Receptor
PDB id Resolution Class Description Source Keywords
6HWR 1.95 Å EC: 3.1.3.2 RED KIDNEY BEAN PURPLE ACID PHOSPHATASE IN COMPLEX WITH ADEN DIVANADATE PHASEOLUS VULGARIS PURPLE ACID PHOSPHATASE METALLOHYDROLASES TRANSITION STATECATALYSIS OSTEOPOROSIS METAL BINDING PROTEIN
Ref.: THE BINDING MODE OF AN ADP ANALOGUE TO A METALLOHYD MIMICS THE LIKELY TRANSITION STATE. CHEMBIOCHEM V. 20 1536 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:501;
A:501;
D:501;
C:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
FE A:502;
B:502;
D:502;
C:502;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
SO4 C:506;
C:507;
D:503;
A:503;
D:510;
A:510;
C:504;
B:510;
A:514;
C:508;
C:509;
D:514;
B:503;
C:505;
A:513;
A:506;
B:506;
A:507;
D:512;
D:507;
B:507;
D:516;
B:505;
A:504;
C:503;
D:506;
D:515;
D:504;
D:511;
A:512;
D:509;
D:505;
A:511;
D:513;
A:509;
B:504;
D:508;
B:508;
A:508;
A:505;
A:515;
B:509;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
EDO D:520;
A:519;
D:519;
D:521;
C:511;
A:518;
D:517;
C:512;
D:518;
A:517;
B:514;
A:520;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NAG B:519;
B:518;
D:527;
C:518;
A:523;
C:517;
D:528;
A:524;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
VV6 B:521;
Invalid;
none;
submit data
589.734 H12 O17 V6 O[V](...
VN3 D:532;
Invalid;
none;
submit data
98.94 O3 V O=[V-...
NAG FUC NAG F:1;
H:1;
E:1;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
n/a n/a
IPA D:531;
Invalid;
none;
submit data
60.095 C3 H8 O CC(C)...
NA A:526;
D:529;
A:525;
C:519;
B:520;
Invalid;
Invalid;
Invalid;
Part of Protein;
Invalid;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
PGE D:522;
C:513;
D:523;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
GOL B:511;
B:513;
B:512;
A:516;
C:510;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
H1Q A:527;
Valid;
Atoms found LESS than expected: % Diff = 0.357;
submit data
481.12 C10 H13 N5 O11 V2 c1nc(...
H1W D:530;
Invalid;
none;
submit data
135.978 H5 O5 V O[V](...
NAG NAG G:1;
Invalid;
none;
submit data
408.404 n/a O=C(N...
H1T C:520;
Invalid;
none;
submit data
676.579 O20 V7 O=[V]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HWR 1.95 Å EC: 3.1.3.2 RED KIDNEY BEAN PURPLE ACID PHOSPHATASE IN COMPLEX WITH ADEN DIVANADATE PHASEOLUS VULGARIS PURPLE ACID PHOSPHATASE METALLOHYDROLASES TRANSITION STATECATALYSIS OSTEOPOROSIS METAL BINDING PROTEIN
Ref.: THE BINDING MODE OF AN ADP ANALOGUE TO A METALLOHYD MIMICS THE LIKELY TRANSITION STATE. CHEMBIOCHEM V. 20 1536 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6HWR - H1Q C10 H13 N5 O11 V2 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 6HWR - H1Q C10 H13 N5 O11 V2 c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6HWR - H1Q C10 H13 N5 O11 V2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: H1Q; Similar ligands found: 279
No: Ligand ECFP6 Tc MDL keys Tc
1 H1Q 1 1
2 AMP MG 0.620253 0.942857
3 AOC 0.6125 0.833333
4 A 0.607595 0.929577
5 AMP 0.607595 0.929577
6 LMS 0.607595 0.814815
7 45A 0.604938 0.90411
8 ABM 0.604938 0.90411
9 SRA 0.6 0.88
10 XYA 0.597222 0.830986
11 ADN 0.597222 0.830986
12 RAB 0.597222 0.830986
13 A2D 0.585366 0.90411
14 5AS 0.583333 0.767442
15 ADP 0.583333 0.90411
16 50T 0.581395 0.944444
17 5N5 0.581081 0.805556
18 ADP BEF 0.576471 0.929577
19 ADP MG 0.576471 0.929577
20 SON 0.576471 0.868421
21 5CD 0.573333 0.816901
22 A4D 0.573333 0.805556
23 BA3 0.571429 0.90411
24 AP2 0.571429 0.868421
25 A12 0.571429 0.868421
26 M33 0.569767 0.891892
27 APC MG 0.568182 0.90411
28 AP5 0.564706 0.90411
29 B4P 0.564706 0.90411
30 DTA 0.564103 0.797297
31 AN2 0.55814 0.891892
32 AT4 0.55814 0.868421
33 AU1 0.551724 0.88
34 CA0 0.551724 0.88
35 ADX 0.551724 0.814815
36 EP4 0.551282 0.763158
37 ADP PO3 0.550562 0.929577
38 AGS 0.550562 0.857143
39 AD9 0.550562 0.931507
40 ATP MG 0.550562 0.929577
41 ACP 0.545455 0.88
42 ATP 0.545455 0.90411
43 KG4 0.545455 0.88
44 HEJ 0.545455 0.90411
45 BEF ADP 0.544444 0.930556
46 M2T 0.544304 0.766234
47 ALF ADP 0.543478 0.881579
48 3DH 0.54321 0.783784
49 PRX 0.539326 0.88
50 AR6 0.539326 0.90411
51 APC 0.539326 0.868421
52 AQP 0.539326 0.90411
53 5FA 0.539326 0.90411
54 APR 0.539326 0.90411
55 GAP 0.538462 0.88
56 MTA 0.5375 0.783784
57 ADV 0.533333 0.868421
58 RBY 0.533333 0.868421
59 G5A 0.527473 0.767442
60 ANP MG 0.526882 0.917808
61 VO4 ADP 0.526882 0.958333
62 ACQ 0.521739 0.88
63 T99 0.521739 0.868421
64 TAT 0.521739 0.868421
65 ANP 0.521739 0.88
66 SRP 0.521277 0.868421
67 8LE 0.516129 0.857143
68 5AL 0.516129 0.891892
69 V2G 0.516129 0.835443
70 ZAS 0.511905 0.8
71 J7C 0.511628 0.75641
72 A3N 0.511628 0.773333
73 ATF 0.510638 0.868421
74 A5A 0.510638 0.795181
75 DAL AMP 0.510417 0.891892
76 MAP 0.510417 0.881579
77 5AD 0.506667 0.757143
78 6RE 0.505882 0.769231
79 SSA 0.505263 0.767442
80 8LH 0.505263 0.868421
81 6YZ 0.505263 0.88
82 LEU LMS 0.50505 0.758621
83 MYR AMP 0.504951 0.804878
84 MAO 0.5 0.768293
85 WAQ 0.5 0.846154
86 54H 0.5 0.776471
87 DSH 0.5 0.734177
88 VMS 0.5 0.776471
89 52H 0.5 0.767442
90 A3R 0.5 0.846154
91 HQG 0.5 0.891892
92 GSU 0.5 0.767442
93 A1R 0.5 0.846154
94 1ZZ 0.49505 0.804878
95 QA7 0.494845 0.857143
96 53H 0.494845 0.767442
97 8LQ 0.494845 0.868421
98 TSB 0.494845 0.785714
99 8X1 0.494845 0.741573
100 5CA 0.494845 0.767442
101 A22 0.494845 0.891892
102 NWW 0.493671 0.746479
103 ADP BMA 0.49 0.88
104 OOB 0.489796 0.891892
105 9ZA 0.489796 0.846154
106 8QN 0.489796 0.891892
107 9ZD 0.489796 0.846154
108 OZV 0.489796 0.90411
109 5SV 0.489796 0.835443
110 25A 0.489796 0.90411
111 S4M 0.488636 0.694118
112 GJV 0.488636 0.759494
113 NSS 0.484848 0.788235
114 DSZ 0.484848 0.767442
115 LSS 0.484848 0.75
116 AMO 0.484848 0.868421
117 4AD 0.484848 0.881579
118 PAJ 0.484848 0.825
119 ADQ 0.484848 0.88
120 7C5 0.481132 0.782051
121 9K8 0.480392 0.703297
122 3OD 0.480392 0.88
123 DLL 0.48 0.891892
124 NVA LMS 0.48 0.761364
125 AHX 0.48 0.835443
126 00A 0.48 0.846154
127 JNT 0.48 0.88
128 SFG 0.478261 0.76
129 5X8 0.478261 0.773333
130 LPA AMP 0.477064 0.804878
131 OAD 0.475248 0.88
132 3UK 0.475248 0.88
133 9X8 0.475248 0.857143
134 A7D 0.472527 0.786667
135 AMP DBH 0.471698 0.88
136 KAA 0.470588 0.741573
137 P5A 0.470588 0.733333
138 B5V 0.470588 0.868421
139 LAD 0.470588 0.825
140 PR8 0.470588 0.814815
141 AAT 0.46875 0.716049
142 A5D 0.468085 0.797297
143 LAQ 0.46789 0.804878
144 MHZ 0.467391 0.705882
145 ATP A A A 0.466667 0.916667
146 K3K 0.466667 0.789474
147 8PZ 0.466667 0.767442
148 ATP A 0.466667 0.916667
149 ME8 0.466019 0.804878
150 PTJ 0.466019 0.835443
151 FYA 0.466019 0.891892
152 NB8 0.466019 0.835443
153 JB6 0.466019 0.846154
154 TXA 0.466019 0.868421
155 BIS 0.466019 0.846154
156 3AM 0.465116 0.888889
157 Y3J 0.4625 0.736111
158 YSA 0.462264 0.767442
159 B1U 0.462264 0.744444
160 7D7 0.461538 0.753425
161 25L 0.461538 0.891892
162 NAI 0.459459 0.846154
163 V47 0.459184 0.77027
164 4YB 0.458716 0.75
165 SAM 0.458333 0.719512
166 K3E 0.457944 0.779221
167 9SN 0.457143 0.835443
168 EEM 0.453608 0.740741
169 KMQ 0.45283 0.868421
170 B5Y 0.45283 0.857143
171 B5M 0.45283 0.857143
172 FA5 0.45283 0.868421
173 SA8 0.452632 0.716049
174 A3P 0.450549 0.902778
175 KOY 0.45045 0.789474
176 ARG AMP 0.449541 0.795181
177 AR6 AR6 0.449541 0.90411
178 7MD 0.449541 0.804878
179 A3G 0.449438 0.786667
180 BT5 0.449153 0.776471
181 XAH 0.448598 0.804878
182 SAI 0.447917 0.766234
183 SAH 0.447917 0.753247
184 NAX 0.446429 0.814815
185 SMM 0.444444 0.714286
186 4UV 0.444444 0.857143
187 OMR 0.442478 0.795181
188 649 0.442478 0.733333
189 7D5 0.44186 0.84
190 AHZ 0.441441 0.804878
191 0UM 0.441176 0.707317
192 G3A 0.440367 0.835443
193 NAD TDB 0.438596 0.90411
194 NAD IBO 0.438596 0.90411
195 7MC 0.438596 0.785714
196 PAP 0.4375 0.890411
197 2AM 0.436782 0.876712
198 GA7 0.436364 0.868421
199 G5P 0.436364 0.835443
200 4UU 0.436364 0.857143
201 AFH 0.436364 0.825
202 KY2 0.435644 0.719512
203 A2P 0.434783 0.888889
204 DND 0.433628 0.893333
205 6V0 0.433628 0.835443
206 TXD 0.433628 0.846154
207 NEC 0.433333 0.733333
208 A6D 0.432692 0.753086
209 GTA 0.432432 0.82716
210 TAD 0.432432 0.825
211 DQV 0.432432 0.891892
212 GEK 0.431373 0.746835
213 QXP 0.431373 0.732558
214 IOT 0.431034 0.776471
215 S7M 0.43 0.719512
216 AF3 ADP 3PG 0.429825 0.848101
217 ALF ADP 3PG 0.429825 0.848101
218 TXE 0.429825 0.846154
219 R2V 0.428571 0.732558
220 BTX 0.428571 0.785714
221 K2K 0.428571 0.725
222 KYB 0.427184 0.719512
223 2A5 0.427083 0.831169
224 YLB 0.426087 0.785714
225 AP0 0.426087 0.835443
226 8Q2 0.426087 0.741573
227 A3S 0.425532 0.797297
228 YLP 0.424779 0.785714
229 48N 0.424779 0.835443
230 7D3 0.423913 0.818182
231 K2H 0.423077 0.74359
232 ATR 0.42268 0.876712
233 OVE 0.422222 0.842105
234 3AD 0.421687 0.816901
235 UP5 0.421053 0.857143
236 4UW 0.421053 0.825
237 KB1 0.420561 0.707317
238 NWQ 0.420455 0.726027
239 F2R 0.420168 0.785714
240 QXG 0.419048 0.724138
241 N5O 0.417582 0.75
242 S8M 0.417476 0.769231
243 WSA 0.417391 0.776471
244 TYM 0.417391 0.868421
245 AMP NAD 0.416667 0.891892
246 COD 0.416667 0.758621
247 A3T 0.416667 0.808219
248 NAD 0.416667 0.917808
249 QQX 0.41573 0.792208
250 V3L 0.414141 0.90411
251 YLC 0.413793 0.804878
252 L3W 0.413793 0.868421
253 KL2 0.413793 0.875
254 4TC 0.413793 0.835443
255 UPA 0.413793 0.846154
256 DZD 0.413223 0.825
257 BS5 0.411765 0.670213
258 A4P 0.410256 0.767442
259 PPS 0.41 0.792683
260 A3D 0.409836 0.905405
261 62X 0.409524 0.674419
262 N5A 0.408602 0.723684
263 CC5 0.407407 0.828571
264 7D4 0.40625 0.818182
265 K15 0.40566 0.690476
266 4TA 0.404959 0.795181
267 3D1 0.404762 0.76
268 3L1 0.404762 0.76
269 O02 0.40404 0.835443
270 K38 0.40367 0.766234
271 T5A 0.403361 0.785714
272 ADJ 0.403361 0.795181
273 139 0.403361 0.814815
274 YLA 0.403361 0.785714
275 KY8 0.401869 0.7375
276 J4G 0.401869 0.857143
277 CNA 0.4 0.893333
278 NX8 0.4 0.703704
279 AYB 0.4 0.776471
Similar Ligands (3D)
Ligand no: 1; Ligand: H1Q; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HWR; Ligand: H1Q; 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: 6hwr.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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