Receptor
PDB id Resolution Class Description Source Keywords
5DRB 1.65 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF WNK1 IN COMPLEX WITH WNK463 RATTUS NORVEGICUS KINASE INHIBITOR COMPLEX TRANSFERASE-TRANSFERASE INHIBITO
Ref.: SMALL-MOLECULE WNK INHIBITION REGULATES CARDIOVASCU RENAL FUNCTION. NAT.CHEM.BIOL. V. 12 896 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5FJ A:501;
Valid;
none;
Kd = 3.71 nM
463.456 C21 H24 F3 N7 O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DRB 1.65 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF WNK1 IN COMPLEX WITH WNK463 RATTUS NORVEGICUS KINASE INHIBITOR COMPLEX TRANSFERASE-TRANSFERASE INHIBITO
Ref.: SMALL-MOLECULE WNK INHIBITION REGULATES CARDIOVASCU RENAL FUNCTION. NAT.CHEM.BIOL. V. 12 896 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 5DRB Kd = 3.71 nM 5FJ C21 H24 F3 N7 O2 CC(C)(C)NC....
2 5WDY - A6S C28 H30 F N3 O COc1cccc(c....
3 5TF9 Kd = 4.4 uM 7AV C26 H22 Cl N3 O2 S CNc1nc(cs1....
4 5WE8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 5DRB Kd = 3.71 nM 5FJ C21 H24 F3 N7 O2 CC(C)(C)NC....
2 5WDY - A6S C28 H30 F N3 O COc1cccc(c....
3 5TF9 Kd = 4.4 uM 7AV C26 H22 Cl N3 O2 S CNc1nc(cs1....
4 5WE8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 5DRB Kd = 3.71 nM 5FJ C21 H24 F3 N7 O2 CC(C)(C)NC....
2 5WDY - A6S C28 H30 F N3 O COc1cccc(c....
3 5TF9 Kd = 4.4 uM 7AV C26 H22 Cl N3 O2 S CNc1nc(cs1....
4 5WE8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5FJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5FJ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DRB; Ligand: 5FJ; Similar sites found: 213
This union binding pocket(no: 1) in the query (biounit: 5drb.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1DZK PRZ 0.001809 0.4658 None
2 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.006119 0.4521 None
3 4ZYB 4SQ 0.04612 0.40232 None
4 2CDO GAL AAL GAL AAL GAL AAL 0.00008469 0.57506 1.25
5 1BHX ASP PHE GLU GLU ILE 0.006788 0.44973 1.90476
6 4RW3 TDA 0.01787 0.43634 2.06186
7 1VPD TLA 0.01926 0.43559 2.06186
8 1TQP ATP 0.0000029 0.56572 2.12766
9 2OVD DAO 0.02737 0.42675 2.1978
10 2X1L MET 0.04224 0.4176 2.4055
11 5HJM HSL 0.00419 0.45123 2.74914
12 4LH7 NMN 0.04741 0.41467 2.74914
13 2EG5 SAH 0.02997 0.40877 2.74914
14 4EWN 0VR 0.02883 0.40646 2.7668
15 4O9S 2RY 0.01539 0.40242 2.7907
16 4GYI ADP 0.00009832 0.53977 3.09278
17 4R78 AMP 0.0007637 0.5053 3.09278
18 4AVB CMP 0.009406 0.43814 3.09278
19 3SHR CMP 0.03501 0.41205 3.09278
20 2ZHL NAG GAL GAL NAG 0.0003175 0.51367 3.37838
21 3I0O ADP 0.001269 0.48796 3.43643
22 4U98 ACP 0.003693 0.45055 3.43643
23 1TV5 N8E 0.04344 0.4211 3.43643
24 2Z6J TUI 0.03501 0.41204 3.43643
25 1TV5 A26 0.03947 0.40926 3.43643
26 4OCT AKG 0.003021 0.4682 3.6036
27 5V4R MGT 0.02786 0.43812 3.7037
28 2GC0 PAN 0.008434 0.42935 3.7234
29 3FW3 ETS 0.01744 0.42811 3.7594
30 4ZS4 ATP 0.0000005562 0.62328 3.78007
31 4FFG 0U8 0.004419 0.45573 3.78007
32 4FFG LBS 0.02393 0.41324 3.78007
33 2RFZ CTR 0.01951 0.40041 3.78007
34 1GEG GLC 0.004503 0.46013 3.90625
35 4U0W 16G 0.01202 0.42191 4.06504
36 4PU5 ANP 0.01071 0.4121 4.12371
37 2YW2 ATP 0.01848 0.4069 4.12371
38 4M9Q GNP 0.01339 0.41053 4.40529
39 4B9Z ACR 0.01692 0.41471 4.46735
40 2G50 PYR 0.04555 0.41096 4.46735
41 5F2T PLM 0.02558 0.40904 4.46735
42 2YMZ LAT 0.02112 0.40827 4.61538
43 3T50 FMN 0.008051 0.42693 4.6875
44 5IQT AKG 0.01419 0.41225 4.811
45 4OAV ACP 0.0000009213 0.40977 4.811
46 2V7Y ADP 0.03321 0.40045 4.811
47 1PK8 ATP 0.003489 0.42777 4.9763
48 3P7N FMN 0.0108 0.42089 5.03876
49 4FE2 ADP 0.002841 0.46486 5.09804
50 4FE2 AIR 0.007784 0.44659 5.09804
51 4IMO PWZ 0.02646 0.42023 5.11364
52 2V0U FMN 0.0226 0.40564 5.47945
53 5C3R AKG 0.001202 0.47014 5.49828
54 5C3R HMU 0.001202 0.47014 5.49828
55 4D4U FUC GAL NDG FUC 0.03963 0.40917 5.49828
56 5EFW FMN 0.02301 0.40527 5.51724
57 5DJU FMN 0.02561 0.40026 5.51724
58 3ZJX BOG 0.0002211 0.54613 5.53633
59 1IA9 ANP 0.00001943 0.55049 5.71429
60 1M2Z BOG 0.003047 0.50987 5.83658
61 4IAW LIZ 0.03093 0.41491 5.85106
62 5OCA 9QZ 0.004443 0.49074 5.88235
63 4KU7 PCG 0.003108 0.46286 5.88235
64 3E2M E2M 0.008113 0.41195 5.94595
65 2Z49 AMG 0.03222 0.41094 6.18557
66 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.004874 0.43725 6.19469
67 3W0O HY0 0.0009288 0.43999 6.52921
68 3W0O ADP 0.0009288 0.43999 6.52921
69 5NBW 8SK 0.007739 0.4425 6.54206
70 5FU3 BGC BGC BGC 0.001152 0.506 6.60377
71 5JAX 6J7 0.003725 0.45037 6.66667
72 1OPB RET 0.004772 0.43768 6.71642
73 4XT2 43L 0.004376 0.4295 6.83761
74 3TDV GDP 0.0001233 0.51772 6.87285
75 3FP0 FP0 0.01994 0.40823 6.87285
76 4X5S AZM 0.0489 0.40965 6.89655
77 4CJN MUR 0.03128 0.40782 7.2165
78 1N9L FMN 0.01615 0.41259 7.33945
79 3X01 AMP 0.006811 0.45924 7.37913
80 3VPC ADP 0.005627 0.4277 7.80142
81 2VFT SOR 0.02517 0.41967 7.90378
82 4O1P ANP 0.000000176 0.42896 8.24742
83 2FH5 GTP 0.01294 0.41412 8.41121
84 1SN0 T44 0.03926 0.40598 8.46154
85 2VQD AP2 0.002898 0.44429 8.59107
86 4OFG PCG 0.01802 0.42356 9.02778
87 2PR5 FMN 0.007764 0.42768 9.09091
88 1YRX FMN 0.02936 0.40606 9.09091
89 3H7J PPY 0.03629 0.40453 9.46502
90 4QPW XYP XYP XYP 0.02988 0.41122 9.85915
91 3PUR 2HG 0.01659 0.43913 9.96564
92 3A6T 8OG 0.02128 0.41302 10.8527
93 1W2D ADP 0.03231 0.4139 11.3208
94 1Z0K GTP 0.01896 0.40096 11.5942
95 1EPB REA 0.0007618 0.48425 12.8049
96 5GZ9 ANP 0.000005229 0.41782 17.1821
97 1PZ4 PLM 0.03586 0.40172 18.1034
98 2BYC FMN 0.02485 0.4129 18.2482
99 4XMF HSM 0.0003464 0.53601 18.4783
100 2WU6 DKI 0.000001531 0.42713 19.244
101 4KBA 1QM 0.0002832 0.46751 23.7113
102 4OTH DRN 0.000004224 0.41429 24.7423
103 4XH0 ADP 0.0000258 0.59438 25.0859
104 3VHE 42Q 0.0001882 0.46792 25.7732
105 2ZV2 609 0.0001857 0.53174 29.2096
106 4UX9 ANP 0.000002624 0.58513 30.5842
107 3TTI KBI 0.00000293 0.55011 30.5842
108 4IZY 1J2 0.00002221 0.54221 30.5842
109 4WHZ 3NL 0.000129 0.43683 30.5842
110 2B9I ADP 0.000005898 0.58126 31.9588
111 4E93 GUI 0.000009689 0.51168 32.3024
112 4WOV 3SM 0.001107 0.48587 32.3024
113 1VJY 460 0.000002026 0.45737 32.646
114 4WNK 453 0.000002416 0.44802 32.646
115 2JLD AG1 0.00001693 0.43121 32.9897
116 4NM5 ADP 0.000002992 0.42119 32.9897
117 5LI9 ACP 0.0000002447 0.6401 33.677
118 5LI1 ANP 0.0000006157 0.42801 33.677
119 5LPZ ADP 0.000003161 0.40239 33.677
120 5T8O 76Z 0.000003185 0.58123 34.0206
121 5UR1 YY9 0.000008955 0.46569 34.3643
122 4QTB 38Z 0.000004702 0.43578 34.3643
123 4CRL C1I 0.00002055 0.43181 34.3643
124 3GNI ATP 0.000007391 0.40187 34.3643
125 3LXN MI1 0.00001408 0.55137 34.7079
126 5HX8 66P 0.00005628 0.50075 34.7079
127 5BVE 4VG 0.00003979 0.46512 34.7079
128 4H3Q ANP 0.0000008098 0.44066 34.7079
129 4GJ3 0XP 0.00001697 0.42739 34.7079
130 4H3P ANP 0.000001986 0.40861 34.7079
131 3GQI ACP 0.00001947 0.5563 35.0515
132 3PP0 03Q 0.000007978 0.53665 35.0515
133 5HCY 60D 0.0000003416 0.51379 35.3952
134 4E1Z 0MX 0.0002292 0.48665 35.3952
135 2XVD AS6 0.000004431 0.4358 35.3952
136 4L9I 8PR 0.000001016 0.40763 35.3952
137 4F4P 0SB 0.000003797 0.49807 35.5311
138 5VC5 96M 0.0000002041 0.46241 35.6401
139 3E7O 35F 0.00004401 0.4176 35.7388
140 3PLS ANP 0.0000003185 0.41637 35.7388
141 1U59 STU 0.00001966 0.55609 35.8885
142 2A19 ANP 0.0000002651 0.68093 35.9155
143 4FL3 ANP 0.0000005529 0.43358 36.0825
144 5TO8 7FM 0.00004779 0.43414 36.1702
145 4EWH T77 0.00002217 0.51354 36.7273
146 3C1X CKK 0.00008982 0.50936 36.7698
147 3BZ3 YAM 0.00008757 0.41684 36.9565
148 5MY8 RXZ 0.000004867 0.42098 37.1134
149 3NW7 LGV 0.00001363 0.46669 37.457
150 5BYZ 4WE 0.00001087 0.43052 37.457
151 1PHK ATP 0.0000004013 0.42965 37.8007
152 3PVW QRX 0.000008906 0.53463 38.8316
153 5UKL SIX 0.000003053 0.43998 38.8316
154 3KRR DQX 0.00001324 0.48347 39.1753
155 4YLL 4E3 0.00000123 0.42979 39.1753
156 3VRY B43 0.0000001549 0.61515 40.5498
157 5JKG 6LF 0.0001056 0.42287 40.8935
158 4K33 ACP 0.0000009464 0.41931 40.8935
159 5JGA 6KC 0.00001333 0.43308 41.2371
160 3RI1 3RH 0.000003842 0.43052 41.2371
161 5TA6 79D 0.00001707 0.4147 41.2371
162 3FC2 IBI 0.003166 0.40333 41.2371
163 4CLI 5P8 0.0000063 0.47256 41.5808
164 4FG8 ATP 0.0000003162 0.44148 41.5808
165 3IGO ANP 0.0000006405 0.60685 42.268
166 2PVF ACP 0.000003184 0.60108 42.268
167 5NKB 8ZT 0.000119 0.44576 42.268
168 3ALN ANP 0.00000139 0.42031 42.268
169 5USZ SKE 0.00005856 0.40266 42.5606
170 3GC8 B45 0.00003721 0.52674 42.6117
171 5HES 032 0.00001016 0.40541 42.6117
172 2WEI VGG 0.00000001361 0.42895 42.8571
173 4Y93 746 0.000001063 0.43617 42.9553
174 4AG8 AXI 0.0005957 0.43368 42.9553
175 3EKK GS2 0.00005093 0.42822 42.9553
176 3BU5 ATP 0.000001073 0.41318 42.9553
177 2OFV 242 0.0001392 0.41256 42.9603
178 4YMJ 4EJ 0.000008751 0.6241 43.299
179 5EOB 5QQ 0.0000001529 0.54066 43.299
180 4YZC STU 0.0000007226 0.48297 43.299
181 1V0O INR 0.00002129 0.54861 43.4028
182 3E8N ATP 0.00000001945 0.56431 43.6426
183 3E8N VRA 0.00000001945 0.56431 43.6426
184 4AT3 LTI 0.000004048 0.53507 43.6426
185 1OPK P16 0.0002188 0.46201 43.6426
186 5N87 N66 0.00005536 0.4238 43.6426
187 2HK5 1BM 0.000006031 0.40273 43.7037
188 1OUK 084 0.000009645 0.51211 43.9863
189 5JFS 6K0 0.00002074 0.4479 43.9863
190 4P5Z Q7M 0.00001843 0.44425 43.9863
191 3IDB ANP 0.000002599 0.5734 44.3299
192 3HZT J60 0.00004839 0.56237 44.3299
193 1Y57 MPZ 0.00001123 0.54506 44.3299
194 2GU8 796 0.00001946 0.47076 44.3299
195 1RE8 BD2 0.0000331 0.45402 44.3299
196 2QCS ANP 0.000003887 0.43364 44.3299
197 3FHI ANP 0.000003987 0.43334 44.3299
198 1U5R ATP 0.000001267 0.6134 44.6735
199 3G5D 1N1 0.000004052 0.49382 44.7552
200 2VZ6 FEF 0.00001381 0.58347 45.7045
201 3SXF BK5 0.000000001619 0.55393 45.7045
202 4QMN DB8 0.0000671 0.4202 46.0481
203 4TWP AXI 0.00001086 0.46741 46.1255
204 2XMY CDK 0.000000005414 0.60181 46.3918
205 4BCN T9N 0.000007617 0.59671 46.3918
206 4CFU 2WC 0.00001678 0.57219 46.3918
207 2BPM 529 0.00001232 0.4601 46.3918
208 3SLS ANP 0.00000007803 0.45094 46.3918
209 5FBN 5WF 0.00000007603 0.50716 46.4945
210 4RFM 3P6 0.000001488 0.48977 46.6165
211 5DA3 58V 0.000004507 0.61642 46.7925
212 4WB7 ATP 0.00003187 0.4811 48.4536
213 4WB6 ATP 0.000002987 0.435 48.7973
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