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;
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
Ligand no: 1; Ligand: H1Q; Similar ligands found: 260
No: Ligand ECFP6 Tc MDL keys Tc
1 H1Q 1 1
2 AOC 0.6125 0.833333
3 AMP 0.607595 0.929577
4 LMS 0.607595 0.814815
5 A 0.607595 0.929577
6 45A 0.604938 0.90411
7 ABM 0.604938 0.90411
8 SRA 0.6 0.88
9 XYA 0.597222 0.830986
10 ADN 0.597222 0.830986
11 RAB 0.597222 0.830986
12 VO4 ADP 0.588889 0.971831
13 ADP VO4 0.588889 0.971831
14 A2D 0.585366 0.90411
15 ADP 0.583333 0.90411
16 5AS 0.583333 0.767442
17 50T 0.581395 0.944444
18 5N5 0.581081 0.805556
19 SON 0.576471 0.868421
20 ADP MG 0.576471 0.929577
21 A4D 0.573333 0.805556
22 5CD 0.573333 0.816901
23 AP2 0.571429 0.868421
24 A12 0.571429 0.868421
25 BA3 0.571429 0.90411
26 M33 0.569767 0.891892
27 APC MG 0.568182 0.90411
28 B4P 0.564706 0.90411
29 AP5 0.564706 0.90411
30 DTA 0.564103 0.797297
31 AN2 0.55814 0.891892
32 AT4 0.55814 0.868421
33 ADX 0.551724 0.814815
34 CA0 0.551724 0.88
35 AU1 0.551724 0.88
36 EP4 0.551282 0.763158
37 ADP PO3 0.550562 0.929577
38 AGS 0.550562 0.857143
39 SAP 0.550562 0.857143
40 AD9 0.550562 0.931507
41 ATP MG 0.550562 0.929577
42 HEJ 0.545455 0.90411
43 KG4 0.545455 0.88
44 ACP 0.545455 0.88
45 ATP 0.545455 0.90411
46 M2T 0.544304 0.766234
47 ALF ADP 0.543478 0.881579
48 ADP ALF 0.543478 0.881579
49 3DH 0.54321 0.783784
50 APR 0.539326 0.90411
51 APC 0.539326 0.868421
52 AQP 0.539326 0.90411
53 AR6 0.539326 0.90411
54 5FA 0.539326 0.90411
55 PRX 0.539326 0.88
56 GAP 0.538462 0.88
57 MTA 0.5375 0.783784
58 RBY 0.533333 0.868421
59 ADV 0.533333 0.868421
60 G5A 0.527473 0.767442
61 TAT 0.521739 0.868421
62 ACQ 0.521739 0.88
63 ANP 0.521739 0.88
64 T99 0.521739 0.868421
65 SRP 0.521277 0.868421
66 5AL 0.516129 0.891892
67 8LE 0.516129 0.857143
68 ZAS 0.511905 0.8
69 J7C 0.511628 0.75641
70 A3N 0.511628 0.773333
71 ATF 0.510638 0.868421
72 A5A 0.510638 0.795181
73 DAL AMP 0.510417 0.891892
74 MAP 0.510417 0.881579
75 5AD 0.506667 0.757143
76 6RE 0.505882 0.769231
77 8LH 0.505263 0.868421
78 6YZ 0.505263 0.88
79 SSA 0.505263 0.767442
80 MYR AMP 0.504951 0.804878
81 WAQ 0.5 0.846154
82 VMS 0.5 0.776471
83 DSH 0.5 0.734177
84 GSU 0.5 0.767442
85 A A 0.5 0.930556
86 MAO 0.5 0.768293
87 52H 0.5 0.767442
88 54H 0.5 0.776471
89 A3R 0.5 0.846154
90 A1R 0.5 0.846154
91 HQG 0.5 0.891892
92 1ZZ 0.49505 0.804878
93 TSB 0.494845 0.785714
94 8LQ 0.494845 0.868421
95 8X1 0.494845 0.741573
96 53H 0.494845 0.767442
97 A22 0.494845 0.891892
98 5CA 0.494845 0.767442
99 ADP BMA 0.49 0.88
100 5SV 0.489796 0.835443
101 9ZA 0.489796 0.846154
102 25A 0.489796 0.90411
103 8QN 0.489796 0.891892
104 9ZD 0.489796 0.846154
105 OOB 0.489796 0.891892
106 OZV 0.489796 0.90411
107 GJV 0.488636 0.759494
108 S4M 0.488636 0.694118
109 TYR AMP 0.485714 0.857143
110 LSS 0.484848 0.75
111 ADQ 0.484848 0.88
112 PAJ 0.484848 0.825
113 DSZ 0.484848 0.767442
114 4AD 0.484848 0.881579
115 AMO 0.484848 0.868421
116 NSS 0.484848 0.788235
117 7C5 0.481132 0.782051
118 9K8 0.480392 0.703297
119 3OD 0.480392 0.88
120 NVA LMS 0.48 0.761364
121 AHX 0.48 0.835443
122 DLL 0.48 0.891892
123 00A 0.48 0.846154
124 SFG 0.478261 0.76
125 5X8 0.478261 0.773333
126 LPA AMP 0.477064 0.804878
127 9X8 0.475248 0.857143
128 OAD 0.475248 0.88
129 LEU LMS 0.475248 0.761364
130 3UK 0.475248 0.88
131 A7D 0.472527 0.786667
132 AMP DBH 0.471698 0.88
133 P5A 0.470588 0.733333
134 B5V 0.470588 0.868421
135 PR8 0.470588 0.814815
136 KAA 0.470588 0.741573
137 LAD 0.470588 0.825
138 AAT 0.46875 0.716049
139 A5D 0.468085 0.797297
140 LAQ 0.46789 0.804878
141 MHZ 0.467391 0.705882
142 8PZ 0.466667 0.767442
143 ATP A A A 0.466667 0.916667
144 YAP 0.466667 0.857143
145 ATP A 0.466667 0.916667
146 FYA 0.466019 0.891892
147 JB6 0.466019 0.846154
148 NB8 0.466019 0.835443
149 BIS 0.466019 0.846154
150 TXA 0.466019 0.868421
151 PTJ 0.466019 0.835443
152 ME8 0.466019 0.804878
153 3AM 0.465116 0.888889
154 Y3J 0.4625 0.736111
155 B1U 0.462264 0.744444
156 YSA 0.462264 0.767442
157 7D7 0.461538 0.753425
158 25L 0.461538 0.891892
159 NAI 0.459459 0.846154
160 4YB 0.458716 0.75
161 SAM 0.458333 0.719512
162 9SN 0.457143 0.835443
163 EEM 0.453608 0.740741
164 B5Y 0.45283 0.857143
165 FA5 0.45283 0.868421
166 B5M 0.45283 0.857143
167 SA8 0.452632 0.716049
168 A3P 0.450549 0.902778
169 KOY 0.45045 0.789474
170 ARG AMP 0.449541 0.795181
171 7MD 0.449541 0.804878
172 AR6 AR6 0.449541 0.90411
173 A3G 0.449438 0.786667
174 BT5 0.449153 0.776471
175 XAH 0.448598 0.804878
176 SAH 0.447917 0.753247
177 SAI 0.447917 0.766234
178 NAX 0.446429 0.814815
179 SMM 0.444444 0.714286
180 4UV 0.444444 0.857143
181 OMR 0.442478 0.795181
182 649 0.442478 0.733333
183 7D5 0.44186 0.84
184 AHZ 0.441441 0.804878
185 0UM 0.441176 0.707317
186 G3A 0.440367 0.835443
187 7MC 0.438596 0.785714
188 PAP 0.4375 0.890411
189 2AM 0.436782 0.876712
190 GA7 0.436364 0.868421
191 AFH 0.436364 0.825
192 4UU 0.436364 0.857143
193 G5P 0.436364 0.835443
194 A2P 0.434783 0.888889
195 6V0 0.433628 0.835443
196 DND 0.433628 0.893333
197 NXX 0.433628 0.893333
198 TXD 0.433628 0.846154
199 NEC 0.433333 0.733333
200 A6D 0.432692 0.753086
201 GTA 0.432432 0.82716
202 DQV 0.432432 0.891892
203 TAD 0.432432 0.825
204 GEK 0.431373 0.746835
205 IOT 0.431034 0.776471
206 S7M 0.43 0.719512
207 AF3 ADP 3PG 0.429825 0.848101
208 TXE 0.429825 0.846154
209 BTX 0.428571 0.785714
210 2A5 0.427083 0.831169
211 AP0 0.426087 0.835443
212 YLB 0.426087 0.785714
213 8Q2 0.426087 0.741573
214 A3S 0.425532 0.797297
215 48N 0.424779 0.835443
216 YLP 0.424779 0.785714
217 7D3 0.423913 0.818182
218 ATR 0.42268 0.876712
219 OVE 0.422222 0.842105
220 3AD 0.421687 0.816901
221 UP5 0.421053 0.857143
222 4UW 0.421053 0.825
223 KB1 0.420561 0.707317
224 F2R 0.420168 0.785714
225 N5O 0.417582 0.75
226 S8M 0.417476 0.769231
227 WSA 0.417391 0.776471
228 TYM 0.417391 0.868421
229 A3T 0.416667 0.808219
230 AMP NAD 0.416667 0.891892
231 COD 0.416667 0.758621
232 NAD 0.416667 0.917808
233 QQX 0.41573 0.792208
234 V3L 0.414141 0.90411
235 YLC 0.413793 0.804878
236 4TC 0.413793 0.835443
237 UPA 0.413793 0.846154
238 DZD 0.413223 0.825
239 BS5 0.411765 0.670213
240 A4P 0.410256 0.767442
241 PPS 0.41 0.792683
242 A3D 0.409836 0.905405
243 62X 0.409524 0.674419
244 N5A 0.408602 0.723684
245 CC5 0.407407 0.828571
246 U A 0.406504 0.87013
247 7D4 0.40625 0.818182
248 K15 0.40566 0.690476
249 A A A 0.40566 0.891892
250 G A A A 0.404959 0.835443
251 4TA 0.404959 0.795181
252 3D1 0.404762 0.76
253 3L1 0.404762 0.76
254 YLA 0.403361 0.785714
255 T5A 0.403361 0.785714
256 139 0.403361 0.814815
257 ADJ 0.403361 0.795181
258 J4G 0.401869 0.857143
259 CNA 0.4 0.893333
260 AYB 0.4 0.776471
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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