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+](...
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 (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2WZC - ALF ADP 3PG n/a n/a
2 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
5 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
6 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
8 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
12 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 2WZD - AF3 ADP 3PG n/a n/a
14 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
15 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
16 2YBE - LA8 ALF 3PG n/a n/a
17 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
18 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
70% Homology Family (21)
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 2WZC - ALF ADP 3PG n/a n/a
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 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
14 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 2WZD - AF3 ADP 3PG n/a n/a
16 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
17 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 2YBE - LA8 ALF 3PG n/a n/a
19 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
20 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
21 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
50% Homology Family (27)
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 2WZC - ALF ADP 3PG n/a n/a
7 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
10 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
11 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 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 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
18 2WZD - AF3 ADP 3PG n/a n/a
19 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
20 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
21 2YBE - LA8 ALF 3PG n/a n/a
22 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
23 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
24 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
25 1VPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
26 1PHP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 3ZLB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALF ADP 3PG; Similar ligands found: 224
No: Ligand ECFP6 Tc MDL keys Tc
1 ALF ADP 3PG 1 1
2 LA8 ALF 3PG 1 1
3 AF3 ADP 3PG 0.696429 1
4 ADP PO3 0.633663 0.883117
5 ATP MG 0.627451 0.873418
6 ADP ALF 0.625 0.961039
7 ALF ADP 0.625 0.961039
8 ADP MG 0.62 0.873418
9 ADP BEF 0.613861 0.898734
10 BEF ADP 0.613861 0.898734
11 DAL AMP 0.607477 0.897436
12 ADP VO4 0.603774 0.873418
13 VO4 ADP 0.603774 0.873418
14 GAP 0.590476 0.886076
15 AMP MG 0.575758 0.860759
16 ANP MG 0.574074 0.841463
17 ADP BMA 0.571429 0.8625
18 AHZ 0.571429 0.813953
19 ATP A A A 0.547009 0.871795
20 ARG AMP 0.545455 0.825581
21 CA0 0.542857 0.8625
22 TYR AMP 0.542373 0.875
23 AR6 AR6 0.541667 0.884615
24 AMP 0.54 0.835443
25 A 0.54 0.835443
26 A2D 0.539216 0.8375
27 ADP 0.538462 0.8375
28 NAJ PZO 0.538462 0.821429
29 NAD IBO 0.53125 0.841463
30 8QN 0.530973 0.873418
31 MYR AMP 0.529915 0.813953
32 AP2 0.528846 0.829268
33 BA3 0.528846 0.8375
34 A12 0.528846 0.829268
35 LPA AMP 0.528455 0.813953
36 5AL 0.527273 0.873418
37 ABM 0.524272 0.814815
38 B4P 0.52381 0.8375
39 AP5 0.52381 0.8375
40 AN2 0.518868 0.82716
41 SRP 0.517857 0.875
42 M33 0.514019 0.82716
43 PAJ 0.513043 0.811765
44 AMP DBH 0.512397 0.839506
45 ATP 0.509259 0.8375
46 ACP 0.509259 0.839506
47 PTJ 0.508475 0.821429
48 SRA 0.504854 0.795181
49 APR 0.504587 0.860759
50 5FA 0.504587 0.8375
51 AQP 0.504587 0.8375
52 AR6 0.504587 0.860759
53 APC 0.504587 0.829268
54 48N 0.504 0.843373
55 AMO 0.5 0.875
56 AU1 0.5 0.817073
57 4AD 0.5 0.8875
58 AGS 0.5 0.797619
59 SAP 0.5 0.797619
60 NAJ PYZ 0.5 0.845238
61 ADX 0.5 0.761364
62 A A 0.5 0.8375
63 AD9 0.5 0.839506
64 LAD 0.5 0.833333
65 TXA 0.495798 0.851852
66 JB6 0.495798 0.809524
67 ME8 0.495798 0.813953
68 A22 0.495652 0.82716
69 ATF 0.495575 0.875
70 50T 0.495413 0.82716
71 4TA 0.492424 0.804598
72 NAD 0.492424 0.873418
73 3UK 0.491525 0.8625
74 PO4 PO4 A A A A PO4 0.491525 0.846154
75 TAT 0.491071 0.807229
76 ACQ 0.491071 0.839506
77 ANP 0.491071 0.817073
78 PRX 0.490909 0.795181
79 SON 0.490741 0.875
80 NAQ 0.489051 0.821429
81 9SN 0.487603 0.888889
82 ADV 0.486486 0.851852
83 RBY 0.486486 0.851852
84 A3D 0.485075 0.8625
85 NB8 0.483333 0.843373
86 AHX 0.483051 0.821429
87 NAE 0.481752 0.841463
88 NMN AMP PO4 0.481203 0.841463
89 AFH 0.48 0.878049
90 OAD 0.478992 0.8625
91 OOB 0.478632 0.873418
92 NAI 0.476562 0.809524
93 TXD 0.476562 0.809524
94 NDE 0.475524 0.851852
95 PR8 0.475 0.823529
96 A1R 0.474576 0.809524
97 TXE 0.472868 0.809524
98 YAP 0.471545 0.864198
99 FA5 0.471545 0.875
100 3OD 0.471074 0.8625
101 DLL 0.470588 0.873418
102 00A 0.470588 0.876543
103 TSB 0.470085 0.736264
104 MAP 0.470085 0.819277
105 XAH 0.467742 0.793103
106 25A 0.466102 0.8375
107 6V0 0.465116 0.8
108 AMP NAD 0.464286 0.875
109 ZID 0.464286 0.8625
110 WAQ 0.46281 0.853659
111 ADQ 0.462185 0.839506
112 52H 0.461538 0.72043
113 LAQ 0.460938 0.793103
114 N01 0.459854 0.873418
115 FYA 0.459016 0.82716
116 1ZZ 0.459016 0.793103
117 BIS 0.459016 0.853659
118 AP0 0.458015 0.77907
119 53H 0.457627 0.72043
120 YLP 0.457364 0.795455
121 NAD BBN 0.456954 0.816092
122 A5A 0.456897 0.744444
123 G5A 0.45614 0.73913
124 25L 0.455285 0.82716
125 NAX 0.453846 0.802326
126 5SV 0.453782 0.758621
127 SSA 0.452991 0.73913
128 NAD CJ3 0.45098 0.788889
129 Z5A 0.450704 0.758242
130 TYM 0.450382 0.875
131 NSS 0.45 0.758242
132 VMS 0.449153 0.728261
133 54H 0.449153 0.728261
134 NDC 0.44898 0.821429
135 YLC 0.44697 0.813953
136 YLB 0.44697 0.795455
137 5CA 0.445378 0.73913
138 7MD 0.445312 0.813953
139 AOC 0.444444 0.75
140 DND 0.442748 0.875
141 NXX 0.442748 0.875
142 TAD 0.44186 0.811765
143 5AS 0.441441 0.702128
144 4UV 0.440945 0.841463
145 GSU 0.439024 0.758242
146 KAA 0.439024 0.715789
147 DSZ 0.438017 0.758242
148 LSS 0.438017 0.723404
149 COD 0.437956 0.75
150 YLA 0.437037 0.795455
151 ADJ 0.437037 0.764045
152 5CD 0.435644 0.75641
153 FAD CNX 0.434783 0.693069
154 NVA LMS 0.434426 0.723404
155 ADN 0.434343 0.746835
156 RAB 0.434343 0.746835
157 XYA 0.434343 0.746835
158 4UU 0.434109 0.841463
159 AYB 0.433824 0.786517
160 DAL FAD PER 0.43125 0.806818
161 LEU LMS 0.430894 0.723404
162 GTA 0.430769 0.793103
163 CNV FAD 0.43038 0.752688
164 OMR 0.428571 0.784091
165 FAD NBT 0.427673 0.714286
166 G A A A 0.427536 0.821429
167 ENQ 0.427419 0.858974
168 P5A 0.427419 0.708333
169 G3A 0.426357 0.8
170 2A5 0.426087 0.795181
171 5N5 0.425743 0.725
172 7MC 0.425373 0.795455
173 U A G G 0.42446 0.831325
174 CNA 0.423358 0.851852
175 P33 FDA 0.423313 0.729167
176 G5P 0.423077 0.8
177 EP4 0.423077 0.690476
178 ATR 0.422414 0.8125
179 6RE 0.422018 0.717647
180 YSA 0.421875 0.73913
181 A4D 0.421569 0.725
182 UP5 0.421053 0.819277
183 4UW 0.421053 0.811765
184 A2P 0.419643 0.822785
185 IOT 0.419118 0.786517
186 DTA 0.419048 0.719512
187 SAI 0.418803 0.756098
188 SFG 0.417391 0.75
189 5X8 0.417391 0.7625
190 NAD NDT 0.417178 0.71
191 4TC 0.414815 0.821429
192 J7C 0.414414 0.705882
193 BT5 0.414286 0.786517
194 NAP 0.413793 0.8625
195 YLY 0.412587 0.786517
196 M24 0.412587 0.86747
197 7D5 0.411215 0.759036
198 7D3 0.410714 0.761905
199 PAP 0.410256 0.825
200 SA8 0.410256 0.709302
201 NAD TDB 0.409639 0.663551
202 EAD 0.408163 0.781609
203 NA0 0.408163 0.851852
204 A A A 0.408 0.873418
205 WSA 0.407407 0.747253
206 3DH 0.407407 0.707317
207 A3P 0.40708 0.835443
208 P1H 0.406667 0.764045
209 P6G FDA 0.406061 0.752688
210 139 0.405797 0.781609
211 T5A 0.405797 0.775281
212 M2T 0.40566 0.694118
213 SMM 0.404959 0.707865
214 DZD 0.404255 0.811765
215 N0B 0.40411 0.795455
216 FAD NBA 0.403509 0.7
217 SAM 0.403361 0.712644
218 NAJ 0.402878 0.873418
219 MTA 0.401869 0.707317
220 A2R 0.401639 0.85
221 A4P 0.40146 0.73913
222 A U 0.40146 0.841463
223 FB0 0.401316 0.726316
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: 29
This union binding pocket(no: 1) in the query (biounit: 4o33.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PTR PRB 0.01794 0.43697 None
2 5J6Y GLC 0.0456 0.4118 1.06383
3 5J6Y BGC 0.0456 0.4118 1.06383
4 1H5R G1P 0.04526 0.40354 1.70648
5 4PQG NAG 0.03263 0.41821 2.39808
6 2FN1 SAL 0.03713 0.41514 2.8777
7 4XDZ 40E 0.03188 0.42387 2.91545
8 4ZNO SUC 0.03088 0.41449 3.58209
9 1Q8S MAN MMA 0.02619 0.43005 4.36508
10 4M5P MLA 0.01348 0.43264 4.6683
11 1VBO MAN MAN MAN 0.0271 0.42936 4.69799
12 3U6K GDP 0.02615 0.41961 4.82234
13 4G5G GDP 0.04245 0.40837 4.82234
14 4PC3 GDP 0.03735 0.40165 4.82234
15 2AWN ADP 0.04835 0.40625 5.24934
16 3G89 SAM 0.04487 0.40061 5.62249
17 2GUE NAG 0.004576 0.4281 5.7377
18 2HYR BGC GLC 0.007636 0.42501 5.7377
19 2GUC MAN 0.009499 0.4191 5.7377
20 2NU5 NAG 0.01141 0.41732 5.7377
21 2NUO BGC 0.01342 0.41671 5.7377
22 1LVL NAD 0.007685 0.42243 5.7554
23 2CBZ ATP 0.03086 0.42599 5.90717
24 3L4N GSH 0.04795 0.41395 7.87402
25 1JG3 ADN 0.02177 0.40725 8.93617
26 5JBE MAL 0.04489 0.42503 9.83213
27 2NSJ C2R 0.04787 0.40227 10.0592
28 3P13 RIP 0.02459 0.42346 10.4167
29 2X2T GAL NGA 0.03639 0.41767 11.7647
Pocket No.: 2; Query (leader) PDB : 4O33; Ligand: 3PG; Similar sites found: 30
This union binding pocket(no: 2) in the query (biounit: 4o33.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5J6Y GLC 0.0456 0.4118 1.06383
2 5J6Y BGC 0.0456 0.4118 1.06383
3 1H5R G1P 0.04526 0.40354 1.70648
4 2VVG ADP 0.04005 0.41659 2
5 4PQG NAG 0.03263 0.41821 2.39808
6 2FN1 SAL 0.03713 0.41514 2.8777
7 4XDZ 40E 0.03188 0.42387 2.91545
8 4ZNO SUC 0.03088 0.41449 3.58209
9 1UKG MMA 0.01414 0.44491 4.36508
10 1Q8S MAN MMA 0.02619 0.43005 4.36508
11 1VBO MAN MAN MAN 0.0271 0.42936 4.69799
12 3U6K GDP 0.02615 0.41961 4.82234
13 4G5G GDP 0.04245 0.40837 4.82234
14 4PC3 GDP 0.03735 0.40165 4.82234
15 2AWN ADP 0.04835 0.40625 5.24934
16 3G89 SAM 0.04487 0.40061 5.62249
17 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 0.04561 0.40337 5.69106
18 2GUE NAG 0.004576 0.4281 5.7377
19 2HYR BGC GLC 0.007636 0.42501 5.7377
20 2GUC MAN 0.009499 0.4191 5.7377
21 2NU5 NAG 0.01141 0.41732 5.7377
22 2NUO BGC 0.01342 0.41671 5.7377
23 2CBZ ATP 0.03086 0.42599 5.90717
24 2PZ8 APC 0.01694 0.40671 6.69014
25 3L4N GSH 0.04795 0.41395 7.87402
26 1V59 NAD 0.04787 0.40227 8.39329
27 1JG3 ADN 0.02177 0.40725 8.93617
28 3HRD NIO 0.03412 0.41278 9.375
29 5JBE MAL 0.04489 0.42503 9.83213
30 3P13 RIP 0.02459 0.42346 10.4167
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