Receptor
PDB id Resolution Class Description Source Keywords
5TK9 1.84 Å NON-ENZYME: OTHER STRUCTURE OF THE HD-DOMAIN PHOSPHOHYDROLASE OXSA WITH OXETAN BOUND BACILLUS MEGATERIUM METALLOPROTEIN METAL BINDING PROTEIN
Ref.: AN HD DOMAIN PHOSPHOHYDROLASE ACTIVE SITE TAILORED OXETANOCIN-A BIOSYNTHESIS. PROC. NATL. ACAD. SCI. V. 113 13750 2016 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7D7 A:202;
Valid;
none;
submit data
251.242 C10 H13 N5 O3 c1nc(...
MG A:201;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TK8 1.64 Å NON-ENZYME: OTHER STRUCTURE OF THE HD-DOMAIN PHOSPHOHYDROLASE OXSA WITH OXETAN MONOPHOSPHATE BOUND BACILLUS MEGATERIUM METALLOPROTEIN METAL BINDING PROTEIN
Ref.: AN HD DOMAIN PHOSPHOHYDROLASE ACTIVE SITE TAILORED OXETANOCIN-A BIOSYNTHESIS. PROC. NATL. ACAD. SCI. V. 113 13750 2016 U.S.A.
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5TK7 - 7D4 C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5TK8 - 7D5 C10 H14 N5 O6 P c1nc(c2c(n....
3 5TK9 - 7D7 C10 H13 N5 O3 c1nc(c2c(n....
4 5TK6 - 7D3 C10 H15 N5 O9 P2 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 1331 families.
1 5TK7 - 7D4 C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5TK8 - 7D5 C10 H14 N5 O6 P c1nc(c2c(n....
3 5TK9 - 7D7 C10 H13 N5 O3 c1nc(c2c(n....
4 5TK6 - 7D3 C10 H15 N5 O9 P2 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 1144 families.
1 5TK7 - 7D4 C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5TK8 - 7D5 C10 H14 N5 O6 P c1nc(c2c(n....
3 5TK9 - 7D7 C10 H13 N5 O3 c1nc(c2c(n....
4 5TK6 - 7D3 C10 H15 N5 O9 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7D7; Similar ligands found: 218
No: Ligand ECFP6 Tc MDL keys Tc
1 7D7 1 1
2 7D5 0.7 0.855072
3 RAB 0.660714 0.875
4 ADN 0.660714 0.875
5 XYA 0.660714 0.875
6 7D3 0.626866 0.830986
7 5N5 0.610169 0.846154
8 A4D 0.6 0.846154
9 5CD 0.6 0.830769
10 7D4 0.591549 0.830986
11 KL2 0.578125 0.760563
12 QQX 0.575758 0.72973
13 3AM 0.575758 0.8
14 3AD 0.57377 0.888889
15 EP4 0.571429 0.771429
16 5AD 0.568965 0.793651
17 ACK 0.567164 0.782609
18 QQY 0.567164 0.739726
19 DTA 0.5625 0.808824
20 M2T 0.5625 0.75
21 2AM 0.560606 0.763889
22 MTA 0.553846 0.794118
23 3L1 0.548387 0.876923
24 3D1 0.548387 0.876923
25 NWW 0.548387 0.78125
26 ZAS 0.544118 0.760563
27 A 0.544118 0.763889
28 AMP 0.544118 0.763889
29 3DH 0.537313 0.794118
30 OVE 0.536232 0.733333
31 CC5 0.533333 0.84375
32 Y3J 0.532258 0.769231
33 A3G 0.528571 0.823529
34 AOC 0.528571 0.820895
35 A3P 0.527778 0.763889
36 LMS 0.521739 0.670732
37 6RE 0.514286 0.753425
38 SRA 0.514286 0.723684
39 AMP MG 0.514286 0.774648
40 A3S 0.513514 0.835821
41 2A5 0.513158 0.746667
42 DSH 0.507042 0.788732
43 A2P 0.506849 0.75
44 A3N 0.5 0.808824
45 5X8 0.5 0.782609
46 ABM 0.5 0.743243
47 A3T 0.5 0.848485
48 ADP 0.5 0.743243
49 2VA 0.5 0.823529
50 A2D 0.5 0.743243
51 J7C 0.5 0.763889
52 45A 0.5 0.743243
53 AN2 0.493333 0.733333
54 GJV 0.493151 0.743243
55 S4M 0.493151 0.717949
56 PAP 0.487179 0.753425
57 AU1 0.486842 0.723684
58 A12 0.486486 0.736842
59 AP2 0.486486 0.736842
60 MAO 0.486486 0.708861
61 BA3 0.486486 0.743243
62 NEC 0.486111 0.791045
63 5F1 0.484848 0.80303
64 VRT 0.481013 0.788732
65 SO8 0.481013 0.811594
66 ATP 0.480519 0.743243
67 SFG 0.480519 0.794118
68 HEJ 0.480519 0.743243
69 AP5 0.48 0.743243
70 5AS 0.48 0.651163
71 B4P 0.48 0.743243
72 APC 0.474359 0.736842
73 5FA 0.474359 0.743243
74 AQP 0.474359 0.743243
75 AT4 0.473684 0.714286
76 ADP MG 0.473684 0.763889
77 ADP BEF 0.473684 0.763889
78 SON 0.473684 0.736842
79 A7D 0.473684 0.850746
80 101 0.472222 0.802817
81 NWQ 0.471429 0.757576
82 PPS 0.469136 0.670732
83 NOC 0.46875 0.784615
84 SA8 0.468354 0.743243
85 NVA 2AD 0.468354 0.777778
86 ATR 0.468354 0.739726
87 AGS 0.468354 0.705128
88 M33 0.467532 0.733333
89 MHZ 0.467532 0.708861
90 CA0 0.467532 0.723684
91 ADX 0.467532 0.670732
92 N5O 0.465753 0.808824
93 SAI 0.4625 0.774648
94 SAH 0.4625 0.785714
95 CUU 0.461538 0.743243
96 H1Q 0.461538 0.753425
97 50T 0.461538 0.733333
98 KG4 0.461538 0.723684
99 ACP 0.461538 0.723684
100 SP1 0.458333 0.72
101 RP1 0.458333 0.72
102 T99 0.45679 0.714286
103 SAM 0.45679 0.723684
104 TAT 0.45679 0.714286
105 ACQ 0.45679 0.723684
106 ANP 0.45679 0.723684
107 V3L 0.45679 0.743243
108 AR6 0.455696 0.743243
109 APR 0.455696 0.743243
110 PRX 0.455696 0.723684
111 N5A 0.453333 0.779412
112 KF5 0.453125 0.703125
113 5AL 0.451219 0.733333
114 EEM 0.451219 0.723684
115 ADP PO3 0.45 0.763889
116 ADV 0.45 0.736842
117 APC MG 0.45 0.767123
118 RBY 0.45 0.736842
119 ATP MG 0.45 0.763889
120 A5D 0.45 0.808824
121 AD9 0.45 0.723684
122 ARJ 0.447761 0.796875
123 AFX 0.447761 0.73913
124 D3Y 0.447059 0.811594
125 DA 0.445946 0.753425
126 D5M 0.445946 0.753425
127 ALF ADP 0.445783 0.705128
128 AV2 0.445783 0.697368
129 A5A 0.445783 0.654762
130 G5A 0.444444 0.651163
131 BEF ADP 0.444444 0.743243
132 V47 0.440476 0.779412
133 SSA 0.440476 0.651163
134 SRP 0.440476 0.736842
135 6YZ 0.440476 0.723684
136 SMM 0.440476 0.696203
137 S7M 0.440476 0.723684
138 3AT 0.439024 0.743243
139 GAP 0.439024 0.746667
140 J4G 0.438202 0.705128
141 HQG 0.435294 0.733333
142 VMS 0.435294 0.639535
143 54H 0.435294 0.639535
144 A2R 0.435294 0.733333
145 8LE 0.433735 0.705128
146 AAT 0.433735 0.767123
147 V2G 0.433735 0.708861
148 A22 0.430233 0.733333
149 GGZ 0.430233 0.646341
150 MAP 0.430233 0.705128
151 53H 0.430233 0.632184
152 TSB 0.430233 0.647059
153 5CA 0.430233 0.651163
154 DAL AMP 0.430233 0.733333
155 QA7 0.430233 0.705128
156 2BA 0.428571 0.760563
157 ATF 0.428571 0.714286
158 CMP 0.428571 0.771429
159 ANP MG 0.428571 0.733333
160 VO4 ADP 0.428571 0.723684
161 K15 0.426966 0.714286
162 5SV 0.425287 0.708861
163 8QN 0.425287 0.733333
164 S8M 0.425287 0.753425
165 GEK 0.425287 0.753425
166 25A 0.425287 0.743243
167 DAT 0.425 0.733333
168 8LH 0.423529 0.736842
169 3NZ 0.422222 0.777778
170 NX8 0.421687 0.753425
171 AS 0.421053 0.714286
172 DSZ 0.420455 0.632184
173 AMO 0.420455 0.714286
174 0UM 0.420455 0.756757
175 A1R 0.420455 0.74026
176 LSS 0.420455 0.617977
177 ADQ 0.420455 0.746667
178 0XU 0.419753 0.742857
179 103 0.418919 0.712329
180 52H 0.418605 0.632184
181 62X 0.41573 0.696203
182 AHX 0.41573 0.708861
183 LQJ 0.414894 0.767123
184 KY2 0.413793 0.746667
185 8X1 0.413793 0.666667
186 8LQ 0.413793 0.714286
187 ADP BMA 0.411111 0.746667
188 NA7 0.411111 0.736842
189 OZV 0.409091 0.743243
190 9ZD 0.409091 0.696203
191 QXP 0.409091 0.654762
192 OOB 0.409091 0.733333
193 9ZA 0.409091 0.696203
194 GSU 0.406593 0.632184
195 KAA 0.406593 0.647727
196 LAD 0.406593 0.721519
197 B5V 0.406593 0.714286
198 R2V 0.406593 0.654762
199 2FA 0.405797 0.811594
200 AF2 AF2 AF2 AF2 AF2 AF2 0.405063 0.712329
201 DTP 0.404762 0.733333
202 NSS 0.404494 0.632184
203 4AD 0.404494 0.705128
204 PAJ 0.404494 0.7
205 A3R 0.404494 0.74026
206 KYB 0.404494 0.746667
207 K3K 0.404255 0.8
208 NWZ 0.402439 0.739726
209 PTJ 0.402174 0.6875
210 FYA 0.402174 0.733333
211 ME8 0.402174 0.662651
212 1ZZ 0.402174 0.682927
213 NB8 0.402174 0.6875
214 NVA LMS 0.4 0.611111
215 DLL 0.4 0.733333
216 00A 0.4 0.696203
217 JNT 0.4 0.746667
218 K2H 0.4 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: 7D7; Similar ligands found: 202
No: Ligand Similarity coefficient
1 GNG 0.9560
2 MDR 0.9533
3 CL9 0.9532
4 NOS 0.9525
5 5FD 0.9517
6 9DI 0.9509
7 FMC 0.9499
8 FMB 0.9496
9 HPR 0.9440
10 PRH 0.9440
11 TBN 0.9437
12 AD3 0.9401
13 1DA 0.9394
14 GMP 0.9386
15 TMC 0.9385
16 3BH 0.9340
17 THM 0.9335
18 IMH 0.9331
19 DUR 0.9322
20 DCF 0.9321
21 UA2 0.9316
22 0DN 0.9305
23 MTP 0.9297
24 B86 0.9295
25 5ID 0.9295
26 4UO 0.9294
27 MCY 0.9288
28 6MD 0.9273
29 EKH 0.9273
30 DCZ 0.9258
31 DBS 0.9251
32 CFE 0.9239
33 H7S 0.9228
34 FTU 0.9224
35 IMG 0.9221
36 5UD 0.9218
37 CTE 0.9206
38 8HG 0.9199
39 8OX 0.9195
40 TRP 0.9194
41 PUR 0.9190
42 F01 0.9187
43 AHU 0.9182
44 LTN 0.9174
45 3DT 0.9168
46 5BT 0.9161
47 26A 0.9150
48 DBM 0.9150
49 SCT 0.9143
50 5I5 0.9126
51 CDY 0.9114
52 RVD 0.9111
53 4OG 0.9092
54 FM2 0.9091
55 RPP 0.9091
56 URI 0.9085
57 5MD 0.9081
58 ZIQ 0.9072
59 EXX 0.9072
60 MG7 0.9069
61 DDU 0.9058
62 THU 0.9057
63 5NB 0.9040
64 13A 0.9040
65 6ZW 0.9025
66 EXL 0.9014
67 CTN 0.9002
68 HBI 0.8993
69 H2B 0.8993
70 4AB 0.8988
71 9UL 0.8987
72 H4B 0.8986
73 XIF XYP 0.8971
74 XYP XIF 0.8971
75 MPU 0.8971
76 LLT 0.8971
77 7CI 0.8969
78 DTE 0.8967
79 RFZ 0.8961
80 MTH 0.8958
81 ID2 0.8952
82 MCF 0.8941
83 XTS 0.8926
84 SGP 0.8919
85 ZYV 0.8904
86 5JT 0.8903
87 MZR 0.8898
88 PE2 0.8897
89 8DA 0.8896
90 AOJ 0.8889
91 ITW 0.8888
92 ARP 0.8887
93 0GA 0.8879
94 DTR 0.8878
95 XYP AHR 0.8870
96 AR3 0.8865
97 BIO 0.8858
98 XYS XYP 0.8857
99 ACE TRP 0.8855
100 TYU 0.8849
101 4GU 0.8839
102 ZYW 0.8839
103 KYN 0.8834
104 MTM 0.8827
105 78U 0.8826
106 3RP 0.8823
107 JY4 0.8819
108 TO1 0.8813
109 92O 0.8813
110 CTD 0.8812
111 LDC 0.8807
112 EAT 0.8805
113 B5A 0.8802
114 HO4 0.8800
115 5AE 0.8797
116 UUA 0.8795
117 AC2 0.8794
118 CNI 0.8787
119 NEO 0.8784
120 W29 0.8779
121 XYP XDN 0.8779
122 SG2 0.8778
123 XYP XYP 0.8776
124 XDN XYP 0.8775
125 ZSP 0.8775
126 TIA 0.8773
127 7AP 0.8772
128 5V7 0.8768
129 IOS 0.8762
130 BHS 0.8761
131 5GV 0.8759
132 XIL 0.8759
133 MR6 0.8759
134 XDL XYP 0.8759
135 NEU 0.8753
136 N2M 0.8752
137 2TU 0.8750
138 0J4 0.8743
139 M5H 0.8740
140 ZEB 0.8734
141 ETV 0.8732
142 URD 0.8728
143 APS 0.8726
144 NPS 0.8725
145 BVD 0.8723
146 SKF 0.8712
147 GL6 0.8711
148 MBY 0.8710
149 A4G 0.8709
150 6J3 0.8708
151 6J9 0.8701
152 WS6 0.8699
153 DNQ 0.8698
154 X11 0.8698
155 4Z9 0.8697
156 OCZ 0.8691
157 GA2 0.8688
158 DAH 0.8686
159 YOF 0.8685
160 14Z 0.8677
161 DBQ 0.8676
162 JMQ 0.8671
163 ALN 0.8670
164 PF1 0.8669
165 N1E 0.8666
166 2QV 0.8664
167 2K8 0.8654
168 FYR 0.8648
169 X2M 0.8642
170 X04 0.8640
171 0J2 0.8637
172 2GD 0.8634
173 BP7 0.8633
174 3Y7 0.8627
175 1ZC 0.8625
176 GEO 0.8624
177 2QU 0.8621
178 4I5 0.8615
179 EXD 0.8615
180 KP2 0.8614
181 HRM 0.8612
182 QMS 0.8612
183 092 0.8609
184 22L 0.8604
185 WOE 0.8603
186 78P 0.8603
187 T1N 0.8601
188 PLP 0.8601
189 TLF 0.8596
190 2O6 0.8594
191 PMP 0.8589
192 ZEC 0.8589
193 ID8 0.8588
194 X48 0.8586
195 XYS XYS 0.8577
196 YF3 0.8568
197 BQ2 0.8563
198 159 0.8550
199 4OZ 0.8546
200 1Q4 0.8545
201 SGV 0.8544
202 IYR 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TK8; Ligand: 7D5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5tk8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5TK8; Ligand: 7D5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5tk8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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