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+](...
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: AF3 ADP 3PG; Similar ligands found: 215
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 LA8 ALF 3PG 0.696429 1
5 ALF ADP 3PG 0.696429 1
6 ADP PO3 0.633663 0.883117
7 ATP MG 0.627451 0.873418
8 ADP MG 0.62 0.873418
9 BEF ADP 0.613861 0.898734
10 ADP BEF 0.613861 0.898734
11 ADP VO4 0.603774 0.873418
12 VO4 ADP 0.603774 0.873418
13 DAL AMP 0.577982 0.897436
14 AMP MG 0.575758 0.860759
15 GAP 0.575472 0.886076
16 ANP MG 0.574074 0.841463
17 ADP BMA 0.571429 0.8625
18 AHZ 0.558333 0.813953
19 ARG AMP 0.558333 0.825581
20 ATP A A A 0.547009 0.871795
21 AMP 0.54 0.835443
22 A 0.54 0.835443
23 A2D 0.539216 0.8375
24 ADP 0.538462 0.8375
25 TYR AMP 0.529412 0.875
26 AR6 AR6 0.528926 0.884615
27 A12 0.528846 0.829268
28 BA3 0.528846 0.8375
29 AP2 0.528846 0.829268
30 CA0 0.528302 0.8625
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 AP5 0.52381 0.8375
36 B4P 0.52381 0.8375
37 NAD IBO 0.51938 0.841463
38 AN2 0.518868 0.82716
39 SRP 0.517857 0.875
40 8QN 0.517544 0.873418
41 MYR AMP 0.516949 0.813953
42 M33 0.514019 0.82716
43 PAJ 0.513043 0.811765
44 ATP 0.509259 0.8375
45 ACP 0.509259 0.839506
46 SRA 0.504854 0.795181
47 5FA 0.504587 0.8375
48 AR6 0.504587 0.860759
49 APR 0.504587 0.860759
50 AQP 0.504587 0.8375
51 APC 0.504587 0.829268
52 LPA AMP 0.504 0.813953
53 A A 0.5 0.8375
54 AGS 0.5 0.797619
55 AMO 0.5 0.875
56 4AD 0.5 0.8875
57 SAP 0.5 0.797619
58 ADX 0.5 0.761364
59 AU1 0.5 0.817073
60 AD9 0.5 0.839506
61 PTJ 0.495798 0.821429
62 ME8 0.495798 0.813953
63 TXA 0.495798 0.851852
64 AHX 0.495726 0.821429
65 ATF 0.495575 0.875
66 50T 0.495413 0.82716
67 4TA 0.492424 0.804598
68 48N 0.492063 0.843373
69 TAT 0.491071 0.807229
70 ACQ 0.491071 0.839506
71 ANP 0.491071 0.817073
72 PRX 0.490909 0.795181
73 SON 0.490741 0.875
74 NAJ PYZ 0.489051 0.845238
75 LAD 0.487395 0.833333
76 A1R 0.487179 0.809524
77 RBY 0.486486 0.851852
78 ADV 0.486486 0.851852
79 A3D 0.485075 0.8625
80 TXE 0.484375 0.809524
81 NB8 0.483333 0.843373
82 JB6 0.483333 0.809524
83 NAE 0.481752 0.841463
84 NAD 0.481203 0.873418
85 AFH 0.48 0.878049
86 PO4 PO4 A A A A PO4 0.478992 0.846154
87 OAD 0.478992 0.8625
88 OOB 0.478632 0.873418
89 9SN 0.47541 0.888889
90 PR8 0.475 0.823529
91 FA5 0.471545 0.875
92 YAP 0.471545 0.864198
93 Z5A 0.471429 0.758242
94 3OD 0.471074 0.8625
95 DLL 0.470588 0.873418
96 00A 0.470588 0.876543
97 MAP 0.470085 0.819277
98 TSB 0.470085 0.736264
99 A22 0.470085 0.82716
100 AP0 0.469231 0.77907
101 NAQ 0.467626 0.821429
102 3UK 0.466667 0.8625
103 5SV 0.466102 0.758621
104 TXD 0.465116 0.809524
105 NAI 0.465116 0.809524
106 WAQ 0.46281 0.853659
107 ADQ 0.462185 0.839506
108 TYM 0.461538 0.875
109 NMN AMP PO4 0.459259 0.841463
110 FYA 0.459016 0.82716
111 1ZZ 0.459016 0.793103
112 BIS 0.459016 0.853659
113 AOC 0.457944 0.75
114 G5A 0.45614 0.73913
115 XAH 0.456 0.793103
116 NDE 0.455172 0.851852
117 5AS 0.454545 0.702128
118 AMP NAD 0.453901 0.875
119 ZID 0.453901 0.8625
120 6V0 0.453846 0.8
121 NAX 0.453846 0.802326
122 25A 0.453782 0.8375
123 NSS 0.45 0.758242
124 LAQ 0.449612 0.793103
125 DAL FAD PER 0.449367 0.806818
126 N01 0.449275 0.873418
127 VMS 0.449153 0.728261
128 52H 0.449153 0.72043
129 54H 0.449153 0.728261
130 CNV FAD 0.448718 0.752688
131 YLP 0.446154 0.795455
132 FAD NBT 0.44586 0.714286
133 7MD 0.445312 0.813953
134 A5A 0.444444 0.744444
135 25L 0.443548 0.82716
136 4UV 0.440945 0.841463
137 SSA 0.440678 0.73913
138 G A A A 0.437956 0.821429
139 NAD BBN 0.437909 0.816092
140 G3A 0.4375 0.8
141 YLA 0.437037 0.795455
142 YLC 0.43609 0.813953
143 YLB 0.43609 0.795455
144 5CD 0.435644 0.75641
145 FAD CNX 0.434783 0.693069
146 U A G G 0.434783 0.831325
147 XYA 0.434343 0.746835
148 RAB 0.434343 0.746835
149 ADN 0.434343 0.746835
150 4UU 0.434109 0.841463
151 G5P 0.434109 0.8
152 53H 0.433333 0.72043
153 5CA 0.433333 0.73913
154 NAD CJ3 0.432258 0.788889
155 P33 FDA 0.432099 0.729167
156 NXX 0.431818 0.875
157 DND 0.431818 0.875
158 UP5 0.431818 0.819277
159 GDP ALF 0.430894 0.902439
160 GTA 0.430769 0.793103
161 TAD 0.430769 0.811765
162 NDC 0.42953 0.821429
163 FAD NBA 0.428571 0.7
164 OMR 0.428571 0.784091
165 COD 0.427536 0.75
166 P5A 0.427419 0.708333
167 ADJ 0.426471 0.764045
168 LSS 0.42623 0.723404
169 DSZ 0.42623 0.758242
170 5N5 0.425743 0.725
171 7MC 0.425373 0.795455
172 4TC 0.425373 0.821429
173 AYB 0.423358 0.786517
174 P6G FDA 0.423313 0.752688
175 NVA LMS 0.422764 0.723404
176 A4P 0.422222 0.73913
177 A4D 0.421569 0.725
178 4UW 0.421053 0.811765
179 LEU LMS 0.419355 0.723404
180 IOT 0.419118 0.786517
181 DTA 0.419048 0.719512
182 5X8 0.417391 0.7625
183 139 0.416058 0.781609
184 KAA 0.416 0.715789
185 GSU 0.416 0.758242
186 ENQ 0.416 0.858974
187 A3N 0.414414 0.698795
188 BT5 0.414286 0.786517
189 CNA 0.413043 0.851852
190 M24 0.412587 0.86747
191 YLY 0.412587 0.786517
192 A U 0.411765 0.841463
193 YSA 0.410853 0.73913
194 PAP 0.410256 0.825
195 EP4 0.409524 0.690476
196 6RE 0.409091 0.717647
197 NAD NDT 0.408537 0.71
198 A A A 0.408 0.873418
199 3DH 0.407407 0.707317
200 WSA 0.407407 0.747253
201 BTX 0.407143 0.775281
202 A3P 0.40708 0.835443
203 SAH 0.40678 0.743902
204 SAI 0.40678 0.756098
205 T5A 0.405797 0.775281
206 M2T 0.40566 0.694118
207 SFG 0.405172 0.75
208 SMM 0.404959 0.707865
209 UPA 0.404412 0.809524
210 SAM 0.403361 0.712644
211 MTA 0.401869 0.707317
212 J7C 0.401786 0.705882
213 2A5 0.401709 0.795181
214 NAD TDB 0.401198 0.663551
215 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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