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 8 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 4 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 (32)
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 1VPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
31 1PHP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
32 3ZLB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AF3 ADP 3PG; Similar ligands found: 224
No: Ligand ECFP6 Tc MDL keys Tc
1 AF3 ADP 3PG 1 1
2 ADP ALF 0.707071 0.961039
3 ALF ADP 0.707071 0.961039
4 ADP PO3 0.633663 0.883117
5 VO4 ADP 0.603774 0.873418
6 ADP VO4 0.603774 0.873418
7 DAL AMP 0.577982 0.897436
8 GAP 0.575472 0.886076
9 ADP BMA 0.571429 0.8625
10 AHZ 0.558333 0.813953
11 ATP A A A 0.547009 0.871795
12 AMP 0.54 0.835443
13 A 0.54 0.835443
14 A2D 0.539216 0.8375
15 ADP 0.538462 0.8375
16 AR6 AR6 0.528926 0.884615
17 AP2 0.528846 0.829268
18 A12 0.528846 0.829268
19 BA3 0.528846 0.8375
20 CA0 0.528302 0.8625
21 5AL 0.527273 0.873418
22 NAJ PZO 0.526718 0.821429
23 AMP DBH 0.525 0.839506
24 TYR AMP 0.525 0.8875
25 ABM 0.524272 0.814815
26 B4P 0.52381 0.8375
27 AP5 0.52381 0.8375
28 AN2 0.518868 0.82716
29 AT4 0.518868 0.807229
30 SRP 0.517857 0.875
31 8QN 0.517544 0.873418
32 MYR AMP 0.516949 0.813953
33 ARG AMP 0.516393 0.825581
34 M33 0.514019 0.82716
35 PAJ 0.513043 0.811765
36 NAJ PYZ 0.511111 0.825581
37 ACP 0.509259 0.839506
38 HEJ 0.509259 0.8375
39 ATP 0.509259 0.8375
40 SRA 0.504854 0.795181
41 AR6 0.504587 0.860759
42 APR 0.504587 0.860759
43 5FA 0.504587 0.8375
44 APC 0.504587 0.829268
45 AQP 0.504587 0.8375
46 9ZD 0.504348 0.831325
47 9ZA 0.504348 0.831325
48 LPA AMP 0.504 0.813953
49 AMP NAD 0.503817 0.897436
50 AD9 0.5 0.839506
51 AMO 0.5 0.875
52 ADX 0.5 0.761364
53 4AD 0.5 0.8875
54 AU1 0.5 0.817073
55 A A 0.5 0.8375
56 AGS 0.5 0.797619
57 SAP 0.5 0.797619
58 PTJ 0.495798 0.821429
59 TXA 0.495798 0.851852
60 ME8 0.495798 0.813953
61 AHX 0.495726 0.821429
62 ATF 0.495575 0.875
63 50T 0.495413 0.82716
64 4TA 0.492424 0.804598
65 48N 0.492063 0.843373
66 TAT 0.491071 0.807229
67 ANP 0.491071 0.817073
68 T99 0.491071 0.807229
69 ACQ 0.491071 0.839506
70 PRX 0.490909 0.795181
71 SON 0.490741 0.875
72 LAD 0.487395 0.833333
73 A1R 0.487179 0.809524
74 A3R 0.487179 0.809524
75 RBY 0.486486 0.851852
76 ADV 0.486486 0.851852
77 A3D 0.485075 0.8625
78 TXE 0.484375 0.809524
79 NB8 0.483333 0.843373
80 JB6 0.483333 0.809524
81 NAE 0.481752 0.841463
82 NAD 0.481203 0.873418
83 AFH 0.48 0.878049
84 9X8 0.478992 0.819277
85 PO4 PO4 A A A A PO4 0.478992 0.846154
86 OAD 0.478992 0.8625
87 OOB 0.478632 0.873418
88 6YZ 0.478261 0.839506
89 9SN 0.47541 0.888889
90 PR8 0.475 0.823529
91 YAP 0.471545 0.864198
92 FA5 0.471545 0.875
93 B5M 0.471545 0.841463
94 Z5A 0.471429 0.758242
95 3OD 0.471074 0.8625
96 DLL 0.470588 0.873418
97 00A 0.470588 0.876543
98 TSB 0.470085 0.736264
99 A22 0.470085 0.82716
100 MAP 0.470085 0.819277
101 AP0 0.469231 0.77907
102 NAQ 0.467626 0.821429
103 3UK 0.466667 0.8625
104 LMS 0.466667 0.741573
105 5SV 0.466102 0.758621
106 NAI 0.465116 0.809524
107 TXD 0.465116 0.809524
108 WAQ 0.46281 0.853659
109 B5V 0.46281 0.851852
110 ADQ 0.462185 0.839506
111 TYM 0.461538 0.875
112 B5Y 0.459677 0.841463
113 NMN AMP PO4 0.459259 0.841463
114 BIS 0.459016 0.853659
115 FYA 0.459016 0.82716
116 1ZZ 0.459016 0.793103
117 AOC 0.457944 0.75
118 G5A 0.45614 0.73913
119 XAH 0.456 0.793103
120 NDE 0.455172 0.851852
121 5AS 0.454545 0.702128
122 ZID 0.453901 0.8625
123 6V0 0.453846 0.8
124 NAX 0.453846 0.802326
125 25A 0.453782 0.8375
126 NSS 0.45 0.758242
127 LAQ 0.449612 0.793103
128 N01 0.449275 0.873418
129 VMS 0.449153 0.728261
130 52H 0.449153 0.72043
131 54H 0.449153 0.728261
132 CNV FAD 0.448718 0.777778
133 YLP 0.446154 0.795455
134 FAD NBT 0.44586 0.714286
135 7MD 0.445312 0.813953
136 GA7 0.445312 0.807229
137 A5A 0.444444 0.744444
138 25L 0.443548 0.82716
139 DQV 0.44186 0.85
140 F2R 0.441176 0.795455
141 4UV 0.440945 0.841463
142 SSA 0.440678 0.73913
143 G A A A 0.437956 0.821429
144 A G 0.437956 0.831325
145 G3A 0.4375 0.8
146 YLA 0.437037 0.795455
147 YLB 0.43609 0.795455
148 YLC 0.43609 0.813953
149 5CD 0.435644 0.75641
150 FAD CNX 0.434783 0.693069
151 U A G G 0.434783 0.831325
152 NVA LMS 0.434426 0.734043
153 XYA 0.434343 0.746835
154 ADN 0.434343 0.746835
155 RAB 0.434343 0.746835
156 4UU 0.434109 0.841463
157 G5P 0.434109 0.8
158 8X1 0.433333 0.715789
159 53H 0.433333 0.72043
160 5CA 0.433333 0.73913
161 P33 FDA 0.432099 0.729167
162 NXX 0.431818 0.875
163 UP5 0.431818 0.819277
164 DND 0.431818 0.875
165 80F 0.431655 0.795455
166 FAD NBA 0.431138 0.693069
167 LEU LMS 0.430894 0.734043
168 GDP ALF 0.430894 0.902439
169 ALF GDP 0.430894 0.902439
170 TAD 0.430769 0.811765
171 GTA 0.430769 0.793103
172 NDC 0.42953 0.821429
173 U A 0.428571 0.831325
174 OMR 0.428571 0.784091
175 COD 0.427536 0.75
176 P5A 0.427419 0.708333
177 ADJ 0.426471 0.764045
178 DSZ 0.42623 0.758242
179 LSS 0.42623 0.723404
180 5N5 0.425743 0.725
181 7MC 0.425373 0.795455
182 4TC 0.425373 0.821429
183 9K8 0.424 0.771739
184 AYB 0.423358 0.786517
185 P6G FDA 0.423313 0.752688
186 A4P 0.422222 0.73913
187 A4D 0.421569 0.725
188 4UW 0.421053 0.811765
189 IOT 0.419118 0.786517
190 DTA 0.419048 0.719512
191 5X8 0.417391 0.7625
192 139 0.416058 0.781609
193 KAA 0.416 0.715789
194 GSU 0.416 0.758242
195 ENQ 0.416 0.858974
196 A3N 0.414414 0.698795
197 BT5 0.414286 0.786517
198 8PZ 0.414062 0.73913
199 CNA 0.413043 0.851852
200 M24 0.412587 0.86747
201 YLY 0.412587 0.786517
202 A U 0.411765 0.841463
203 YSA 0.410853 0.73913
204 PAP 0.410256 0.825
205 EP4 0.409524 0.690476
206 6RE 0.409091 0.717647
207 A A A 0.408 0.873418
208 3DH 0.407407 0.707317
209 WSA 0.407407 0.747253
210 BTX 0.407143 0.775281
211 A3P 0.40708 0.835443
212 SAH 0.40678 0.743902
213 SAI 0.40678 0.756098
214 T5A 0.405797 0.775281
215 M2T 0.40566 0.694118
216 SFG 0.405172 0.75
217 SMM 0.404959 0.707865
218 8Q2 0.404412 0.715789
219 UPA 0.404412 0.809524
220 SAM 0.403361 0.712644
221 MTA 0.401869 0.707317
222 J7C 0.401786 0.705882
223 2A5 0.401709 0.795181
224 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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