Receptor
PDB id Resolution Class Description Source Keywords
4ISS 2.5 Å EC: 3.5.1.54 SEMET-SUBSTITUTED KLUYVEROMYCES LACTIS ALLOPHANATE HYDROLASE KLUYVEROMYCES LACTIS MIXED ALPHA AND BETA STRUCTURE ALLOPHANATE BINDING HYDROLA
Ref.: STRUCTURE AND FUNCTION OF ALLOPHANATE HYDROLASE. J.BIOL.CHEM. V. 288 21422 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:701;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TAR A:701;
Valid;
none;
submit data
150.087 C4 H6 O6 [C@H]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ISS 2.5 Å EC: 3.5.1.54 SEMET-SUBSTITUTED KLUYVEROMYCES LACTIS ALLOPHANATE HYDROLASE KLUYVEROMYCES LACTIS MIXED ALPHA AND BETA STRUCTURE ALLOPHANATE BINDING HYDROLA
Ref.: STRUCTURE AND FUNCTION OF ALLOPHANATE HYDROLASE. J.BIOL.CHEM. V. 288 21422 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4ISS - TAR C4 H6 O6 [C@H]([C@@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4ISS - TAR C4 H6 O6 [C@H]([C@@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4ISS - TAR C4 H6 O6 [C@H]([C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TAR; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 SRT 1 1
2 TLA 1 1
3 TAR 1 1
4 RAT 0.588235 1
5 GAE 0.588235 1
6 LGT 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ISS; Ligand: TAR; Similar sites found: 184
This union binding pocket(no: 1) in the query (biounit: 4iss.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NTD FAD 0.04786 0.40417 1.23894
2 3CGD FAD 0.03302 0.43845 1.25
3 3CGD NAD 0.03302 0.43845 1.25
4 3CGD COA 0.03302 0.43845 1.25
5 4AF0 IMP 0.02766 0.40019 1.25899
6 4K5S PM0 0.03364 0.42015 1.30597
7 4K5S FAD 0.01978 0.42015 1.30597
8 2HQM FAD 0.03314 0.41711 1.46138
9 2RAB FAD 0.03953 0.41624 1.51188
10 1Q0H NDP 0.01849 0.44236 1.72414
11 1Q0H FOM 0.01834 0.44113 1.72414
12 3GD4 NAD 0.02033 0.40672 1.76125
13 2R4J 13P 0.03659 0.42193 1.79641
14 4BV6 FAD 0.0231 0.42507 1.82556
15 5MZI FYK 0.02575 0.43451 1.95228
16 5MZI FAD 0.02514 0.43451 1.95228
17 3WBF API 0.04682 0.40187 1.96721
18 5KMS NAD 0.02859 0.42892 1.97531
19 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.01473 0.45188 2.04678
20 2JDR L20 0.01473 0.45188 2.04678
21 3T31 FAD 0.01689 0.44321 2.0595
22 3Q9T FAY 0.004079 0.46398 2.07972
23 4M52 FAD 0.01901 0.4331 2.14592
24 1PIG AGL GLC HMC AGL GLC BGC 0.01149 0.43867 2.17391
25 1PS9 NAP 0.01722 0.41813 2.17391
26 1QM5 GLC GLC GLC PO4 SGC GLC 0.03837 0.41127 2.17391
27 2DKH 3HB 0.02962 0.4162 2.19092
28 2DKH FAD 0.02334 0.4162 2.19092
29 5I39 FAD 0.02962 0.41979 2.20588
30 4YNU FAD 0.03643 0.41682 2.27671
31 4YNU LGC 0.04098 0.41682 2.27671
32 2QRK AMP 0.04273 0.40797 2.28426
33 5EZ7 FAD 0.02452 0.42543 2.29592
34 5JXZ ISC 0.01855 0.40603 2.30179
35 3LZW NAP 0.01065 0.45607 2.40964
36 3LZW FAD 0.005886 0.45607 2.40964
37 3U31 NAD 0.01389 0.42224 2.41379
38 1A27 NAP 0.02605 0.41839 2.42215
39 1NJR XYL 0.02755 0.41137 2.46479
40 3T4L ZEA 0.01284 0.41572 2.59259
41 3C88 ARG ARG GLY CYS NH2 0.04968 0.41317 2.63975
42 1O6Z NAD 0.02503 0.40521 2.64026
43 2VHW NAI 0.01529 0.43412 2.65252
44 5U3B 7TD 0.03178 0.40993 2.67559
45 3QWI NAP 0.01655 0.43145 2.79503
46 4RJK TDL 0.01704 0.42308 2.8021
47 4RJK TPP 0.01695 0.42017 2.8021
48 3FED BIX 0.009311 0.42175 2.95031
49 2VH6 GSV 0.03353 0.4002 2.98507
50 2VAP GDP 0.01987 0.42124 3.02198
51 3OVR 5SP 0.02214 0.40911 3.07018
52 3OND ADN 0.04764 0.41132 3.07377
53 3OND NAD 0.04764 0.41132 3.07377
54 3AFN NAP 0.0402 0.40766 3.10078
55 5J6Y BGC 0.008894 0.40451 3.19149
56 5J6Y GLC 0.008894 0.40451 3.19149
57 3O26 NDP 0.03854 0.40557 3.21543
58 4PVR ASP 0.01638 0.41192 3.22581
59 2RGJ FAD 0.01978 0.42136 3.23383
60 2B6N ALA PRO THR 0.003438 0.43212 3.23741
61 1DJN ADP 0.008165 0.43198 3.26087
62 1R27 MGD 0.04215 0.40904 3.26087
63 4GLL NAD 0.02875 0.41329 3.2641
64 5TTJ FAD 0.04036 0.41154 3.26531
65 4X8O AP5 0.04687 0.41523 3.27103
66 3OZ2 FAD 0.04241 0.40848 3.27456
67 3OZ2 OZ2 0.0455 0.40344 3.27456
68 2FAV APR 0.01793 0.41966 3.33333
69 3KAP FMN 0.00209 0.46364 3.40136
70 4EIP K2C 0.02649 0.42701 3.46084
71 4EIP FAD 0.02649 0.42701 3.46084
72 4JK3 NAD 0.02357 0.41544 3.4749
73 1NVM NAD 0.02748 0.41448 3.47826
74 3WV1 WHH 0.03621 0.41951 3.50877
75 1K27 MTM 0.02016 0.40613 3.53357
76 3ICT FAD 0.006228 0.45573 3.57143
77 1UJ2 ADP 0.01522 0.41886 3.57143
78 1UJ2 C5P 0.01632 0.4179 3.57143
79 3ICS FAD 0.04214 0.40729 3.57143
80 3ICR FAD 0.04347 0.40522 3.57143
81 5KJU 6TO 0.01749 0.41022 3.69515
82 5EPO NAP 0.04454 0.40622 3.81679
83 2NU8 COA 0.02396 0.42597 3.81944
84 3GDN FAD 0.04039 0.41015 3.83877
85 4J4H NAI 0.04389 0.41668 3.861
86 1PNO NAP 0.0409 0.40097 3.88889
87 5XDT MB3 0.03837 0.4028 3.8961
88 5XDT GDP 0.03012 0.40256 3.8961
89 5L0S UDP 0.03124 0.40139 3.92157
90 5EB4 FAD 0.02361 0.42289 3.94737
91 3LGS SAH 0.01715 0.40791 4.11985
92 3LGS ADE 0.01715 0.40791 4.11985
93 5U61 7WG 0.02061 0.42744 4.15225
94 1LUA NAP 0.004745 0.43685 4.18118
95 3FG2 FAD 0.01527 0.42779 4.20792
96 2GSD NAD 0.04328 0.40576 4.22886
97 4MO4 ACP 0.01586 0.43397 4.31267
98 5J60 FAD 0.02756 0.4207 4.375
99 1LTH NAD 0.02363 0.40737 4.38871
100 1U26 IHS 0.0152 0.40407 4.45104
101 3IHG FAD 0.0294 0.4079 4.48598
102 3QH2 3NM 0.006844 0.41468 4.52489
103 3S5W FAD 0.02321 0.42029 4.53564
104 4E13 NAD 0.01536 0.41489 4.59364
105 1E6E FAD 0.01203 0.43646 4.6875
106 4ZFL 4NK 0.02905 0.40312 4.70085
107 2Y6Q FAD 0.02855 0.4103 4.77387
108 2Y6Q I7T 0.04709 0.4103 4.77387
109 4J36 FAD 0.01253 0.43229 4.81928
110 4J36 1HR 0.02368 0.42622 4.81928
111 2OD9 A1R NCA 0.02733 0.43864 4.87013
112 2QQF A1R 0.02715 0.43389 4.87013
113 1WDI CIT 0.01044 0.40221 4.92754
114 3KOX Z98 0.02358 0.4081 4.95868
115 5A8Y VBM 0.01663 0.40991 5.04587
116 2IVF MD1 0.01689 0.42796 5.11364
117 2GZ3 NAP 0.04731 0.40599 5.19126
118 5NB7 8NQ 0.02939 0.40101 5.21739
119 2O4C NAD 0.04118 0.40864 5.26316
120 4P6G 2FZ 0.006472 0.42042 5.30973
121 1DJL NAP 0.04837 0.40017 5.31401
122 3ZBQ GDP 0.01426 0.41673 5.40541
123 1Q9I TEO 0.02504 0.43532 5.42907
124 4J56 FAD 0.03249 0.4205 5.43478
125 2UZH CDP 0.01415 0.413 5.45455
126 3WGT FAD 0.03678 0.42473 5.4755
127 1MV8 NAD 0.01007 0.4305 5.50459
128 1MUU NAD 0.01422 0.42165 5.50459
129 2PHN GDP 0.02813 0.40528 5.51181
130 2X3N FAD 0.02964 0.4168 5.51378
131 2VYN NAD 0.04108 0.40508 5.68862
132 1DXY NAD 0.03193 0.40175 5.70571
133 2OOR TXP 0.0336 0.40438 5.72917
134 1QF9 C5P 0.04169 0.40435 5.74534
135 1QF9 ADP 0.04169 0.40435 5.74534
136 1QF9 ALF 0.04169 0.40435 5.74534
137 3GMB FAD 0.03439 0.40758 5.78313
138 1LBZ FBP 0.02784 0.40333 5.95238
139 1ZK4 NAP 0.01167 0.44296 5.9761
140 4SGA ACE PRO ALA PRO PHE 0.01069 0.41927 6.07735
141 3ENG CBI 0.01653 0.40272 6.10329
142 4YLU R30 0.0275 0.40085 6.20915
143 5JWI ARG GLU 0.01679 0.40458 6.21118
144 2Q3O FMN 0.03387 0.40031 6.21118
145 2OUA AES 0.004877 0.40231 6.38298
146 5MZY 8EZ 0.01561 0.42474 6.41509
147 1WP4 NDP 0.02893 0.40429 6.57439
148 5DN9 NAD 0.02203 0.42027 6.59341
149 5U5G NAP 0.01744 0.41729 6.77966
150 2AMT 1AA 0.009423 0.43441 6.91824
151 1ZOS MTM 0.02309 0.40062 6.95652
152 2A8Y MTA 0.02431 0.40013 7.03704
153 2CDU FAD 0.02601 0.42044 7.07965
154 1DAK DPU 0.01741 0.43728 7.14286
155 4YSX FAD 0.01959 0.42999 7.69231
156 5ITZ GDP 0.02359 0.40749 7.75194
157 5ITZ GTP 0.03977 0.40058 7.75194
158 2GAG FOA 0.02715 0.42497 8.22981
159 2BNE U5P 0.02773 0.40274 8.29876
160 3P3G 3P3 0.0246 0.4146 8.33333
161 3P3G UKW 0.0246 0.4146 8.33333
162 1IV2 CDP 0.008289 0.42325 8.55263
163 3OJO NAD 0.007184 0.43568 8.58469
164 5EOW FAD 0.02599 0.41627 9.1358
165 3UTU 1TS 0.04887 0.4039 9.26641
166 3KLJ FAD 0.01944 0.42114 10.9091
167 2BRY FAD 0.02199 0.41761 11.0664
168 1J49 NAD 0.03669 0.40307 11.1111
169 1PN0 FAD 0.03586 0.41875 11.1278
170 1PN0 IPH 0.0369 0.41875 11.1278
171 3H8C NSZ 0.03841 0.40445 12.2727
172 5UKL SIX 0.03133 0.40594 12.9032
173 2P3T 993 0.02416 0.40527 13.4615
174 1ELE 0QN 0.01517 0.41882 13.75
175 5MF6 AR6 0.02948 0.41234 14.2384
176 5MF6 7M2 0.02948 0.41234 14.2384
177 3A2Q ACA ACA 0.000006249 0.58491 14.4016
178 4I5I NAD 0.02926 0.41073 14.6341
179 3A1I UNU 0.000005194 0.50286 15.547
180 1MHW BP4 CYS DAR TYR PEA 0.02153 0.40728 19.0476
181 1O9P MLA 0.0000003021 0.64641 19.8068
182 1D1G NDP 0.03417 0.40139 20.2381
183 4YJI TYL 0.0007525 0.47889 31.9192
184 5H6S HDH 0.000002342 0.57918 41.3721
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