Receptor
PDB id Resolution Class Description Source Keywords
2WZD 1.56 Å EC: 2.7.2.3 THE CATALYTICALLY ACTIVE FULLY CLOSED CONFORMATION OF HUMAN PHOSPHOGLYCERATE KINASE K219A MUTANT IN COMPLEX WITH ADP, 3 PG AND ALUMINIUM TRIFLUORIDE HOMO SAPIENS TRANSFERASE HEREDITARY HEMOLYTIC ANEMIA 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
AF3 ADP 3PG A:1419;
 Valid;
 none;
 submit data
691.187 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: AF3 ADP 3PG; Similar ligands found: 245
No: Ligand ECFP6 Tc MDL keys Tc
1 AF3 ADP 3PG 1 1
2 ALF ADP 0.707071 0.961039
3 ALF ADP 3PG 0.696429 1
4 ADP PO3 0.633663 0.883117
5 ATP MG 0.633663 0.883117
6 BEF ADP 0.627451 0.884615
7 ADP MG 0.626263 0.883117
8 ADP BEF 0.626263 0.883117
9 VO4 ADP 0.609524 0.8625
10 AMP MG 0.581633 0.87013
11 ANP MG 0.579439 0.85
12 DAL AMP 0.577982 0.897436
13 GAP 0.575472 0.886076
14 ADP BMA 0.571429 0.8625
15 AHZ 0.558333 0.813953
16 ATP A 0.547009 0.871795
17 ATP A A A 0.547009 0.871795
18 A 0.54 0.835443
19 AMP 0.54 0.835443
20 A2D 0.539216 0.8375
21 ADP 0.538462 0.8375
22 AR6 AR6 0.528926 0.884615
23 BA3 0.528846 0.8375
24 A12 0.528846 0.829268
25 AP2 0.528846 0.829268
26 CA0 0.528302 0.8625
27 NAD TDB 0.528 0.884615
28 NAD IBO 0.528 0.884615
29 APC MG 0.527778 0.860759
30 V2G 0.527273 0.843373
31 5AL 0.527273 0.873418
32 NAJ PZO 0.526718 0.821429
33 AMP DBH 0.525 0.839506
34 ABM 0.524272 0.814815
35 45A 0.524272 0.814815
36 AP5 0.52381 0.8375
37 B4P 0.52381 0.8375
38 KG4 0.523364 0.8625
39 8LQ 0.522124 0.875
40 AT4 0.518868 0.807229
41 AN2 0.518868 0.82716
42 8LH 0.517857 0.851852
43 SRP 0.517857 0.875
44 8QN 0.517544 0.873418
45 MYR AMP 0.516949 0.813953
46 ARG AMP 0.516393 0.825581
47 M33 0.514019 0.82716
48 PAJ 0.513043 0.811765
49 NAJ PYZ 0.511111 0.825581
50 ATP 0.509259 0.8375
51 HEJ 0.509259 0.8375
52 ACP 0.509259 0.839506
53 SRA 0.504854 0.795181
54 AQP 0.504587 0.8375
55 APR 0.504587 0.860759
56 APC 0.504587 0.829268
57 5FA 0.504587 0.8375
58 AR6 0.504587 0.860759
59 9ZD 0.504348 0.831325
60 9ZA 0.504348 0.831325
61 LPA AMP 0.504 0.813953
62 AMP NAD 0.503817 0.897436
63 AD9 0.5 0.839506
64 4AD 0.5 0.8875
65 ADX 0.5 0.761364
66 AU1 0.5 0.817073
67 8LE 0.5 0.841463
68 AGS 0.5 0.797619
69 AMO 0.5 0.875
70 TXA 0.495798 0.851852
71 PTJ 0.495798 0.821429
72 ME8 0.495798 0.813953
73 JNT 0.495726 0.839506
74 AHX 0.495726 0.821429
75 QA7 0.495652 0.841463
76 ATF 0.495575 0.875
77 50T 0.495413 0.82716
78 4TA 0.492424 0.804598
79 48N 0.492063 0.843373
80 ANP 0.491071 0.817073
81 ACQ 0.491071 0.839506
82 T99 0.491071 0.807229
83 TAT 0.491071 0.807229
84 PRX 0.490909 0.795181
85 SON 0.490741 0.875
86 LAD 0.487395 0.833333
87 A1R 0.487179 0.809524
88 A3R 0.487179 0.809524
89 RBY 0.486486 0.851852
90 ADV 0.486486 0.851852
91 A3D 0.485075 0.8625
92 TXE 0.484375 0.809524
93 JB6 0.483333 0.809524
94 NB8 0.483333 0.843373
95 NAE 0.481752 0.841463
96 NAD 0.481203 0.873418
97 AFH 0.48 0.878049
98 OAD 0.478992 0.8625
99 PO4 PO4 A A A A PO4 0.478992 0.846154
100 9X8 0.478992 0.819277
101 OOB 0.478632 0.873418
102 6YZ 0.478261 0.839506
103 9SN 0.47541 0.888889
104 PR8 0.475 0.823529
105 HQG 0.474138 0.85
106 FA5 0.471545 0.875
107 B5M 0.471545 0.841463
108 Z5A 0.471429 0.758242
109 3OD 0.471074 0.8625
110 DLL 0.470588 0.873418
111 00A 0.470588 0.876543
112 TSB 0.470085 0.736264
113 MAP 0.470085 0.819277
114 A22 0.470085 0.82716
115 AP0 0.469231 0.77907
116 NAQ 0.467626 0.821429
117 LMS 0.466667 0.741573
118 3UK 0.466667 0.8625
119 5SV 0.466102 0.758621
120 OZV 0.466102 0.8375
121 TXD 0.465116 0.809524
122 NAI 0.465116 0.809524
123 B5V 0.46281 0.851852
124 WAQ 0.46281 0.853659
125 ADQ 0.462185 0.839506
126 TYM 0.461538 0.875
127 B5Y 0.459677 0.841463
128 NMN AMP PO4 0.459259 0.841463
129 BIS 0.459016 0.853659
130 1ZZ 0.459016 0.793103
131 FYA 0.459016 0.82716
132 AOC 0.457944 0.75
133 G5A 0.45614 0.73913
134 XAH 0.456 0.793103
135 NDE 0.455172 0.851852
136 5AS 0.454545 0.702128
137 LEU LMS 0.454545 0.75
138 ZID 0.453901 0.8625
139 NAX 0.453846 0.802326
140 6V0 0.453846 0.8
141 25A 0.453782 0.8375
142 FAD T2C 0.450617 0.731959
143 NSS 0.45 0.758242
144 LAQ 0.449612 0.793103
145 N01 0.449275 0.873418
146 VMS 0.449153 0.728261
147 52H 0.449153 0.72043
148 54H 0.449153 0.728261
149 CNV FAD 0.448718 0.752688
150 DAL FAD PER 0.447205 0.747368
151 YLP 0.446154 0.795455
152 FAD NBT 0.44586 0.714286
153 GA7 0.445312 0.807229
154 7MD 0.445312 0.813953
155 A5A 0.444444 0.744444
156 25L 0.443548 0.82716
157 DQV 0.44186 0.85
158 F2R 0.441176 0.795455
159 4UV 0.440945 0.841463
160 SSA 0.440678 0.73913
161 NDP DTT 0.439189 0.795455
162 NAD BBN 0.437909 0.816092
163 G3A 0.4375 0.8
164 YLA 0.437037 0.795455
165 KMQ 0.436508 0.829268
166 YLC 0.43609 0.813953
167 YLB 0.43609 0.795455
168 5CD 0.435644 0.75641
169 FAD CNX 0.434783 0.693069
170 NVA LMS 0.434426 0.734043
171 XYA 0.434343 0.746835
172 ADN 0.434343 0.746835
173 RAB 0.434343 0.746835
174 4UU 0.434109 0.841463
175 G5P 0.434109 0.8
176 53H 0.433333 0.72043
177 8X1 0.433333 0.715789
178 5CA 0.433333 0.73913
179 NAD CJ3 0.432258 0.788889
180 P33 FDA 0.432099 0.729167
181 UP5 0.431818 0.819277
182 DND 0.431818 0.875
183 80F 0.431655 0.795455
184 FAD NBA 0.431138 0.693069
185 GDP ALF 0.430894 0.902439
186 TAD 0.430769 0.811765
187 GTA 0.430769 0.793103
188 H1Q 0.429825 0.848101
189 NDC 0.42953 0.821429
190 OMR 0.428571 0.784091
191 COD 0.427536 0.75
192 P5A 0.427419 0.708333
193 ADJ 0.426471 0.764045
194 LSS 0.42623 0.723404
195 DSZ 0.42623 0.758242
196 5N5 0.425743 0.725
197 4TC 0.425373 0.821429
198 L3W 0.425373 0.829268
199 7MC 0.425373 0.795455
200 9K8 0.424 0.771739
201 AYB 0.423358 0.786517
202 P6G FDA 0.423313 0.752688
203 A4P 0.422222 0.73913
204 A4D 0.421569 0.725
205 4UW 0.421053 0.811765
206 IOT 0.419118 0.786517
207 DTA 0.419048 0.719512
208 5X8 0.417391 0.7625
209 COA FLC 0.416667 0.769231
210 139 0.416058 0.781609
211 KAA 0.416 0.715789
212 ENQ 0.416 0.858974
213 GSU 0.416 0.758242
214 A3N 0.414414 0.698795
215 BT5 0.414286 0.786517
216 8PZ 0.414062 0.73913
217 CNA 0.413043 0.851852
218 M24 0.412587 0.86747
219 YLY 0.412587 0.786517
220 YSA 0.410853 0.73913
221 PAP 0.410256 0.825
222 EP4 0.409524 0.690476
223 6RE 0.409091 0.717647
224 NAD NDT 0.408537 0.71
225 NWW 0.407767 0.692308
226 3DH 0.407407 0.707317
227 WSA 0.407407 0.747253
228 BTX 0.407143 0.775281
229 A3P 0.40708 0.835443
230 SAI 0.40678 0.756098
231 SAH 0.40678 0.743902
232 T5A 0.405797 0.775281
233 M2T 0.40566 0.694118
234 SFG 0.405172 0.75
235 SMM 0.404959 0.707865
236 8Q2 0.404412 0.715789
237 UPA 0.404412 0.809524
238 SAM 0.403361 0.712644
239 DJC FAD 0.402174 0.776596
240 MTA 0.401869 0.707317
241 J7C 0.401786 0.705882
242 2A5 0.401709 0.795181
243 EEM 0.4 0.732558
244 B1U 0.4 0.701031
245 D4F 0.4 0.793103
Similar Ligands (3D)
Ligand no: 1; Ligand: AF3 ADP 3PG; Similar ligands found: 1
No: Ligand Similarity coefficient
1 LA8 ALF 3PG 0.8730
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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