-->
Receptor
PDB id Resolution Class Description Source Keywords
4WZH 2.12 Å EC: 1.3.98.1 DIHYDROOROTATE DEHYDROGENASE FROM LEISHMANIA VIANNIA BRAZILI LEISHMANIA BRAZILIENSIS DIHYDROOROTATE DEHYDROGENASE OXIDOREDUCTASE
Ref.: RECOMBINANT PRODUCTION, CRYSTALLIZATION AND CRYSTAL STRUCTURE DETERMINATION OF DIHYDROOROTATE DEHYDROGE LEISHMANIA (VIANNIA) BRAZILIENSIS. ACTA CRYSTALLOGR.,SECT.F V. 71 547 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN B:401;
A:401;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL B:402;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
EPE A:402;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WZH 2.12 Å EC: 1.3.98.1 DIHYDROOROTATE DEHYDROGENASE FROM LEISHMANIA VIANNIA BRAZILI LEISHMANIA BRAZILIENSIS DIHYDROOROTATE DEHYDROGENASE OXIDOREDUCTASE
Ref.: RECOMBINANT PRODUCTION, CRYSTALLIZATION AND CRYSTAL STRUCTURE DETERMINATION OF DIHYDROOROTATE DEHYDROGE LEISHMANIA (VIANNIA) BRAZILIENSIS. ACTA CRYSTALLOGR.,SECT.F V. 71 547 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4WZH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3C3N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2E6D - FUM C4 H4 O4 C(=C/C(=O)....
3 4WZH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1JQX Kd = 95 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
5 1JQV Kd = 117 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
6 2DOR - ORO C5 H4 N2 O4 C1=C(NC(=O....
7 1DOR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1JRB Kd = 1450 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
9 1JUE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1OVD Kd = 7.6 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
11 1JRC Kd = 44 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
12 2BX7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 2BSL Kd = 8 uM DHB C7 H6 O4 c1cc(c(cc1....
14 1JUB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 4EF8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3MJY Ki = 82.8 uM IJZ C5 H5 N3 O4 C1(=C(NC(=....
17 4EF9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 3MHU Ki = 212.93 uM EJZ C5 H3 N3 O6 C1(=C(NC(=....
19 3TQ0 - FUM C4 H4 O4 C(=C/C(=O)....
20 2B4G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 5XFV Kd = 0.000000012 uM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3C3N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2E6D - FUM C4 H4 O4 C(=C/C(=O)....
3 4WZH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1JQX Kd = 95 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
5 1JQV Kd = 117 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
6 2DOR - ORO C5 H4 N2 O4 C1=C(NC(=O....
7 1DOR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1JRB Kd = 1450 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
9 1JUE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1OVD Kd = 7.6 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
11 1JRC Kd = 44 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
12 2BX7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 2BSL Kd = 8 uM DHB C7 H6 O4 c1cc(c(cc1....
14 1JUB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 4EF8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3MJY Ki = 82.8 uM IJZ C5 H5 N3 O4 C1(=C(NC(=....
17 4EF9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 3MHU Ki = 212.93 uM EJZ C5 H3 N3 O6 C1(=C(NC(=....
19 3TQ0 - FUM C4 H4 O4 C(=C/C(=O)....
20 2B4G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 5XFV Kd = 0.000000012 uM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 3OIX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WZH; Ligand: FMN; Similar sites found with APoc: 208
This union binding pocket(no: 1) in the query (biounit: 4wzh.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5O0Z 9GB None
2 6BKL RIM None
3 3G6M CFF 1.15274
4 2OEM 1AE 1.44092
5 2OO0 PLP 1.44092
6 1H5S TMP 1.70648
7 4A3U FMN 1.72911
8 2ZRU FMN 1.72911
9 4O48 ASP 1.80723
10 2FAR DTP 1.94175
11 5VLQ ANP 2.01729
12 4XP7 FNR 2.02312
13 3KRU FMN 2.04082
14 5KZD RCJ 2.04778
15 1NE7 AGP 2.07612
16 2JK0 ASP 2.15385
17 1VMK GUN 2.16606
18 3W9Z FMN 2.17391
19 1C3X 8IG 2.25564
20 5OCS FMN 2.30548
21 2HSA FMN 2.30548
22 5ULJ 0WD 2.30548
23 2BTM PGA 2.38095
24 6BVE PGA 2.44898
25 1M5W DXP 2.46914
26 4TMC FMN 2.59366
27 4JIQ 1L5 2.59366
28 4JIQ FMN 2.59366
29 6BFG FMN 2.59366
30 4TMC HBA 2.59366
31 2R14 FMN 2.59366
32 1PS9 FMN 2.59366
33 2R14 TXD 2.59366
34 2H8Z FMN 2.59366
35 2H8Z 8CM 2.59366
36 1P4C FMN 2.59366
37 4CW5 FMN 2.64317
38 3BP1 GUN 2.75862
39 1OYB HBA 2.88184
40 1OYB FMN 2.88184
41 4Z87 5GP 2.88184
42 5W6Y TRP 2.88184
43 3EXS 5RP 3.16742
44 5AHN IMP 3.17003
45 4K7O EKZ 3.17003
46 1NX4 AKG 3.17003
47 4YRY FAD 3.17003
48 2GJN FMN 3.35366
49 2GJN NIS 3.35366
50 4QNW FMN 3.45821
51 2AJ4 GLA 3.45821
52 3CTL S6P 3.4632
53 5EYW PGA 3.61446
54 3ATY FMN 3.7464
55 3D04 SAK 3.77358
56 4PU6 ASP 3.81679
57 4CUB GAL NAG 3.82514
58 4UTU LRY 3.93013
59 4UTW RFW 3.93013
60 4EWN 0VR 3.95257
61 5AZC PGT 4
62 3BW2 FMN 4.03458
63 1VYP FMN 4.03458
64 1VYP TNF 4.03458
65 2AWN ADP 4.03458
66 4IXH IMP 4.03458
67 3HQP FDP 4.03458
68 2Z6I FMN 4.21687
69 4USF 6UI 4.27632
70 4K91 SIN 4.33526
71 1QDS PGA 4.38247
72 1TRD PGH 4.4
73 1Z42 FMN 4.43787
74 1Z41 FMN 4.43787
75 1Z48 FMN 4.43787
76 1Z44 FMN 4.43787
77 2XHK AKG 4.5045
78 2Z6J FMN 4.51807
79 1KBJ FMN 4.61095
80 4M5P FMN 4.61095
81 1KBI PYR 4.61095
82 1KBI FMN 4.61095
83 3GL0 HXX 4.61095
84 1YBH P22 4.61095
85 2IMG MLT 4.63576
86 3B9Q MLI 4.63576
87 1T9D P22 4.72674
88 2RDT FMN 4.89914
89 2RDT 2RD 4.89914
90 1OFD AKG 4.89914
91 1OFD FMN 4.89914
92 4NTM 2K8 4.95868
93 4NTK ZSP 4.95868
94 3QH2 3NM 4.97738
95 3UDG TMP 4.98339
96 1Y2F WAI 5.03597
97 4I9A NCN 5.18732
98 3TAO PGH 5.24345
99 2Y88 2ER 5.32787
100 1BO4 COA 5.35714
101 5HWV MBN 5.38462
102 3ISN EDM 5.4755
103 5O0X FAD 5.49828
104 5V3D FCN 5.51724
105 1D1Q 4NP 5.59006
106 1VHN FMN 5.66038
107 4JEJ 1GP 5.7377
108 6BKA FMN 5.76369
109 2GOU FMN 5.76369
110 1ME8 RVP 5.76369
111 2C6Q NDP 5.76369
112 2C6Q IMP 5.76369
113 2XZ9 PYR 5.8642
114 4YMZ 13P 5.9761
115 2V2G BEZ 6.00858
116 5Z2F PDC 6.03774
117 1LYX PGA 6.04839
118 3B0P FMN 6.05187
119 2Q3R FMN 6.05187
120 2YKX AKG 6.05187
121 2YPI PGA 6.07287
122 2HK9 ATR 6.18182
123 3ITJ CIT 6.21302
124 2GKS ADP 6.34006
125 1XXA ARG 6.41026
126 2FJK 13P 6.55738
127 2Q3O FMN 6.62824
128 3G5N PB2 6.62824
129 5KJW 53C 6.62824
130 5AHM IMP 6.62824
131 2QMC GTB 6.62824
132 1PVN MZP 6.64894
133 2F6U CIT 6.83761
134 2DBX GLU 6.84211
135 4N02 FNR 6.91643
136 4PPF FLC 6.91643
137 2G50 PYR 6.91643
138 4V15 PLP 6.91643
139 2C49 ADN 6.95364
140 1XSE NDP 7.11864
141 2HBL AMP 7.20461
142 4M26 AKG 7.20461
143 1SW0 PGA 7.25806
144 1XXR MAN 7.45342
145 5TCI MLI 7.4928
146 1W8S FBP 7.60456
147 4JGT PYR 7.69231
148 2WQ4 SFU 7.69231
149 1GVF PGH 7.69231
150 1Y13 BIO 7.73481
151 3GLC R5P 7.79661
152 6DVH FMN 8.06916
153 2RI1 GLP 8.08511
154 1Q6O LG6 8.33333
155 4AF0 IMP 8.35735
156 6B9T 2HE 8.35735
157 5A5W GUO 8.69565
158 2NLI FMN 8.93372
159 2NLI LAC 8.93372
160 1FDJ 13P 8.93372
161 3AXK NDP 8.93372
162 1FDJ 2FP 8.93372
163 4RYV ZEA 9.03226
164 1ICP FMN 9.2219
165 3O2K DST 9.2219
166 5J5R 6G1 9.2219
167 5J5R IMP 9.2219
168 1VKF CIT 9.57447
169 1TV5 FMN 9.79827
170 1TV5 ORO 9.79827
171 2FLI DX5 10
172 2WD7 VGD 10.0746
173 2JFQ DGL 10.1399
174 5V6F MAN BMA MAN 10.1449
175 4Q4K FMN 10.3641
176 4Z0G 5GP 10.3746
177 1ZFJ IMP 10.6628
178 4NAE 1GP 10.6667
179 3HF3 FMN 10.951
180 3K7S R52 11.7318
181 2X5F PLP 12.3919
182 3A76 SPD 13.0682
183 1NBU PH2 13.4454
184 4A34 FUL 13.6054
185 4BI7 PGA 13.6187
186 3OVR 5SP 14.0351
187 1AL8 FMN 15.5989
188 1AL8 DHP 15.5989
189 2YLD CMO 15.748
190 5GVH FMN 16.5605
191 5CSS G3P 18.5841
192 1M26 GAL A2G 18.797
193 1TB3 FMN 21.902
194 1GTE IUR 23.3429
195 1GTE FMN 23.3429
196 4ORM ORO 31.1239
197 4ORM FMN 31.1239
198 4ORM 2V6 31.1239
199 1ZOY UQ1 35
200 1F76 FMN 35.7143
201 4IGH ORO 41.2104
202 4IGH 1EA 41.2104
203 4IGH FMN 41.2104
204 1UUO FMN 42.9395
205 1UUO ORO 42.9395
206 1UUO BRF 42.9395
207 1EP2 FMN 45.6592
208 1EP2 ORO 45.6592
Pocket No.: 2; Query (leader) PDB : 4WZH; Ligand: FMN; Similar sites found with APoc: 79
This union binding pocket(no: 2) in the query (biounit: 4wzh.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5C2N NAG None
2 5WXU FLC 2.01729
3 1I82 BGC BGC 2.1164
4 5LQ8 GB 2.12766
5 1BWV CAP 2.17391
6 3WGT FAD 2.30548
7 1F6D UDP 2.39362
8 4D9C PMP 2.63158
9 4C1W SLT 2.65957
10 2ZTG A5A 2.88184
11 3PDT ADP 2.90909
12 5W75 SUC 3.06122
13 3KDN CAP 3.17003
14 3QPB URA 3.19149
15 4HE2 AMP 3.5503
16 2YIP YIO 3.62319
17 1UJP CIT 3.69004
18 3VGL ANP 3.73832
19 2OG2 MLI 4.03458
20 5B3A 0JO 4.03458
21 3E3U NVC 4.06091
22 3KIH GDL 4.12371
23 3NZ1 3NY 4.21456
24 1JP4 AMP 4.22078
25 3ZZH NLG 4.23453
26 2BLE 5GP 4.32277
27 1TIQ COA 4.44444
28 5DNK SAH 4.61095
29 1SQL GUN 4.79452
30 5GJO PLP 4.89914
31 1DJN FMN 4.89914
32 5N9Z CAP 5.03597
33 5OYA CAP 5.03597
34 6GNO XDI 5.18518
35 2PP3 LGT 5.18732
36 5JBX MLI 5.36398
37 5CIC 51R 5.55556
38 3A75 GLU 5.94595
39 1IR2 CAP 6.05187
40 4CP8 MLI 6.05187
41 4B1L FRU 6.06061
42 4TWL ASC 6.09756
43 1JCM 137 6.17761
44 4IEE AGS 6.34006
45 5OCG 9R5 6.34921
46 1TL2 NDG 6.35593
47 5WS9 OXL 6.62824
48 4B5W PYR 6.64062
49 2OL1 UMP 6.80272
50 1CX9 NHP 6.91643
51 3KIF GDL 7.54717
52 4HKP 16B 7.69231
53 5TDF 7A3 8.02469
54 4NPT 017 8.08081
55 1UZD CAP 8.20895
56 5DYO FLU 8.25688
57 5D3X 4IP 8.38323
58 1APZ ASP 8.64198
59 1WDD CAP 8.93372
60 1OX5 1PR 8.93372
61 1FRW GTP 9.27835
62 2WCV FUC 9.28571
63 3QMN A3P 9.30233
64 3SHR CMP 9.699
65 3AI8 HNQ 10.1562
66 1IR1 CAP 10.5691
67 2IDO TMP 12.0482
68 3N9R TD3 12.0521
69 4RW3 IPD 12.5828
70 5W97 CHD 13.5593
71 3H0L ADP 13.8298
72 1UZH CAP 14.7541
73 2V67 CAP 17.1429
74 2V6A CAP 17.1429
75 2V68 CAP 17.1429
76 2VDH CAP 17.1429
77 2V63 CAP 17.1429
78 1UGX GAL MGC 18.797
79 1RBL CAP 22.9358
APoc FAQ
Feedback