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
Ligand no: 1; Ligand: AF3 ADP 3PG; Similar ligands found: 238
No: Ligand ECFP6 Tc MDL keys Tc
1 AF3 ADP 3PG 1 1
2 ALF ADP 0.707071 0.961039
3 ADP ALF 0.707071 0.961039
4 ADP PO3 0.633663 0.883117
5 ATP MG 0.633663 0.883117
6 ADP MG 0.626263 0.883117
7 ADP VO4 0.603774 0.873418
8 VO4 ADP 0.603774 0.873418
9 DAL AMP 0.577982 0.897436
10 GAP 0.575472 0.886076
11 ADP BMA 0.571429 0.8625
12 AHZ 0.558333 0.813953
13 ATP A A A 0.547009 0.871795
14 ATP A 0.547009 0.871795
15 A 0.54 0.835443
16 AMP 0.54 0.835443
17 A2D 0.539216 0.8375
18 ADP 0.538462 0.8375
19 AR6 AR6 0.528926 0.884615
20 A12 0.528846 0.829268
21 AP2 0.528846 0.829268
22 BA3 0.528846 0.8375
23 CA0 0.528302 0.8625
24 APC MG 0.527778 0.860759
25 5AL 0.527273 0.873418
26 NAJ PZO 0.526718 0.821429
27 TYR AMP 0.525 0.8875
28 AMP DBH 0.525 0.839506
29 ABM 0.524272 0.814815
30 45A 0.524272 0.814815
31 AP5 0.52381 0.8375
32 B4P 0.52381 0.8375
33 KG4 0.523364 0.8625
34 8LQ 0.522124 0.875
35 AN2 0.518868 0.82716
36 AT4 0.518868 0.807229
37 SRP 0.517857 0.875
38 8LH 0.517857 0.851852
39 8QN 0.517544 0.873418
40 MYR AMP 0.516949 0.813953
41 ARG AMP 0.516393 0.825581
42 M33 0.514019 0.82716
43 PAJ 0.513043 0.811765
44 NAJ PYZ 0.511111 0.825581
45 HEJ 0.509259 0.8375
46 ACP 0.509259 0.839506
47 ATP 0.509259 0.8375
48 SRA 0.504854 0.795181
49 5FA 0.504587 0.8375
50 AQP 0.504587 0.8375
51 APR 0.504587 0.860759
52 APC 0.504587 0.829268
53 AR6 0.504587 0.860759
54 9ZA 0.504348 0.831325
55 9ZD 0.504348 0.831325
56 LPA AMP 0.504 0.813953
57 AMP NAD 0.503817 0.897436
58 ADX 0.5 0.761364
59 AGS 0.5 0.797619
60 4AD 0.5 0.8875
61 AU1 0.5 0.817073
62 8LE 0.5 0.841463
63 AMO 0.5 0.875
64 AD9 0.5 0.839506
65 A A 0.5 0.8375
66 SAP 0.5 0.797619
67 PTJ 0.495798 0.821429
68 TXA 0.495798 0.851852
69 ME8 0.495798 0.813953
70 AHX 0.495726 0.821429
71 ATF 0.495575 0.875
72 50T 0.495413 0.82716
73 4TA 0.492424 0.804598
74 48N 0.492063 0.843373
75 ACQ 0.491071 0.839506
76 T99 0.491071 0.807229
77 ANP 0.491071 0.817073
78 TAT 0.491071 0.807229
79 PRX 0.490909 0.795181
80 SON 0.490741 0.875
81 LAD 0.487395 0.833333
82 A3R 0.487179 0.809524
83 A1R 0.487179 0.809524
84 ADV 0.486486 0.851852
85 RBY 0.486486 0.851852
86 A3D 0.485075 0.8625
87 TXE 0.484375 0.809524
88 NB8 0.483333 0.843373
89 JB6 0.483333 0.809524
90 NAE 0.481752 0.841463
91 NAD 0.481203 0.873418
92 AFH 0.48 0.878049
93 OAD 0.478992 0.8625
94 PO4 PO4 A A A A PO4 0.478992 0.846154
95 9X8 0.478992 0.819277
96 OOB 0.478632 0.873418
97 6YZ 0.478261 0.839506
98 9SN 0.47541 0.888889
99 PR8 0.475 0.823529
100 HQG 0.474138 0.85
101 FA5 0.471545 0.875
102 B5M 0.471545 0.841463
103 YAP 0.471545 0.864198
104 Z5A 0.471429 0.758242
105 3OD 0.471074 0.8625
106 00A 0.470588 0.876543
107 DLL 0.470588 0.873418
108 TSB 0.470085 0.736264
109 A22 0.470085 0.82716
110 MAP 0.470085 0.819277
111 AP0 0.469231 0.77907
112 NAQ 0.467626 0.821429
113 3UK 0.466667 0.8625
114 LMS 0.466667 0.741573
115 OZV 0.466102 0.8375
116 5SV 0.466102 0.758621
117 NAI 0.465116 0.809524
118 TXD 0.465116 0.809524
119 WAQ 0.46281 0.853659
120 B5V 0.46281 0.851852
121 ADQ 0.462185 0.839506
122 TYM 0.461538 0.875
123 B5Y 0.459677 0.841463
124 NMN AMP PO4 0.459259 0.841463
125 BIS 0.459016 0.853659
126 FYA 0.459016 0.82716
127 1ZZ 0.459016 0.793103
128 AOC 0.457944 0.75
129 G5A 0.45614 0.73913
130 XAH 0.456 0.793103
131 NDE 0.455172 0.851852
132 5AS 0.454545 0.702128
133 ZID 0.453901 0.8625
134 6V0 0.453846 0.8
135 NAX 0.453846 0.802326
136 25A 0.453782 0.8375
137 NSS 0.45 0.758242
138 LAQ 0.449612 0.793103
139 N01 0.449275 0.873418
140 54H 0.449153 0.728261
141 VMS 0.449153 0.728261
142 52H 0.449153 0.72043
143 CNV FAD 0.448718 0.777778
144 YLP 0.446154 0.795455
145 FAD NBT 0.44586 0.714286
146 GA7 0.445312 0.807229
147 7MD 0.445312 0.813953
148 A5A 0.444444 0.744444
149 25L 0.443548 0.82716
150 DQV 0.44186 0.85
151 F2R 0.441176 0.795455
152 4UV 0.440945 0.841463
153 SSA 0.440678 0.73913
154 G A A A 0.437956 0.821429
155 A G 0.437956 0.831325
156 G3A 0.4375 0.8
157 YLA 0.437037 0.795455
158 YLC 0.43609 0.813953
159 YLB 0.43609 0.795455
160 5CD 0.435644 0.75641
161 FAD CNX 0.434783 0.693069
162 U A G G 0.434783 0.831325
163 NVA LMS 0.434426 0.734043
164 ADN 0.434343 0.746835
165 XYA 0.434343 0.746835
166 RAB 0.434343 0.746835
167 G5P 0.434109 0.8
168 4UU 0.434109 0.841463
169 5CA 0.433333 0.73913
170 53H 0.433333 0.72043
171 8X1 0.433333 0.715789
172 P33 FDA 0.432099 0.729167
173 NXX 0.431818 0.875
174 UP5 0.431818 0.819277
175 DND 0.431818 0.875
176 80F 0.431655 0.795455
177 FAD NBA 0.431138 0.693069
178 ALF GDP 0.430894 0.902439
179 GDP ALF 0.430894 0.902439
180 LEU LMS 0.430894 0.734043
181 TAD 0.430769 0.811765
182 GTA 0.430769 0.793103
183 H1Q 0.429825 0.848101
184 NDC 0.42953 0.821429
185 OMR 0.428571 0.784091
186 U A 0.428571 0.831325
187 COD 0.427536 0.75
188 P5A 0.427419 0.708333
189 ADJ 0.426471 0.764045
190 DSZ 0.42623 0.758242
191 LSS 0.42623 0.723404
192 5N5 0.425743 0.725
193 7MC 0.425373 0.795455
194 4TC 0.425373 0.821429
195 9K8 0.424 0.771739
196 AYB 0.423358 0.786517
197 P6G FDA 0.423313 0.752688
198 A4P 0.422222 0.73913
199 A4D 0.421569 0.725
200 4UW 0.421053 0.811765
201 IOT 0.419118 0.786517
202 DTA 0.419048 0.719512
203 5X8 0.417391 0.7625
204 COA FLC 0.416667 0.769231
205 139 0.416058 0.781609
206 GSU 0.416 0.758242
207 KAA 0.416 0.715789
208 ENQ 0.416 0.858974
209 A3N 0.414414 0.698795
210 BT5 0.414286 0.786517
211 8PZ 0.414062 0.73913
212 CNA 0.413043 0.851852
213 M24 0.412587 0.86747
214 YLY 0.412587 0.786517
215 A U 0.411765 0.841463
216 YSA 0.410853 0.73913
217 PAP 0.410256 0.825
218 EP4 0.409524 0.690476
219 6RE 0.409091 0.717647
220 A A A 0.408 0.873418
221 WSA 0.407407 0.747253
222 3DH 0.407407 0.707317
223 BTX 0.407143 0.775281
224 A3P 0.40708 0.835443
225 SAH 0.40678 0.743902
226 SAI 0.40678 0.756098
227 T5A 0.405797 0.775281
228 M2T 0.40566 0.694118
229 SFG 0.405172 0.75
230 SMM 0.404959 0.707865
231 UPA 0.404412 0.809524
232 8Q2 0.404412 0.715789
233 SAM 0.403361 0.712644
234 MTA 0.401869 0.707317
235 J7C 0.401786 0.705882
236 2A5 0.401709 0.795181
237 B1U 0.4 0.701031
238 EEM 0.4 0.732558
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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