI 3.96476
17 5SYM 71Q 3.96476
18 5GLT BGC GAL NAG GAL 4.40529
19 5H81 NAP 4.40529
20 3B5J 12D 4.84582
21 5OBY ANP 4.84582
22 1WZ1 DNS 4.87805
23 5KL0 G16 5.28634
24 1BXG HCI 5.28634
25 5X2N ALA 6.1674
26 1GPM CIT 7.04846
27 6FYL 3NG 7.04846
28 5FPE 3TR 7.48899
29 5LY1 PPI 8.37004
30 2FT0 ACO 8.81057
31 3B8I OXL 10.1322
32 2CB8 MYA 14.9425
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