Receptor
PDB id Resolution Class Description Source Keywords
4AP9 1.78 Å EC: 3.1.3.3 CRYSTAL STRUCTURE OF PHOSPHOSERINE PHOSPHATASE FROM T.ONNURI COMPLEX WITH NDSB-201 THERMOCOCCUS ONNURINEUS HYDROLASE HALOACID DEHALOGENASE SUPERFAMILY NDSB
Ref.: IDENTIFICATION OF A NOVEL LIGAND BINDING SITE IN PHOSPHOSERINE PHOSPHATASE FROM THE HYPERTHERMOPHILI ARCHAEON THERMOCOCCUS ONNURINEUS. PROTEINS V. 81 819 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PS A:201;
A:202;
B:202;
C:201;
C:202;
D:202;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
201.243 C8 H11 N O3 S c1cc[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AP9 1.78 Å EC: 3.1.3.3 CRYSTAL STRUCTURE OF PHOSPHOSERINE PHOSPHATASE FROM T.ONNURI COMPLEX WITH NDSB-201 THERMOCOCCUS ONNURINEUS HYDROLASE HALOACID DEHALOGENASE SUPERFAMILY NDSB
Ref.: IDENTIFICATION OF A NOVEL LIGAND BINDING SITE IN PHOSPHOSERINE PHOSPHATASE FROM THE HYPERTHERMOPHILI ARCHAEON THERMOCOCCUS ONNURINEUS. PROTEINS V. 81 819 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4AP9 - 1PS C8 H11 N O3 S c1cc[n+](c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4AP9 - 1PS C8 H11 N O3 S c1cc[n+](c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4AP9 - 1PS C8 H11 N O3 S c1cc[n+](c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1PS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1PS 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4ap9.bio2) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4AP9; Ligand: 1PS; 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: 4ap9.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found: 266
This union binding pocket(no: 3) in the query (biounit: 4ap9.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BZ1 TAU 0.002429 0.4838 None
2 2P4T NAP 0.00004018 0.47112 None
3 4LBP 1WG 0.00009603 0.45458 None
4 4TMK T5A 0.006702 0.43865 None
5 1UO5 PIH 0.02114 0.43188 None
6 1UO4 PIH 0.01642 0.4295 None
7 1UW1 ADP 0.005922 0.41786 None
8 1NU4 MLA 0.03463 0.4123 None
9 2QLX RM4 0.01511 0.41097 None
10 3HZS M0E 0.004523 0.41044 None
11 3KPE TM3 0.01455 0.40613 None
12 1FW1 GSH 0.003118 0.40467 None
13 1JN2 SFP 0.0496 0.43036 0.995025
14 2V9M CIT 0.000003674 0.44324 1.49254
15 1QDS PGA 0.005724 0.40347 1.49254
16 1DL7 NCH 0.002988 0.47884 1.78571
17 1I2B UPG 0.00002719 0.54272 1.99005
18 1I2B NAD 0.00002719 0.54272 1.99005
19 1I2B USQ 0.00002719 0.54272 1.99005
20 2BGM NAJ 0.00005202 0.49649 1.99005
21 1LTH NAD 0.0004492 0.4572 1.99005
22 2BGM MAX 0.0009097 0.41427 1.99005
23 2PAR TMP 0.008721 0.40136 1.99005
24 3QDY A2G GAL 0.0007548 0.47986 2.0979
25 3QDT A2G GAL 0.001121 0.4716 2.0979
26 3QDY CBS 0.008898 0.42168 2.0979
27 3BY8 MLT 0.004927 0.4336 2.11268
28 3O03 NAP 0.00005583 0.49531 2.48756
29 1EDO NAP 0.0001552 0.48649 2.48756
30 2JE7 XMM 0.00003481 0.46617 2.48756
31 2H6B 3C4 0.0005574 0.45541 2.48756
32 1R0X ATP 0.0001684 0.45232 2.48756
33 4U36 TNR 0.0001922 0.43712 2.48756
34 3O03 GCO 0.00003071 0.43276 2.48756
35 4AAW R84 0.002473 0.42575 2.48756
36 1RYD GLC 0.00703 0.42029 2.48756
37 1XE7 GUN 0.02706 0.41103 2.48756
38 2VJJ RAM GLC GAL NAG NAG GLC 0.01047 0.40347 2.48756
39 3DCJ THH 0.01638 0.40333 2.48756
40 1UQX MMA 0.000008086 0.48366 2.65487
41 2BOI MFU 0.006664 0.41038 2.65487
42 4G28 0W8 0.00904 0.40012 2.68456
43 3UEC ALA ARG TPO LYS 0.009004 0.42144 2.73973
44 4N02 FNR 0.0000101 0.51953 2.98507
45 2NZ2 ASP 0.00004751 0.49976 2.98507
46 4CMF PXG 0.00003597 0.49658 2.98507
47 1XMV ADP 0.00007506 0.48559 2.98507
48 1JQ5 NAD 0.00238 0.46264 2.98507
49 4WVH ASP HIS ASP ALA HIS ALA 0.000292 0.46024 2.98507
50 2A0W DIH 0.0001478 0.45505 2.98507
51 3VOZ 04A 0.0001026 0.448 2.98507
52 3CXO 3LR 0.0002506 0.44015 2.98507
53 3BHO B4P 0.01048 0.4398 2.98507
54 3CXO 1N5 0.0004192 0.43545 2.98507
55 3ZPG 5GP 0.0121 0.42872 2.98507
56 1FS5 TLA 0.0006206 0.42413 2.98507
57 3LTW HLZ 0.0063 0.42242 2.98507
58 2W8Q SIN 0.0004168 0.41787 2.98507
59 1SAZ ACP 0.01522 0.41163 2.98507
60 4C25 13P 0.00002224 0.40589 2.98507
61 2NT8 ATP 0.003181 0.40189 2.98507
62 2VAR AMP 0.006357 0.40169 2.98507
63 1MG1 MAL 0.001695 0.40163 2.98507
64 1A5Z FBP 0.000002933 0.48862 3.1348
65 1A5Z OXM 0.00707 0.43305 3.1348
66 4DN8 BMA 0.0001791 0.49143 3.20513
67 1D09 PAL 0.004755 0.44359 3.26797
68 4F8L GAL 0.02573 0.42712 3.44828
69 2X61 NGA GAL SIA 0.00003647 0.50239 3.48259
70 2X61 CH 0.00003244 0.48632 3.48259
71 1LCP PLU 0.00001131 0.48086 3.48259
72 3PHQ KDO 0.006521 0.4698 3.48259
73 3K3G MMU 0.0003991 0.46475 3.48259
74 4M7F BM3 0.0006698 0.45195 3.48259
75 1FX8 BOG 0.0001116 0.44672 3.48259
76 1B74 DGN 0.004327 0.44334 3.48259
77 1V1A ADP 0.00023 0.44144 3.48259
78 1WL4 COA 0.0008795 0.4386 3.48259
79 1H16 PYR 0.007096 0.43297 3.48259
80 3TO7 COA 0.001503 0.42472 3.48259
81 2FMD MAN MAN 0.0002723 0.42394 3.48259
82 4HZD COA 0.002372 0.41412 3.48259
83 3FS8 ACO 0.01812 0.41162 3.48259
84 1J2Z SOG 0.001891 0.40612 3.48259
85 1O5O U5P 0.01364 0.40383 3.48259
86 1O6B ADP 0.0003693 0.45355 3.5503
87 3NJQ NJQ 0.0001299 0.40223 3.62694
88 3H86 AP5 0.00709 0.41222 3.64583
89 1YOA FMN 0.006916 0.45875 3.77358
90 1SS4 GSH 0.0009419 0.5129 3.92157
91 1SC3 MLI 0.02009 0.41109 3.93258
92 3RO7 TDR 0.0008501 0.47007 3.9801
93 4QN7 G39 0.000168 0.45518 3.9801
94 2IMP NAI 0.001375 0.4544 3.9801
95 3NOJ PYR 0.0009375 0.44905 3.9801
96 2BNE U5P 0.0002574 0.4465 3.9801
97 1A8S PPI 0.0005923 0.43915 3.9801
98 1Y7P RIP 0.002348 0.43542 3.9801
99 1F8F NAD 0.00193 0.43488 3.9801
100 2Q3M MLA 0.009399 0.43426 3.9801
101 2IMP LAC 0.0001511 0.43235 3.9801
102 1TV5 N8E 0.0005149 0.41916 3.9801
103 1TV5 ORO 0.0008097 0.4191 3.9801
104 1SSQ CYS 0.003756 0.41764 3.9801
105 2AEB ABH 0.003364 0.4069 3.9801
106 3L24 GOA 0.03686 0.40419 3.9801
107 2ZO9 MLI 0.005719 0.40126 3.9801
108 1OMZ UD2 0.0002358 0.45967 4.47761
109 4OYA 1VE 0.006538 0.43526 4.47761
110 1OTH PAO 0.0006505 0.43018 4.47761
111 3A8U PLP 0.0005539 0.42156 4.47761
112 1XHL NDP 0.003873 0.40288 4.47761
113 3LZW FAD 0.006097 0.40268 4.47761
114 2Q8H TF4 0.04217 0.40119 4.47761
115 1OFH ADP 0.00006481 0.49376 4.5977
116 4JCA CIT 0.03985 0.40903 4.79042
117 3FPZ AHZ 0.00003225 0.51936 4.97512
118 1XX4 BAM 0.0001019 0.48983 4.97512
119 1LDM OXM 0.00003852 0.48828 4.97512
120 1T26 NAI 0.0006701 0.47376 4.97512
121 1T26 GBD 0.0006701 0.47376 4.97512
122 1I9G SAM 0.0001617 0.46791 4.97512
123 4RJK PYR 0.006978 0.43332 4.97512
124 3B9Z CO2 0.006288 0.42246 4.97512
125 2BO4 FLC 0.01922 0.4061 4.97512
126 2X24 X24 0.02736 0.40149 4.97512
127 1ORR NAD 0.03942 0.40039 4.97512
128 4LO6 SIA GAL 0.0007397 0.47592 5.26316
129 4AF5 CIT 0.01296 0.40838 5.26316
130 1ZJ6 G3D 0.004444 0.40326 5.34759
131 4GQB 0XU 0.00004303 0.49573 5.47264
132 1GSA ADP 0.0001241 0.47431 5.47264
133 1O9U ADZ 0.007106 0.44037 5.47264
134 2Y7P SAL 0.002082 0.43144 5.47264
135 4WBD ADP 0.005836 0.43019 5.47264
136 2OWZ CIT 0.006962 0.42048 5.47264
137 4TSK NDP 0.006383 0.41655 5.47264
138 2YBQ UP2 0.00311 0.41106 5.47264
139 1GSA GSH 0.0225 0.40585 5.47264
140 4B2G V1N 0.02743 0.40436 5.47264
141 3NNF AKG 0.01607 0.40419 5.47264
142 4WBD CIT 0.02812 0.40398 5.47264
143 4NAO AKG 0.0223 0.40308 5.47264
144 4K30 NLG 0.01008 0.40287 5.625
145 3GM5 CIT 0.01422 0.40658 5.66038
146 1C1L GAL BGC 0.01854 0.40683 5.83942
147 2O66 FLC 0.006179 0.41706 5.92593
148 2NLI LAC 0.00002283 0.504 5.97015
149 2NLI FMN 0.00002283 0.504 5.97015
150 1ZFJ IMP 0.0009814 0.46804 5.97015
151 2GN2 C5P 0.00004676 0.45984 5.97015
152 1NAA 6FA 0.0238 0.43133 5.97015
153 1NAA ABL 0.03147 0.42961 5.97015
154 1DXY COI 0.00006721 0.41011 5.97015
155 2VDJ HSE 0.02685 0.40496 5.97015
156 5DRN 5CT 0.04759 0.40161 5.97015
157 3MD0 GDP 0.008349 0.40152 5.97015
158 2TOH HBI 0.002231 0.40109 5.97015
159 4JWX 1N4 0.01139 0.40065 5.97015
160 4Q3F TLA 0.004456 0.41253 5.98291
161 2FWP ICR 0.00003665 0.47879 6.01093
162 2FWP CIT 0.0000552 0.46629 6.01093
163 1JOT GAL A2G 0.0007538 0.43787 6.01504
164 4HGP KDO 0.004695 0.40351 6.11111
165 1C3M MAN MAN 0.0001689 0.40842 6.12245
166 2W3L DRO 0.01881 0.41904 6.25
167 4B16 NAG 0.001213 0.489 6.46766
168 1V5F TPP 0.001563 0.47483 6.46766
169 1V5F FAD 0.001563 0.47483 6.46766
170 4IVG ANP 0.0006309 0.44981 6.46766
171 1G8S MET 0.003205 0.43554 6.46766
172 4HZO COA 0.002232 0.43018 6.46766
173 1VCO GLN 0.00006296 0.41225 6.46766
174 4L2H AR6 AR6 0.02718 0.41125 6.46766
175 3CF6 SP1 0.002147 0.40627 6.46766
176 2Q37 3AL 0.00383 0.42602 6.62983
177 3K9W ADE 0.00007943 0.51206 6.95187
178 3K9W 4PS 0.00007943 0.51206 6.95187
179 4G1V FAD 0.0003934 0.48372 6.96517
180 4HZX G39 0.001448 0.42641 6.96517
181 3CL7 HYN 0.0007264 0.41758 6.96517
182 2NCD ADP 0.007675 0.41299 6.96517
183 2XBP ATP 0.009664 0.40233 7.07965
184 3F81 STT 0.001762 0.4708 7.10383
185 1NXJ GLV 0.004619 0.4119 7.10383
186 1NXJ TLA 0.002399 0.40248 7.10383
187 2YYJ 4HP 0.00001392 0.53538 7.46269
188 1X1T NAD 0.0002141 0.48247 7.46269
189 4KCF FMN 0.00006063 0.47379 7.46269
190 1RRC ADP 0.00001271 0.47255 7.46269
191 4KCF AKM 0.0002622 0.46415 7.46269
192 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.0004149 0.45618 7.46269
193 2YYJ FAD 0.03834 0.41364 7.46269
194 2VQ5 LDP 0.02899 0.4095 7.46269
195 2GJ3 FAD 0.0008419 0.46165 7.5
196 3R51 MMA 0.0143 0.42505 7.5
197 1NME 159 0.000204 0.40658 7.53425
198 2HMT NAI 0.0002694 0.46174 7.63889
199 2FAV APR 0.005264 0.44663 7.77778
200 1NVU GTP 0.0001741 0.47464 7.83133
201 3I8T LBT 0.0002724 0.46821 7.92683
202 1MVN PCO 0.000573 0.45622 7.9602
203 1MVN FMN 0.0008622 0.43345 7.9602
204 4LCQ URQ 0.00001453 0.41907 7.9602
205 2Z5Y HRM 0.00001582 0.41499 7.9602
206 2CJA ATP 0.01964 0.40949 7.9602
207 1TDF FAD 0.006961 0.40808 7.9602
208 1TDF NAP 0.01938 0.40528 7.9602
209 2HVK TBA 0.000006738 0.55495 8.06452
210 2J8R MSL 0.01283 0.40466 8.13953
211 1GJW GLC 0.004042 0.43759 8.45771
212 4MWV BCZ 0.0009028 0.43155 8.45771
213 3TA2 AKG 0.000524 0.42905 8.47458
214 3TA2 ATP 0.003811 0.40498 8.47458
215 43CA NPO 0.004673 0.47304 8.84956
216 3OIG NAD 0.00003117 0.50688 8.95522
217 2BLE 5GP 0.00005857 0.49635 8.95522
218 1WVC CTP 0.0002207 0.48864 8.95522
219 3OIG IMJ 0.00004669 0.47202 8.95522
220 3SQG COM 0.01637 0.42956 8.95522
221 2ZJ5 ADP 0.006925 0.41492 8.95522
222 1BTN I3P 0.002752 0.48533 9.43396
223 3Q3C NAD 0.0001252 0.47818 9.45274
224 3FSJ D7K 0.0003023 0.47514 9.45274
225 2Q1A 2KT 0.00002452 0.44528 9.45274
226 1QJC PNS 0.006218 0.41438 9.49367
227 4LTN NAI 0.002027 0.42898 9.64467
228 4LTN FMN 0.003285 0.41748 9.64467
229 1JA9 NDP 0.0001062 0.49295 9.95025
230 3AR5 TM1 0.04026 0.40675 9.95025
231 2IZ1 ATR 0.01653 0.40365 9.95025
232 1JA9 PYQ 0.002966 0.40294 9.95025
233 1FWE HAE 0.007 0.40461 10
234 1SQ5 PAU 0.008357 0.40627 10.4478
235 1Q3Q ANP 0.001958 0.43621 10.9453
236 1GPJ CIT 0.003375 0.43454 10.9453
237 3PNA CMP 0.007864 0.40257 11.039
238 3VCA PRO 0.00045 0.46255 11.4428
239 3ZGE ASP 0.01507 0.41715 11.4428
240 3SUC ATP 0.0001874 0.45742 11.9403
241 1YOE RIB 0.00001832 0.47952 12.4378
242 4GYW UDP 0.001634 0.41609 12.4378
243 2WK9 PLP 0.04025 0.40926 12.4378
244 3VHZ L2P GLC MAN SGA 0.0217 0.40136 12.4378
245 4PNO U5P 0.00009867 0.4598 12.5
246 4EKV BTN 0.00006845 0.46615 12.5786
247 4M5P MLA 0.01635 0.4296 13.4328
248 1REO FAD 0.03362 0.41189 13.4328
249 4M5P 23W 0.02114 0.41001 13.4328
250 1JGS SAL 0.04528 0.41338 13.7681
251 3TKA CTN 0.004343 0.47908 13.9303
252 2QS8 MET 0.00007687 0.45793 14.9254
253 2V5E SCR 0.026 0.41893 15.5
254 3MB5 SAM 0.001194 0.43939 15.9204
255 1YBH P22 0.000002702 0.51218 16.4179
256 1YBH FAD 0.0003009 0.48445 16.4179
257 1YBH CIE 0.0005738 0.44101 16.4179
258 1RZM E4P 0.005364 0.43189 16.4179
259 4A3R CIT 0.0003419 0.44416 17.9104
260 3CTY FAD 0.04311 0.41455 17.9104
261 2D4V NAD 0.0314 0.40609 17.9104
262 4AF0 MOA 0.00002026 0.43221 18.408
263 3VKX T3 0.0007166 0.41116 19.403
264 1T0S BML 0.005139 0.43974 19.7674
265 1QH9 LAC 0.001438 0.45108 20.8955
266 1Z44 NPO 0.04274 0.41479 24.3781
Pocket No.: 4; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ap9.bio1) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found: 44
This union binding pocket(no: 5) in the query (biounit: 4ap9.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WGC SIA GAL BGC 0.03396 0.42039 None
2 4F4S EFO 0.0115 0.40047 None
3 1F7L COA 0.001826 0.41632 1.65289
4 4OE4 NAD 0.00101 0.42137 1.99005
5 2ZI8 SDT 0.00001021 0.41957 2.48756
6 4O8A 2OP 0.01908 0.41872 2.48756
7 4MOB ADP 0.0005804 0.42419 2.98507
8 1QO0 BMD 0.009531 0.41437 2.98507
9 2Z9V PXM 0.00562 0.41347 2.98507
10 1OGD RIP 0.004821 0.41624 3.05344
11 1RYI GOA 0.01164 0.44549 3.48259
12 1WRA PC 0.008425 0.42279 3.48259
13 3CEV ARG 0.00716 0.40421 3.48259
14 2F2U M77 0.006177 0.40218 3.48259
15 3EJ0 11X 0.0004021 0.46461 3.57143
16 2ZWS PLM 0.005331 0.46499 4.47761
17 1Y1A GSH 0.01409 0.43784 4.91803
18 4M6T SAM 0.003609 0.41094 4.91803
19 1U7Z PMT 0.001076 0.42382 5.30973
20 2YP9 SIA CMO 0.0003312 0.43276 5.47264
21 4W6Z ETF 0.01198 0.42198 5.47264
22 2B7N NTM 0.001326 0.44587 5.97015
23 3W8S GSH 0.001919 0.43896 5.97015
24 1W55 C 0.001195 0.43756 5.97015
25 1UGX GAL MGC 0.00003433 0.40379 6.01504
26 3WE0 FAD 0.009649 0.40019 6.46766
27 1FA2 DOM 0.000622 0.42646 6.96517
28 1H8P PC 0.003163 0.45805 7.33945
29 1Y0L HAN 0.04253 0.40417 7.46269
30 2XDQ MGX 0.03362 0.40623 7.9602
31 4F06 PHB 0.02818 0.40062 8.45771
32 2E1A MSE 0.003592 0.41631 9.33333
33 4NC7 I3C 0.006926 0.42674 11.1111
34 1H8G CHT 0.03325 0.42091 11.5789
35 2PNZ UDP 0.00006518 0.45496 12.4378
36 2WL9 MBD 0.000221 0.40721 12.4378
37 2YVF FAD 0.0161 0.40308 12.4378
38 2YVF NAD 0.01672 0.40308 12.4378
39 3QV9 QV7 0.009549 0.40889 13.4328
40 2CCV A2G 0.0005906 0.42237 13.8614
41 3Q9T FAY 0.004605 0.4071 15.9204
42 1FNZ A2G 0.0001945 0.4161 20.8955
43 4B7J G39 0.003108 0.40751 22.3881
44 1Z42 HBA 0.0225 0.43067 24.3781
Pocket No.: 6; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ap9.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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