Receptor
PDB id Resolution Class Description Source Keywords
2JLD 2.35 Å EC: 2.7.11.26 EXTREMELY TIGHT BINDING OF RUTHENIUM COMPLEX TO GLYCOGEN SYNTHASE KINASE 3 HOMO SAPIENS WNT SIGNALING PATHWAY SERINE/THREONINE-PROTEIN KINASE RUTHENIUM GLYCOGEN SYNTHASE KINASE PICOMOLAR NUCLEOTIDE-BINDING ALTERNATIVE SPLICING KINASE TRANSFERASE ATP-BINDING PHOSPHOPROTEIN
Ref.: EXTREMELY TIGHT BINDING OF A RUTHENIUM COMPLEX TO GLYCOGEN SYNTHASE KINASE 3. CHEMBIOCHEM V. 9 2933 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AG1 A:1385;
B:1385;
Valid;
Valid;
none;
none;
ic50 < 0.04 nM
629.515 C27 H17 F N4 O7 Ru C[C@@...
ALA GLY GLY ALA ALA ALA ALA ALA E:1;
Valid;
none;
submit data
543.602 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JLD 2.35 Å EC: 2.7.11.26 EXTREMELY TIGHT BINDING OF RUTHENIUM COMPLEX TO GLYCOGEN SYNTHASE KINASE 3 HOMO SAPIENS WNT SIGNALING PATHWAY SERINE/THREONINE-PROTEIN KINASE RUTHENIUM GLYCOGEN SYNTHASE KINASE PICOMOLAR NUCLEOTIDE-BINDING ALTERNATIVE SPLICING KINASE TRANSFERASE ATP-BINDING PHOSPHOPROTEIN
Ref.: EXTREMELY TIGHT BINDING OF A RUTHENIUM COMPLEX TO GLYCOGEN SYNTHASE KINASE 3. CHEMBIOCHEM V. 9 2933 2008
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4PTE ic50 = 74 nM 2WF C18 H15 N3 O c1cc(cc2c1....
2 1PYX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 1Q5K Ki = 38 nM TMU C12 H12 N4 O4 S COc1ccc(cc....
4 3I4B Ki = 7 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
5 1Q3D ic50 = 15 nM STU C28 H26 N4 O3 C[C@@]12[C....
6 1J1B - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 1Q3W ic50 = 4 nM ATU C16 H11 N3 O3 c1ccc2c(c1....
8 1R0E - DFN C22 H20 F N3 O4 Cn1cc(c2c1....
9 4PTG ic50 = 5.9 nM 2WG C15 H15 N5 O3 COc1c(cnc(....
10 2JLD ic50 < 0.04 nM AG1 C27 H17 F N4 O7 Ru C[C@@H](C(....
11 4ACC Ki = 20 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
12 3DU8 ic50 = 0.146 uM 553 C13 H14 F N5 O c1cnc(nc1c....
13 1J1C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 5HLP ic50 = 0.054 uM 65A C20 H21 N3 O2 Cc1c2c(c3c....
15 1Q41 ic50 = 22 nM IXM C16 H11 N3 O2 c1ccc2c(c1....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PTE ic50 = 74 nM 2WF C18 H15 N3 O c1cc(cc2c1....
2 1PYX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 1Q5K Ki = 38 nM TMU C12 H12 N4 O4 S COc1ccc(cc....
4 3I4B Ki = 7 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
5 1Q3D ic50 = 15 nM STU C28 H26 N4 O3 C[C@@]12[C....
6 1J1B - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 1Q3W ic50 = 4 nM ATU C16 H11 N3 O3 c1ccc2c(c1....
8 1R0E - DFN C22 H20 F N3 O4 Cn1cc(c2c1....
9 4PTG ic50 = 5.9 nM 2WG C15 H15 N5 O3 COc1c(cnc(....
10 2JLD ic50 < 0.04 nM AG1 C27 H17 F N4 O7 Ru C[C@@H](C(....
11 4ACC Ki = 20 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
12 3DU8 ic50 = 0.146 uM 553 C13 H14 F N5 O c1cnc(nc1c....
13 1J1C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 5HLP ic50 = 0.054 uM 65A C20 H21 N3 O2 Cc1c2c(c3c....
15 1Q41 ic50 = 22 nM IXM C16 H11 N3 O2 c1ccc2c(c1....
16 3F7Z ic50 = 65 nM 34O C17 H13 F N2 O4 S COc1ccc(cc....
17 3GB2 ic50 = 210 nM G3B C18 H14 N2 O3 S Cc1nnc(o1)....
18 5K5N ic50 = 466 nM 6QH C16 H16 Cl N5 O3 COc1ccc(cc....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4PTE ic50 = 74 nM 2WF C18 H15 N3 O c1cc(cc2c1....
2 1PYX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 1Q5K Ki = 38 nM TMU C12 H12 N4 O4 S COc1ccc(cc....
4 3I4B Ki = 7 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
5 1Q3D ic50 = 15 nM STU C28 H26 N4 O3 C[C@@]12[C....
6 1J1B - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 1Q3W ic50 = 4 nM ATU C16 H11 N3 O3 c1ccc2c(c1....
8 1R0E - DFN C22 H20 F N3 O4 Cn1cc(c2c1....
9 4PTG ic50 = 5.9 nM 2WG C15 H15 N5 O3 COc1c(cnc(....
10 2JLD ic50 < 0.04 nM AG1 C27 H17 F N4 O7 Ru C[C@@H](C(....
11 4ACC Ki = 20 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
12 3DU8 ic50 = 0.146 uM 553 C13 H14 F N5 O c1cnc(nc1c....
13 1J1C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 5HLP ic50 = 0.054 uM 65A C20 H21 N3 O2 Cc1c2c(c3c....
15 1Q41 ic50 = 22 nM IXM C16 H11 N3 O2 c1ccc2c(c1....
16 3F7Z ic50 = 65 nM 34O C17 H13 F N2 O4 S COc1ccc(cc....
17 3GB2 ic50 = 210 nM G3B C18 H14 N2 O3 S Cc1nnc(o1)....
18 5K5N ic50 = 466 nM 6QH C16 H16 Cl N5 O3 COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AG1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AG1 1 1
Ligand no: 2; Ligand: ALA GLY GLY ALA ALA ALA ALA ALA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA GLY GLY ALA ALA ALA ALA ALA 1 1
2 ALA GLY ALA ALA 0.784314 0.939394
3 ALA GLY ALA GLY ALA 0.586207 0.969697
4 ALA ALA ALA ALA ALA 0.566038 0.69697
5 ALA LYS ALA ALA 0.441176 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JLD; Ligand: AG1; Similar sites found: 370
This union binding pocket(no: 1) in the query (biounit: 2jld.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2UYN 2KT 0.02071 0.41803 None
2 3BF1 PAU 0.03181 0.40032 1.20482
3 5TT6 ATP 0.001017 0.44856 1.26904
4 4OUJ LBT 0.009062 0.42847 1.30293
5 2PUL ACP 0.000008142 0.43301 1.51134
6 5NCY 8TK 0.00005601 0.47411 1.66667
7 3AKK ADP 0.00009664 0.41051 1.84615
8 5TH5 MET 0.04699 0.4027 1.90114
9 5VRH PLM 0.02917 0.41084 1.90476
10 3W0O HY0 0.0003255 0.44459 2.00573
11 3W0O ADP 0.0003255 0.42639 2.00573
12 4GYI ADP 0.00005424 0.53798 2.01511
13 4D4U FUC GAL NDG FUC 0.02803 0.40666 2.22222
14 4OUC 5ID 0.000001459 0.44447 2.2409
15 4OCJ NDG 0.0001555 0.45288 2.37467
16 4OCV ANP 0.000045 0.4234 2.63852
17 1Y7P RIP 0.002168 0.40118 2.69058
18 4XMF HSM 0.00003425 0.58769 2.71739
19 5EFW FMN 0.01321 0.40566 2.75862
20 3ETH ATP 0.0003078 0.40227 2.8169
21 1I7L ATP 0.0005285 0.40474 2.91262
22 3TDV GDP 0.000003831 0.44686 2.94118
23 3X01 AMP 0.0003758 0.51693 3.05344
24 5MRH Q9Z 0.0007805 0.49168 3.09524
25 4WOE ADP 0.01219 0.43677 3.09524
26 2V58 LZJ 0.001113 0.42759 3.09524
27 5L9B AKG 0.02704 0.41128 3.1746
28 4WW7 AMP 0.0000000961 0.50843 3.20856
29 5LKC FUC GLA A2G 0.02047 0.41856 3.24675
30 5GZ9 ANP 0.0000006392 0.49312 3.27869
31 4U98 ACP 0.001277 0.46047 3.30396
32 4ANW O92 0.0000103 0.48727 3.33333
33 5MW8 ATP 0.000003737 0.46926 3.33333
34 2QHV OC9 0.01066 0.4325 3.33333
35 5JBE MAL 0.03779 0.41218 3.33333
36 2VPQ ANP 0.000249 0.4114 3.33333
37 4YRD 3IT 0.04048 0.40313 3.34262
38 2V0U FMN 0.01436 0.40399 3.42466
39 5V3D FCN 0.0157 0.43137 3.44828
40 3LQV ADE 0.01573 0.4102 3.47826
41 1GSA ADP 0.0004541 0.40511 3.48101
42 1ZP9 ATP 0.000000689 0.45082 3.48837
43 1ZTH ADP 0.0000007412 0.43323 3.48837
44 3RE4 TO1 0.000002729 0.42299 3.48837
45 4AXD ANP 0.00002866 0.48037 3.57143
46 4PU5 ANP 0.0009771 0.44561 3.57143
47 3UDZ ADP 0.000008867 0.43919 3.57143
48 1VQ2 DDN 0.008903 0.41685 3.62694
49 5J6Y GLC 0.03519 0.40575 3.7234
50 5J6Y BGC 0.03519 0.40575 3.7234
51 4CC6 L5Y 0.005331 0.44822 3.77358
52 1JS8 MAN MAN BMA 0.009486 0.46082 3.80711
53 3B6R ADP 0.006162 0.42798 3.93701
54 4P5E N6P 0.01189 0.40174 3.94737
55 4O4F ATP 0.0008551 0.44103 4.03226
56 4O4F IHP 0.0009538 0.43577 4.03226
57 2PYW ADP 0.000005351 0.45125 4.04762
58 5I35 ANP 0.000002749 0.58704 4.07125
59 4OFG PCG 0.01962 0.41086 4.16667
60 4R78 AMP 0.00001611 0.57936 4.20712
61 2RHQ GAX 0.008065 0.40619 4.28571
62 4JH6 FCN 0.0194 0.41888 4.34783
63 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.006641 0.41932 4.42478
64 5D9G GLU ASN LEU TYR PHE GLN 0.003107 0.46044 4.47154
65 1AUX AGS 0.0002176 0.40053 4.50161
66 4LRJ ANP 0.00000765 0.43352 4.73373
67 5AIG VPR 0.008111 0.43871 4.8
68 3NZ1 3NY 0.02538 0.41525 4.98084
69 5IGI GMP 0.001612 0.41365 4.98339
70 5IGI ZIT 0.001735 0.41365 4.98339
71 2DTJ THR 0.0307 0.40462 5.05618
72 1PK8 ATP 0.0003504 0.41447 5.21327
73 1W6P NDG GAL 0.02618 0.42418 5.22388
74 4UWH JXM 0.002797 0.44853 5.2381
75 2PR5 FMN 0.01355 0.40516 5.30303
76 5XCZ GLC BGC 0.0419 0.40122 5.30726
77 4RT1 C2E 0.01518 0.4093 5.35714
78 4O1P ANP 0.00000004313 0.49951 5.47619
79 4AZW ATP 0.00003341 0.43064 5.47619
80 5FCF GLY GLY GLY 0.01586 0.41029 5.51378
81 3PNA CMP 0.01081 0.43219 5.84416
82 3ZJX BOG 0.0002787 0.52661 5.88235
83 4OAV ACP 0.000000006604 0.50691 5.95238
84 4GGZ BTN 0.01388 0.41838 6.08696
85 3HAV ATP 0.0001652 0.42441 6.35452
86 5F6U 5VK 0.01244 0.42366 6.36943
87 4I94 ANP 0.0000009663 0.45435 6.66667
88 2IO8 ADP 0.0001306 0.4218 6.66667
89 4YEE 4CQ 0.04233 0.40573 6.66667
90 3K5I ADP 0.003609 0.42786 6.69975
91 2YW2 ATP 0.0007243 0.45901 6.90476
92 4RF7 ARG 0.03784 0.40265 6.90476
93 2Q7D ANP 0.002041 0.42232 6.93642
94 2YY8 SAM 0.00869 0.41078 6.96517
95 5W2I I3P 0.0003536 0.40802 7.393
96 5W2I ADP 0.0003536 0.40802 7.393
97 5FUI APY 0.003939 0.42971 7.57576
98 5DMZ ADP 0.0000002661 0.62715 7.67123
99 5LNE A2G GAL 0.03455 0.40056 7.92683
100 5IQD GNP 0.000002754 0.51681 8.19672
101 5IQD RIO 0.000003346 0.51528 8.19672
102 4Q5H ANP 0.0000008273 0.60426 8.62069
103 5LXT ACP 0.001529 0.43725 9.09091
104 1KDK DHT 0.001212 0.44159 9.60452
105 2XG5 EC5 0.01995 0.41663 10.0917
106 2XG5 EC2 0.01995 0.41663 10.0917
107 5CKW ANP 0.00002042 0.40617 10.2381
108 5XLY C2E 0.01173 0.41125 10.5263
109 4DFU QUE 0.001393 0.4844 10.559
110 3KYG 5GP 5GP 0.01193 0.41431 10.5727
111 1WZ1 DNS 0.03289 0.41148 10.6195
112 4ZS4 ATP 0.000009881 0.54808 10.7492
113 3Q60 ATP 0.00001584 0.42057 10.7817
114 4ONT SIA GAL BGC 0.02418 0.41929 10.8527
115 5C4L 4XR 0.00002384 0.47042 10.9034
116 5C4L SIS 0.0001549 0.44118 10.9034
117 1TQP ATP 0.000001379 0.48666 11.3475
118 3PDT ADP 0.00003095 0.41572 12
119 2BKK ADP 0.00001341 0.41491 12.1212
120 3TM0 ANP 0.00005423 0.46745 12.1673
121 3TM0 B31 0.00006776 0.46047 12.1673
122 3VPB ADP 0.0002682 0.46187 12.5
123 4RYV ZEA 0.0003274 0.50509 12.9032
124 3DGY 2GP 0.01403 0.43245 13.4021
125 4LO2 GAL BGC 0.03098 0.41665 14.1892
126 4CYI ATP 0.000006905 0.44166 15.2381
127 1IA9 ANP 0.00001043 0.54702 16.4286
128 2X2M X2M 0.0000001118 0.50722 17.1975
129 4XH0 ADP 0.000000385 0.68 17.6179
130 2PVF ACP 0.000000008478 0.50994 17.9641
131 3GQI ACP 0.00000001491 0.51257 18.4049
132 4K33 ACP 0.00000008074 0.49958 18.4615
133 5H4I 7HQ 0.03278 0.40218 18.8679
134 5UR1 YY9 0.0000003352 0.55936 19.2926
135 5JKG 6LF 0.000004056 0.51215 19.2926
136 3RI1 3RH 0.00000003235 0.55245 19.4888
137 4ASE AV9 0.000004453 0.48011 21.2465
138 1WAP TRP 0.02297 0.40069 21.3333
139 2PZI AXX 0.00001051 0.57332 21.6667
140 4G17 0VN 0.000002125 0.43741 21.8182
141 5W4W 9WG 0.000009386 0.48502 22.3565
142 5C03 AGS 0.00000007012 0.65405 22.381
143 1RL4 BRR 0.0441 0.40004 22.8723
144 2CSN CKI 0.0000000004045 0.61735 23.2323
145 4Y93 746 0.0000005138 0.57435 23.3333
146 4AG8 AXI 0.0000006899 0.51999 23.7342
147 1Y57 MPZ 0.00000004598 0.52995 23.8095
148 2H8H H8H 0.00000018 0.47857 23.8095
149 4WOV 3SM 0.0000008623 0.6272 23.9748
150 5VC5 96M 0.00000006565 0.54467 24.2215
151 3VHE 42Q 0.0000006165 0.52104 24.5125
152 4L9I 8PR 0.0000004088 0.62631 24.5238
153 5KO1 6UY 0.0000002841 0.63381 24.735
154 3VRY B43 0.00003993 0.49611 24.7619
155 4UAL 3FV 0.000000007695 0.51731 24.821
156 4IX4 ADP 0.0000001815 0.49478 25.1429
157 4P5Z Q7M 0.0000008991 0.50431 25.2078
158 4YZC STU 0.000000001442 0.63911 25.4321
159 3FHR P4O 0.0000001583 0.62979 25.8929
160 3PVW QRX 0.0000001133 0.59536 25.9524
161 5UKL SIX 0.000001442 0.50143 25.9524
162 1OPK P16 0.00001931 0.48803 25.9524
163 3C1X CKK 0.0001091 0.41329 26.0054
164 3PP0 03Q 0.00001561 0.50839 26.0355
165 4E93 GUI 0.000001176 0.52096 26.2599
166 4U0I 0LI 0.00007394 0.45139 26.6667
167 2R5T ANP 0.000000004681 0.55259 26.8097
168 5T8O 76Z 0.000001083 0.58506 26.9341
169 4DC2 ADE 0.00000001536 0.41936 27.0202
170 2F2U M77 0.00000001937 0.71977 27.3632
171 3V8S 0HD 0.0000000004716 0.53677 27.561
172 3KRL KRL 0.00000004725 0.51416 28.0597
173 3H9R TAK 0.0000001182 0.44036 28.1818
174 5U6C 7YS 0.00000006845 0.63112 28.254
175 4F9C 0SX 0.00000007478 0.48044 28.2548
176 4IDT T28 0.00000002607 0.49553 28.3708
177 5LI1 ANP 0.000000006894 0.54388 28.5311
178 4WB7 ATP 0.000000116 0.54716 28.642
179 4NFN 2KC 0.0000008161 0.45679 28.8026
180 2YAB AMP 0.000000002817 0.54233 28.8089
181 4FL3 ANP 0.00000000507 0.68058 28.8095
182 5LI9 ACP 0.0000001103 0.63693 28.8571
183 3IGO ANP 0.0000001203 0.6204 29.0476
184 4CLI 5P8 0.00000003339 0.59915 29.052
185 4Y0X ADP 0.0000003695 0.46036 29.0667
186 4Y85 499 0.0000004932 0.45588 29.2169
187 5EOB 5QQ 0.000005445 0.52598 29.4671
188 5MY8 RXZ 0.0000007851 0.49826 29.5039
189 3BU5 ATP 0.00000001793 0.51315 29.7386
190 5MJA 7O3 0.00000419 0.42858 29.8361
191 5HCY 60D 0.00000005342 0.59136 29.9094
192 3EKK GS2 0.00000001702 0.56937 29.9674
193 4M69 ANP 0.00000003359 0.52458 30.0319
194 3HZT J60 0.00000002488 0.46329 30.2381
195 4BHN BH9 0.00000004906 0.64502 30.2395
196 1XJD STU 0.00000001597 0.67514 30.4348
197 4X7Q 3YR 0.00000000229 0.7231 30.4487
198 5JFS 6K0 0.000006221 0.50824 30.5195
199 1BYG STU 0.000000108 0.47366 30.5755
200 2Y6O 1N1 0.0000006063 0.48495 30.5842
201 5NKB 8ZT 0.0000005209 0.49663 30.719
202 3NW7 LGV 0.00001239 0.5037 30.9446
203 5UIU 8CG 0.0000005314 0.52517 30.9598
204 4JR7 GNP 0.0000000009839 0.54224 31.016
205 1VJY 460 0.0000001009 0.55977 31.3531
206 5DBX ANP 0.00000002003 0.47358 31.4024
207 1K3A ACP 0.00000007804 0.46333 31.4381
208 4Y8D 49J 0.00000008219 0.65085 31.4706
209 4YMJ 4EJ 0.00000005326 0.72838 31.5789
210 3GNI ATP 0.000000292 0.61046 31.6195
211 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 0.01209 0.40435 31.6456
212 4WNK 453 0.00000001658 0.57778 31.6667
213 2XVD AS6 0.0000005255 0.52051 31.7881
214 3LXK MI1 0.0000001596 0.53409 31.8043
215 1U5R ATP 0.00000009366 0.48354 31.8966
216 4EUU BX7 0.00000002289 0.5527 31.9749
217 4N70 2HX 0.0000000001241 0.69958 32.0122
218 3LXN MI1 0.000000003167 0.55023 32.0755
219 4JDI ANP 0.00000005478 0.51196 32.0809
220 3PLS ANP 0.000000003472 0.51931 32.2148
221 5M06 ADP 0.0000005069 0.63003 32.2464
222 3TXO 07U 0.00000001612 0.49203 32.2946
223 4AT3 LTI 0.00005373 0.4748 32.4415
224 3UIM ANP 0.0000000007249 0.54613 32.5153
225 4U44 3D9 0.00000001051 0.51242 32.5301
226 5IH9 6BF 0.0000000206 0.59404 32.5373
227 4QMN DB8 0.00000003491 0.56644 32.5806
228 4BFM ANP 0.00000000433 0.54757 32.6347
229 1U59 STU 0.000000002845 0.53234 32.7526
230 2RIO ADP 0.0000001028 0.48601 32.8571
231 5DRB 5FJ 0.00001693 0.43121 32.9897
232 4OH4 ANP 0.00000001727 0.51162 33.033
233 5LPZ ADP 0.00000000477 0.70829 33.1325
234 3KN5 ANP 0.00000001116 0.49633 33.2308
235 4WB6 ATP 0.000000006671 0.57366 33.4286
236 5CEO 50D 0.0000005578 0.46832 33.6667
237 4OTH DRN 0.00000000001028 0.79842 33.7243
238 2J7T 274 0.00001484 0.47245 33.7748
239 5HES 032 0.000003551 0.45934 33.8762
240 5DH3 5BS 0.0000006513 0.59492 33.9683
241 3FHI ANP 0.000000006505 0.573 34
242 4E1Z 0MX 0.00000005618 0.62767 34.0206
243 1RE8 BD2 0.000000003052 0.64237 34.2857
244 2QCS ANP 0.000000003177 0.58302 34.2857
245 3IDB ANP 0.000000003795 0.55783 34.2857
246 4GJ3 0XP 0.0000001995 0.54429 34.4371
247 3DAK ANP 0.00000008805 0.47847 34.4828
248 3GGF GVD 0.00000002593 0.48648 34.5515
249 5AX9 4KT 0.000000002648 0.53114 34.7403
250 5USZ SKE 0.00000007581 0.59638 34.9481
251 3AQV TAK 0.000003033 0.4426 35.1449
252 3G5D 1N1 0.0000003112 0.57607 35.3147
253 3ORK AGS 0.0000006385 0.50359 35.3698
254 2OFV 242 0.000002435 0.51712 35.3791
255 5HVJ ANP 0.000001338 0.64742 35.5556
256 2WQN ADP 0.0000004926 0.63926 35.8064
257 2GU8 796 0.000000003488 0.6529 35.905
258 3SXF BK5 0.000002506 0.51491 35.9524
259 4XV1 904 0.0000004996 0.53888 35.9589
260 4G31 0WH 0.00004123 0.4684 36.1204
261 5TO8 7FM 0.0000001178 0.57148 36.1702
262 5VCV 1N1 0.0000002485 0.59355 36.3344
263 3C0G 3AM 0.0000001089 0.67177 36.4672
264 2A19 ANP 0.000000001041 0.78425 36.6197
265 4I6H 1C8 0.0000001087 0.64522 36.6883
266 5LPB ADP 0.000001259 0.43424 36.8243
267 3SXS PP2 0.000002055 0.46028 36.9403
268 4A4X JUP 0.0000004541 0.51317 37.276
269 4XLI 1N1 0.000001858 0.59511 37.3134
270 5TA6 79D 0.00000000367 0.64893 37.4302
271 2X4Z X4Z 0.000000157 0.55936 37.5
272 5UOX 8GY 0.000000161 0.61487 37.6384
273 5JZJ AN2 0.0000000302 0.4991 37.7104
274 2YAK OSV 0.000000004025 0.59982 37.8947
275 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.0000000005434 0.51105 38.0117
276 2JDR L20 0.0000000005434 0.51105 38.0117
277 2WU6 DKI 0.000000004264 0.56168 38.0577
278 3TTI KBI 0.00000002324 0.6169 38.0952
279 4FG8 ATP 0.0000003337 0.49247 38.0952
280 4BKJ STI 0.00167 0.40083 38.0952
281 3SLS ANP 0.00000001891 0.53457 38.1579
282 4USF 6UI 0.00002959 0.44137 38.1579
283 4CRL C1I 0.0000002311 0.55119 38.1773
284 3KRR DQX 0.000000004602 0.65772 38.3051
285 4YZN 4K5 0.000000000262 0.72776 38.3275
286 5FBN 5WF 0.00000892 0.49454 38.3764
287 2HK5 1BM 0.000007988 0.44675 38.5185
288 3HMO STU 0.0000000005692 0.53824 38.5965
289 1ZY5 ANP 0.00000002485 0.49999 38.6139
290 4NW6 2NS 0.000000002906 0.61512 38.6997
291 5LXC 7AA 0.00000004504 0.48907 38.7255
292 3DLS ADP 0.00000009192 0.47012 38.806
293 2WEL K88 0.0000001412 0.4145 38.8379
294 3TKI S25 0.000000000762 0.67578 39.0093
295 2HY0 306 0.000000003248 0.74744 39.1304
296 2F57 23D 0.0000000973 0.46902 39.4322
297 2QLU ADE 0.0000239 0.58946 40.1274
298 4L3L 5FI 0.000000008176 0.58857 40.1316
299 3M2W L8I 0.00000001917 0.4853 40.1338
300 2Z7R STU 0.00000000005635 0.76609 40.1869
301 4TWP AXI 0.000005816 0.44777 40.2214
302 4IJP 1EH 0.00000001883 0.52776 40.2235
303 4CQE CQE 0.000008627 0.44907 40.2878
304 5DEY 59T 0.00000004541 0.47992 40.404
305 3CY2 MB9 0.0000000008831 0.70511 40.4459
306 2VZ6 FEF 0.0000005487 0.63694 40.5751
307 2ZV2 609 0.000001244 0.62798 40.604
308 4WHZ 3NL 0.000000138 0.48562 40.7792
309 5HX8 66P 0.000000008627 0.64082 41.0596
310 2V7O DRN 0.000000006319 0.47712 41.0714
311 3E8N ATP 0.0000001141 0.58038 41.349
312 3E8N VRA 0.0000001141 0.50199 41.349
313 5AWM ANP 0.000001216 0.62849 41.3706
314 4F4P 0SB 0.000004157 0.53502 41.3919
315 4EWH T77 0.0000008017 0.55546 41.4545
316 4CSV STI 0.00003741 0.50645 41.4545
317 4WNP 3RJ 0.0000000005746 0.78475 41.8118
318 3MVH WFE 0.000000000707 0.62392 41.8129
319 5JGA 6KC 0.000002401 0.51805 41.9048
320 2VN9 GVD 0.00000002335 0.462 42.1927
321 5X8I SQZ 0.000000002413 0.72204 42.1965
322 5N87 N66 0.000000003345 0.62333 42.492
323 1Q8Y ADP 0.0000001294 0.50147 42.8954
324 1Q8Y ADE 0.000001616 0.42211 42.8954
325 3SRV S19 0.00000002109 0.49992 42.9603
326 3GC8 B45 0.0000006253 0.48395 42.973
327 3OFM 4B0 0.00000002209 0.47907 43.1429
328 4C2V YJA 0.000001714 0.50741 43.1579
329 2WEI VGG 0.000005765 0.42254 43.2056
330 3ALN ANP 0.0000002248 0.4954 43.4251
331 1CM8 ANP 0.0000000388 0.49604 43.5967
332 4RFM 3P6 0.00002502 0.41964 43.609
333 4IZY 1J2 0.0000000001898 0.57966 43.6314
334 5L8L ADP 0.00000002624 0.71308 43.8596
335 5G1X ADP 0.0000001154 0.65238 43.8596
336 3PTG 932 0.000000001766 0.48142 44.0771
337 4C2W ANP 0.0000000614 0.45737 44.086
338 3E7O 35F 0.00001225 0.4916 44.1667
339 5LXM ADP 0.00000002283 0.68576 44.1696
340 5H2U 1N1 0.00002823 0.53304 44.1948
341 4UX9 ANP 0.000000005366 0.6879 44.2308
342 5DA3 58V 0.0000001357 0.67685 44.5283
343 5EYK 5U5 0.000002578 0.5352 44.5652
344 4NST ADP 0.0000004082 0.47249 44.7293
345 3PE2 E1B 0.0000000008449 0.6638 44.8071
346 1PHK ATP 0.000000002475 0.544 44.9664
347 4YLL 4E3 0.0000001232 0.52117 45.4294
348 5EFQ ADP 0.0000001244 0.4861 45.5331
349 4KS7 X4Z 0.00000002093 0.53933 45.5479
350 2XK9 XK9 0.000000148 0.56225 45.6522
351 3BZ3 YAM 0.000001096 0.43857 45.6522
352 4D2S DYK 0.000000005842 0.49228 45.7746
353 3QCQ 3Q0 0.000000004733 0.41645 45.8333
354 5A6N U7E 0.00000005041 0.51179 46.2898
355 5EW9 5VC 0.0000006888 0.59713 46.4945
356 1OUK 084 0.00000005249 0.6447 46.7213
357 3GC0 AMP 0.00000000227 0.49662 46.8085
358 4QTB 38Z 0.000000003158 0.59719 46.8421
359 5LVP ATP 0.00000001304 0.48706 46.9453
360 3E5A VX6 0.000001661 0.55326 47.3881
361 2PVN P63 0.0000000006592 0.67147 47.7273
362 4H3P ANP 0.000000001419 0.54143 48.0663
363 4H3Q ANP 0.00000002133 0.54032 48.3425
364 2B9F ADP 0.0000002033 0.48513 48.4419
365 4AUA 4AU 0.000000001487 0.53028 48.5342
366 5BYZ 4WE 0.0000001 0.57484 48.5632
367 2B9I ADP 0.0000003132 0.62386 48.7252
368 2B9H ADP 0.0000002062 0.49328 48.7252
369 2B9J ADP 0.0000003127 0.47395 48.7252
370 5BVE 4VG 0.0000000001721 0.71208 48.7535
Pocket No.: 2; Query (leader) PDB : 2JLD; Ligand: AG1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2jld.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2JLD; Ligand: ALA GLY GLY ALA ALA ALA ALA ALA; Similar sites found: 70
This union binding pocket(no: 3) in the query (biounit: 2jld.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ICP FMN 0.03241 0.40979 1.06383
2 3QPB URA 0.006817 0.4025 1.41844
3 3S6X SIA GAL BGC 0.003886 0.42906 1.53846
4 5ETJ IM5 0.01537 0.4426 1.54321
5 4JDR FAD 0.02091 0.42861 1.66667
6 4B74 1LH 0.02236 0.4082 2.38095
7 2F5Z FAD 0.0496 0.40742 2.38095
8 2Q3O FMN 0.0143 0.4223 2.55754
9 5MX4 HPA 0.005745 0.41841 2.57511
10 2FXU BID 0.003832 0.48786 2.66667
11 2P4S DIH 0.007681 0.42644 2.68097
12 3DEK RXD 0.01926 0.4245 2.81124
13 3HXU A5A 0.02867 0.40473 2.85714
14 3TO7 COA 0.03273 0.40327 2.89855
15 4JIZ TYR HIS SEP VAL VAL ARG TYR ALA 0.009039 0.41097 2.90698
16 1W0H AMP 0.01001 0.41703 2.94118
17 4KVX ACO 0.03858 0.40161 3.20513
18 3KJD 78P 0.01578 0.41739 3.26087
19 4GID 0GH 0.04526 0.44069 3.35052
20 2ED4 FAD 0.003265 0.46518 3.3557
21 3LGS SAH 0.01016 0.41951 3.37079
22 4TXJ THM 0.002106 0.47544 3.37838
23 5U3F 7TS 0.02284 0.4125 3.53261
24 1OG1 TAD 0.008726 0.43559 3.53982
25 3CZ7 ACO 0.02581 0.40767 3.84615
26 3KVY URA 0.008426 0.4126 3.8835
27 2X6T NAP 0.04502 0.4021 3.92157
28 5IUC SIA GAL A2G 0.001625 0.45131 3.93701
29 4ZAD 4LU 0.01014 0.43238 4.04762
30 1XK9 P34 0.008027 0.43318 4.18605
31 4PYW ACE THR THR ALA ILE NH2 0.00449 0.44638 4.20792
32 2Z9I GLY ALA THR VAL 0.009261 0.40982 4.32099
33 2CWH PYC 0.03206 0.41316 4.37318
34 4FXQ G9L 0.004614 0.4235 4.52381
35 5IFK HPA 0.00304 0.43369 5.12821
36 3CB0 FMN 0.006766 0.42901 5.20231
37 3WV1 WHH 0.04097 0.41153 5.26316
38 3SM2 478 0.0327 0.41593 5.30303
39 2GKS ADP 0.01955 0.41393 5.47619
40 4I54 1C1 0.03635 0.4074 5.66572
41 4BUY F37 0.02026 0.42053 6.25
42 1VPV PLM 0.03977 0.40309 6.33333
43 2RKV ZBA 0.0151 0.43915 6.42857
44 1U1F 183 0.004208 0.47612 6.64062
45 2A9D MTE 0.01771 0.41524 6.72043
46 1USF NAP 0.03016 0.4114 6.74157
47 1USF FMN 0.02898 0.41038 6.74157
48 1LCK GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.01781 0.40498 6.85714
49 3BJE URA 0.007385 0.41222 6.87679
50 4ZTE 4RL 0.01834 0.40939 7.58294
51 2ODE ALF GDP 0.03413 0.4088 7.80142
52 1PI5 SM2 0.02963 0.42043 7.85714
53 3DJF BC3 0.00008528 0.54747 8.36237
54 1L6O SER LEU LYS LEU MET THR THR VAL 0.004475 0.43851 8.42105
55 4MN3 ACE PHE ALA TYR M3L SER NH2 0.01327 0.41139 8.92857
56 3R5Y F42 0.04317 0.4019 9.52381
57 1PVC ILE SER GLU VAL 0.00008894 0.53638 10.2941
58 2F1K NAP 0.02786 0.41335 10.7527
59 4M5S GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.01098 0.41705 11.4943
60 5ALC TIQ 0.02412 0.41792 11.9658
61 1GMN IDS SGN IDS SGN IDS 0.002145 0.4354 13.1148
62 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.002851 0.47146 13.6842
63 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.0313 0.40306 13.8158
64 4Z9D NAD 0.01846 0.41682 14.8571
65 3TE4 ACO 0.02719 0.40238 16.7442
66 4H8N NDP 0.03167 0.4095 16.7742
67 5EPL 5R0 PHE ALA LEU ELY 5R5 0.0202 0.40482 20
68 3KRR DQX 0.0232 0.44434 38.3051
69 3PE2 E1B 0.02542 0.42968 44.8071
70 5BVE 4VG 0.003692 0.48881 48.7535
Pocket No.: 4; Query (leader) PDB : 2JLD; Ligand: AG1; Similar sites found: 18
This union binding pocket(no: 4) in the query (biounit: 2jld.bio3) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5T96 79J 0.01223 0.43784 1.75439
2 4D4U FUC NDG GAL FUC 0.04575 0.4001 2.22222
3 3VPC ADP 0.0004714 0.41145 2.48227
4 2VQD AP2 0.0006374 0.40527 2.80172
5 4WOE 3S5 0.01085 0.41373 3.09524
6 4XBT 3ZQ 0.01933 0.40761 3.22581
7 2OVD DAO 0.009794 0.43741 3.2967
8 1LOB MMA 0.01263 0.42496 3.8674
9 3DNT ATP 0.0006802 0.41111 4.52381
10 3TPV ADE 0.01453 0.40011 4.52381
11 4RDL FUC GAL NDG FUC 0.04399 0.40148 4.54545
12 5E89 TD2 0.00571 0.42569 5.03597
13 4JBL MET 0.02971 0.40968 7.37463
14 5BRP PNG 0.02054 0.41976 12.8571
15 5KBE IPH 0.02909 0.41017 13.5371
16 3KMW ATP 0.0001277 0.41417 20.6642
17 5EKO N17 0.0003152 0.41378 47.1698
18 4LOO SB4 0.0002282 0.40514 47.3684
Pocket No.: 5; Query (leader) PDB : 2JLD; Ligand: AG1; Similar sites found: 5
This union binding pocket(no: 5) in the query (biounit: 2jld.bio2) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4G8R 96P 0.02744 0.41326 1.59574
2 4AGQ P96 0.009705 0.40152 3.19635
3 3B6R CRN 0.00765 0.41208 3.93701
4 5TFZ 7BC 0.01935 0.41777 5.33333
5 4COV GLA GAL 0.03562 0.41151 5.99251
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