Receptor
PDB id Resolution Class Description Source Keywords
2WZC 1.5 Å EC: 2.7.2.3 THE CATALYTICALLY ACTIVE FULLY CLOSED CONFORMATION OF HUMAN PHOSPHOGLYCERATE KINASE IN COMPLEX WITH ADP, 3PG AND A LUMINIUM TETRAFLUORIDE HOMO SAPIENS HEREDITARY HEMOLYTIC ANEMIA TRANSFERASE PHOSPHOPROTEIN KIGLYCOLYSIS NUCLEOTIDE-BINDING
Ref.: TRANSITION STATE ANALOGUE STRUCTURES OF HUMAN PHOSPHOGLYCERATE KINASE ESTABLISH THE IMPORTANCE OF BALANCE IN CATALYSIS. J.AM.CHEM.SOC. V. 132 6507 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALF ADP 3PG A:1419;
 Valid;
 none;
 submit data
710.185 n/a P(=O)...
CL A:1418;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
MG A:1417;
 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
4O33 2.1 Å EC: 2.7.2.3 CRYSTAL STRUCTURE OF HUMAN PGK1 3PG AND TERAZOSIN(TZN) TERNA HOMO SAPIENS ENZYME-DRUG COMPLEX TRANSFERASE-TRANSFERASE ACTIVITOR COMPLTRANSFERASE-TRANSFERASE ACTIVATOR COMPLEX
Ref.: TERAZOSIN ACTIVATES PGK1 AND HSP90 TO PROMOTE STRES RESISTANCE. NAT.CHEM.BIOL. V. 11 19 2015
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5O7D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 2WZC - ALF ADP 3PG n/a n/a
3 5M3U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
5 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
7 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
8 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
10 5M1R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
14 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
15 5MXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 2WZD - AF3 ADP 3PG n/a n/a
18 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
19 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
20 2YBE - LA8 ALF 3PG n/a n/a
21 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
22 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
23 5M6Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1QPG - MAP C10 H16 Mg N6 O12 P3 c1nc(c2c(n....
2 3PGK - 3PG C3 H7 O7 P C([C@H](C(....
3 5O7D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 2WZC - ALF ADP 3PG n/a n/a
5 5M3U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
9 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
10 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
12 5M1R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
17 5MXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 2WZD - AF3 ADP 3PG n/a n/a
20 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
21 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
22 2YBE - LA8 ALF 3PG n/a n/a
23 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
24 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
25 5M6Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
26 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 13PK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 16PK - BIS C15 H22 F4 N5 O12 P3 c1nc(c2c(n....
3 1QPG - MAP C10 H16 Mg N6 O12 P3 c1nc(c2c(n....
4 3PGK - 3PG C3 H7 O7 P C([C@H](C(....
5 2CUN - 3PG C3 H7 O7 P C([C@H](C(....
6 5O7D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2WZC - ALF ADP 3PG n/a n/a
8 5M3U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
12 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
13 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
15 5M1R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
20 5MXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
22 2WZD - AF3 ADP 3PG n/a n/a
23 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
24 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
25 2YBE - LA8 ALF 3PG n/a n/a
26 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
27 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
28 5M6Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
30 6HXE - 3PG C3 H7 O7 P C([C@H](C(....
31 1VPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
32 1PHP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 3ZLB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALF ADP 3PG; Similar ligands found: 252
No: Ligand ECFP6 Tc MDL keys Tc
1 ALF ADP 3PG 1 1
2 AF3 ADP 3PG 0.696429 1
3 ADP PO3 0.633663 0.883117
4 ATP MG 0.633663 0.883117
5 BEF ADP 0.627451 0.884615
6 ADP MG 0.626263 0.883117
7 ADP BEF 0.626263 0.883117
8 ALF ADP 0.625 0.961039
9 VO4 ADP 0.609524 0.8625
10 DAL AMP 0.607477 0.897436
11 GAP 0.590476 0.886076
12 AMP MG 0.581633 0.87013
13 ANP MG 0.579439 0.85
14 AHZ 0.571429 0.813953
15 ADP BMA 0.571429 0.8625
16 ATP A 0.547009 0.871795
17 ATP A A A 0.547009 0.871795
18 CA0 0.542857 0.8625
19 AR6 AR6 0.541667 0.884615
20 NAD IBO 0.540323 0.884615
21 NAD TDB 0.540323 0.884615
22 AMP 0.54 0.835443
23 A 0.54 0.835443
24 A2D 0.539216 0.8375
25 ADP 0.538462 0.8375
26 NAJ PZO 0.538462 0.821429
27 8LQ 0.535714 0.875
28 8QN 0.530973 0.873418
29 MYR AMP 0.529915 0.813953
30 ARG AMP 0.528926 0.825581
31 A12 0.528846 0.829268
32 BA3 0.528846 0.8375
33 AP2 0.528846 0.829268
34 LPA AMP 0.528455 0.813953
35 APC MG 0.527778 0.860759
36 5AL 0.527273 0.873418
37 45A 0.524272 0.814815
38 ABM 0.524272 0.814815
39 AP5 0.52381 0.8375
40 B4P 0.52381 0.8375
41 KG4 0.523364 0.8625
42 NAJ PYZ 0.522388 0.825581
43 AN2 0.518868 0.82716
44 AT4 0.518868 0.807229
45 SRP 0.517857 0.875
46 8LH 0.517857 0.851852
47 AMP NAD 0.515385 0.897436
48 M33 0.514019 0.82716
49 V2G 0.513514 0.843373
50 PAJ 0.513043 0.811765
51 AMP DBH 0.512397 0.839506
52 HEJ 0.509259 0.8375
53 ACP 0.509259 0.839506
54 ATP 0.509259 0.8375
55 PTJ 0.508475 0.821429
56 SRA 0.504854 0.795181
57 AQP 0.504587 0.8375
58 APC 0.504587 0.829268
59 APR 0.504587 0.860759
60 AR6 0.504587 0.860759
61 5FA 0.504587 0.8375
62 9ZA 0.504348 0.831325
63 9ZD 0.504348 0.831325
64 48N 0.504 0.843373
65 LAD 0.5 0.833333
66 AD9 0.5 0.839506
67 AU1 0.5 0.817073
68 AGS 0.5 0.797619
69 ADX 0.5 0.761364
70 8LE 0.5 0.841463
71 4AD 0.5 0.8875
72 AMO 0.5 0.875
73 TXA 0.495798 0.851852
74 JB6 0.495798 0.809524
75 ME8 0.495798 0.813953
76 JNT 0.495726 0.839506
77 QA7 0.495652 0.841463
78 A22 0.495652 0.82716
79 ATF 0.495575 0.875
80 50T 0.495413 0.82716
81 4TA 0.492424 0.804598
82 NAD 0.492424 0.873418
83 PO4 PO4 A A A A PO4 0.491525 0.846154
84 3UK 0.491525 0.8625
85 TAT 0.491071 0.807229
86 ANP 0.491071 0.817073
87 T99 0.491071 0.807229
88 ACQ 0.491071 0.839506
89 PRX 0.490909 0.795181
90 SON 0.490741 0.875
91 NAQ 0.489051 0.821429
92 9SN 0.487603 0.888889
93 RBY 0.486486 0.851852
94 ADV 0.486486 0.851852
95 A3D 0.485075 0.8625
96 NB8 0.483333 0.843373
97 AHX 0.483051 0.821429
98 NAE 0.481752 0.841463
99 NMN AMP PO4 0.481203 0.841463
100 AFH 0.48 0.878049
101 9X8 0.478992 0.819277
102 OAD 0.478992 0.8625
103 OOB 0.478632 0.873418
104 6YZ 0.478261 0.839506
105 NAI 0.476562 0.809524
106 TXD 0.476562 0.809524
107 NDE 0.475524 0.851852
108 PR8 0.475 0.823529
109 A1R 0.474576 0.809524
110 HQG 0.474138 0.85
111 TXE 0.472868 0.809524
112 FA5 0.471545 0.875
113 3OD 0.471074 0.8625
114 DLL 0.470588 0.873418
115 00A 0.470588 0.876543
116 TSB 0.470085 0.736264
117 MAP 0.470085 0.819277
118 XAH 0.467742 0.793103
119 LMS 0.466667 0.741573
120 25A 0.466102 0.8375
121 OZV 0.466102 0.8375
122 6V0 0.465116 0.8
123 ZID 0.464286 0.8625
124 WAQ 0.46281 0.853659
125 B5V 0.46281 0.851852
126 ADQ 0.462185 0.839506
127 A3R 0.462185 0.809524
128 52H 0.461538 0.72043
129 LAQ 0.460938 0.793103
130 N01 0.459854 0.873418
131 B5Y 0.459677 0.841463
132 B5M 0.459677 0.841463
133 1ZZ 0.459016 0.793103
134 FYA 0.459016 0.82716
135 BIS 0.459016 0.853659
136 NDP DTT 0.458904 0.795455
137 AP0 0.458015 0.77907
138 53H 0.457627 0.72043
139 YLP 0.457364 0.795455
140 NAD BBN 0.456954 0.816092
141 A5A 0.456897 0.744444
142 G5A 0.45614 0.73913
143 25L 0.455285 0.82716
144 LEU LMS 0.454545 0.75
145 NAX 0.453846 0.802326
146 5SV 0.453782 0.758621
147 DQV 0.453125 0.85
148 SSA 0.452991 0.73913
149 NAD CJ3 0.45098 0.788889
150 Z5A 0.450704 0.758242
151 TYM 0.450382 0.875
152 NSS 0.45 0.758242
153 VMS 0.449153 0.728261
154 54H 0.449153 0.728261
155 NDC 0.44898 0.821429
156 YLC 0.44697 0.813953
157 YLB 0.44697 0.795455
158 NVA LMS 0.446281 0.734043
159 5CA 0.445378 0.73913
160 GA7 0.445312 0.807229
161 7MD 0.445312 0.813953
162 AOC 0.444444 0.75
163 DND 0.442748 0.875
164 80F 0.442029 0.795455
165 TAD 0.44186 0.811765
166 FAD T2C 0.441718 0.731959
167 5AS 0.441441 0.702128
168 4UV 0.440945 0.841463
169 GSU 0.439024 0.758242
170 KAA 0.439024 0.715789
171 DAL FAD PER 0.438272 0.747368
172 DSZ 0.438017 0.758242
173 LSS 0.438017 0.723404
174 COD 0.437956 0.75
175 ADJ 0.437037 0.764045
176 YLA 0.437037 0.795455
177 KMQ 0.436508 0.829268
178 5CD 0.435644 0.75641
179 9K8 0.435484 0.771739
180 FAD CNX 0.434783 0.693069
181 ADN 0.434343 0.746835
182 RAB 0.434343 0.746835
183 XYA 0.434343 0.746835
184 4UU 0.434109 0.841463
185 AYB 0.433824 0.786517
186 8X1 0.433333 0.715789
187 GTA 0.430769 0.793103
188 F2R 0.430657 0.795455
189 CNV FAD 0.43038 0.752688
190 H1Q 0.429825 0.848101
191 OMR 0.428571 0.784091
192 FAD NBT 0.427673 0.714286
193 ENQ 0.427419 0.858974
194 P5A 0.427419 0.708333
195 COA FLC 0.426573 0.769231
196 G3A 0.426357 0.8
197 2A5 0.426087 0.795181
198 5N5 0.425743 0.725
199 7MC 0.425373 0.795455
200 L3W 0.425373 0.829268
201 8PZ 0.425197 0.73913
202 CNA 0.423358 0.851852
203 P33 FDA 0.423313 0.729167
204 G5P 0.423077 0.8
205 EP4 0.423077 0.690476
206 FAD NBA 0.422619 0.693069
207 ATR 0.422414 0.8125
208 6RE 0.422018 0.717647
209 YSA 0.421875 0.73913
210 A4D 0.421569 0.725
211 4UW 0.421053 0.811765
212 UP5 0.421053 0.819277
213 A2P 0.419643 0.822785
214 IOT 0.419118 0.786517
215 DTA 0.419048 0.719512
216 SAI 0.418803 0.756098
217 5X8 0.417391 0.7625
218 SFG 0.417391 0.75
219 NAD NDT 0.417178 0.71
220 4TC 0.414815 0.821429
221 J7C 0.414414 0.705882
222 BT5 0.414286 0.786517
223 NAP 0.413793 0.8625
224 YLY 0.412587 0.786517
225 M24 0.412587 0.86747
226 7D5 0.411215 0.759036
227 B1U 0.410853 0.701031
228 7D3 0.410714 0.761905
229 PAP 0.410256 0.825
230 SA8 0.410256 0.709302
231 D4F 0.409722 0.793103
232 EAD 0.408163 0.781609
233 NA0 0.408163 0.851852
234 NWW 0.407767 0.692308
235 3DH 0.407407 0.707317
236 WSA 0.407407 0.747253
237 A3P 0.40708 0.835443
238 P1H 0.406667 0.764045
239 P6G FDA 0.406061 0.752688
240 139 0.405797 0.781609
241 T5A 0.405797 0.775281
242 M2T 0.40566 0.694118
243 SMM 0.404959 0.707865
244 DZD 0.404255 0.811765
245 N0B 0.40411 0.795455
246 SAM 0.403361 0.712644
247 NAJ 0.402878 0.873418
248 MTA 0.401869 0.707317
249 A2R 0.401639 0.85
250 A4P 0.40146 0.73913
251 FB0 0.401316 0.726316
252 EEM 0.4 0.732558
Similar Ligands (3D)
Ligand no: 1; Ligand: ALF ADP 3PG; Similar ligands found: 1
No: Ligand Similarity coefficient
1 LA8 ALF 3PG 0.8820
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O33; Ligand: TZN; 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: 4o33.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4O33; Ligand: 3PG; 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: 4o33.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
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