Receptor
PDB id Resolution Class Description Source Keywords
4HPP 2.5 Å EC: 6.3.1.11 CRYSTAL STRUCTURE OF NOVEL GLUTAMINE SYNTHASE HOMOLOG PSEUDOMONAS AERUGINOSA GLUTAMINE SYNTHASE HOMOLOG GLUTAMATE POLYAMINE LIGASE
Ref.: STRUCTURE AND ACTIVITY OF PA5508, A HEXAMERIC GLUTA SYNTHETASE HOMOLOGUE. BIOCHEMISTRY V. 51 10121 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:502;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
GLU A:503;
Valid;
none;
submit data
147.129 C5 H9 N O4 C(CC(...
MG A:501;
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
4HPP 2.5 Å EC: 6.3.1.11 CRYSTAL STRUCTURE OF NOVEL GLUTAMINE SYNTHASE HOMOLOG PSEUDOMONAS AERUGINOSA GLUTAMINE SYNTHASE HOMOLOG GLUTAMATE POLYAMINE LIGASE
Ref.: STRUCTURE AND ACTIVITY OF PA5508, A HEXAMERIC GLUTA SYNTHETASE HOMOLOGUE. BIOCHEMISTRY V. 51 10121 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4HPP - GLU C5 H9 N O4 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4HPP - GLU C5 H9 N O4 C(CC(=O)O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4HPP - GLU C5 H9 N O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU 1 1
2 DGL 1 1
3 GGL 1 1
4 GLN 0.62963 0.821429
5 DGN 0.62963 0.821429
6 ONL 0.586207 0.821429
7 UN1 0.566667 0.96
8 11C 0.566667 0.96
9 HCS 0.555556 0.714286
10 HGA 0.53125 0.666667
11 NPI 0.53125 0.923077
12 HSE 0.518519 0.758621
13 DAB 0.518519 0.666667
14 MEQ 0.515152 0.71875
15 3O3 0.513514 0.727273
16 API 0.5 0.884615
17 NVA 0.5 0.740741
18 ASP 0.481481 0.846154
19 DAS 0.481481 0.846154
20 TNA 0.463415 0.685714
21 ABA 0.461538 0.692308
22 DSN 0.461538 0.655172
23 DBB 0.461538 0.692308
24 SER 0.461538 0.655172
25 RGP 0.459459 0.648649
26 ORN 0.451613 0.689655
27 HOZ 0.451613 0.666667
28 AE5 0.447368 0.727273
29 DCY 0.444444 0.642857
30 CYS 0.444444 0.642857
31 C2N 0.444444 0.666667
32 NLE 0.4375 0.689655
33 S2G 0.433333 0.653846
34 2HG 0.433333 0.653846
35 ASN 0.428571 0.677419
36 26P 0.428571 0.857143
37 3GC 0.425 0.705882
38 MET 0.424242 0.625
39 MSE 0.424242 0.606061
40 DLY 0.424242 0.666667
41 MED 0.424242 0.625
42 BIX 0.418605 0.631579
43 MF3 0.416667 0.625
44 CBH 0.414634 0.774194
45 LYS 0.411765 0.645161
46 DHH 0.411765 0.851852
47 SHR 0.409091 0.774194
48 2NP 0.405405 0.71875
49 LEU 0.4 0.642857
50 5OY 0.4 0.648649
51 AS2 0.4 0.84
52 2JJ 0.4 0.648649
53 ONH 0.4 0.611111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HPP; Ligand: GLU; Similar sites found: 218
This union binding pocket(no: 1) in the query (biounit: 4hpp.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PNO U5P 0.0000007803 0.568 None
2 1ME8 RVP 0.0000352 0.46114 1.12867
3 4IVG ANP 0.000009653 0.456 1.12867
4 4HE2 AMP 0.00007068 0.42766 1.18343
5 1YBH FAD 0.0009202 0.42168 1.3544
6 1YBH P22 0.00003969 0.41192 1.3544
7 1RM4 NDP 0.0001399 0.43082 1.48368
8 2PP3 LGT 0.00008071 0.40629 1.50754
9 3MJY FMN 0.04418 0.40156 1.7341
10 3K37 BCZ 0.0005057 0.42476 1.76322
11 2NVK NAP 0.0122 0.41846 1.80587
12 1G6O ADP 0.00004044 0.44262 1.81818
13 4NVP 7CH 0.0002584 0.40005 1.91388
14 4HWT 1B2 0.02085 0.40542 1.93705
15 3M0J OAF 0.00005016 0.40966 1.9544
16 4P87 4NP 0.001317 0.40281 1.99501
17 3LVW GSH 0.00006116 0.56373 2.0316
18 1ZFJ IMP 0.000008546 0.48964 2.0316
19 2IMP NAI 0.001209 0.41456 2.0316
20 4N49 SAM 0.02447 0.40597 2.0316
21 2IZ1 ATR 0.04516 0.40132 2.0316
22 5A2J ALA PRO ASP THR ARG PRO 0.03653 0.41902 2.04918
23 4MOB ADP 0.0002963 0.45811 2.10843
24 1I9G SAM 0.000235 0.41304 2.14286
25 1G8S MET 0.003951 0.45193 2.17391
26 2NZ2 ASP 0.00001788 0.54453 2.17918
27 2NZ2 CIR 0.0004135 0.41844 2.17918
28 2ZO9 MLI 0.0004406 0.46724 2.18978
29 1XMV ADP 0.00000002544 0.5298 2.24719
30 4BPM GSH 0.00113 0.40801 2.24719
31 3FSJ D7K 0.001649 0.40547 2.25734
32 1ON3 MCA 0.04079 0.40057 2.25734
33 2YYJ FAD 0.003949 0.40006 2.25734
34 2YYJ 4HP 0.003949 0.40006 2.25734
35 3Q2I HP7 0.00005784 0.44367 2.25989
36 1ONX ASP 0.0003234 0.42175 2.30769
37 4MWV BCZ 0.0002514 0.40298 2.31959
38 2X61 NGA GAL SIA 0.0004862 0.41353 2.32558
39 4M5P 23W 0.01181 0.44138 2.457
40 4M5P MLA 0.04987 0.42111 2.457
41 3SUC ATP 0.000000001579 0.5428 2.48307
42 1WDA BAG 0.02206 0.40273 2.48307
43 2ET1 GLV 0.00000335 0.43758 2.48756
44 1Z34 2FD 0.000003227 0.47053 2.55319
45 1A8S PPI 0.01019 0.41087 2.5641
46 1J2Z SOG 0.000001545 0.42075 2.59259
47 3PLN U5P 0.02377 0.40547 2.59434
48 3RO7 TDR 0.00009999 0.4556 2.64151
49 3CXO 3LR 0.00001747 0.4163 2.6506
50 2PN6 GLN 0.00005584 0.45065 2.66667
51 2OWZ F6P 0.0000862 0.41791 2.71084
52 2BLE 5GP 0.00001999 0.45526 2.7248
53 3MB5 SAM 0.0001138 0.42593 2.7451
54 2R7K ACP 0.0001386 0.45117 2.77008
55 2R7K AMZ 0.0001386 0.45117 2.77008
56 4COQ SAN 0.01197 0.42901 2.83401
57 4HZX G39 0.0002199 0.40702 2.83505
58 1JA9 NDP 0.0006693 0.41709 2.91971
59 4JP3 CIT 0.0001051 0.40623 2.92887
60 2GWD GLU 0.0000002622 0.64204 2.93454
61 1BGV GLU 0.000001335 0.44804 2.93454
62 4PB2 5UD 0.002646 0.41608 3.06604
63 4KS1 2H8 0.0004228 0.4039 3.07692
64 4CMF PXG 0.000361 0.41186 3.10559
65 1T26 GBD 0.003442 0.40706 3.10559
66 1T26 NAI 0.003442 0.40706 3.10559
67 4Q3S X7A 0.0022 0.40341 3.11688
68 4P6X HCY 0.02452 0.40475 3.13725
69 1JQN DCO 0.000008765 0.44576 3.16027
70 3OIG IMJ 0.000108 0.40488 3.16027
71 2YP9 SIA CMO 0.009563 0.40065 3.16027
72 3LTW HLZ 0.0474 0.4003 3.21429
73 1Y42 TYR 0.02307 0.40605 3.31633
74 2GJ3 FAD 0.00006882 0.4509 3.33333
75 3DAG FEG 0.02877 0.40463 3.35196
76 2EB5 OXL 0.006727 0.44094 3.37079
77 1YOE RIB 0.00002521 0.4163 3.41615
78 2V5E SCR 0.03997 0.42655 3.5
79 2OFE NAG 0.03926 0.40427 3.52113
80 1ZZ7 S0H 0.01814 0.41075 3.53535
81 4M7F BM3 0.0000284 0.53559 3.53982
82 2JBH 5GP 0.01212 0.41403 3.55556
83 1ZK4 NAP 0.0001726 0.4402 3.58566
84 1ZK4 AC0 0.0001726 0.4402 3.58566
85 3PHQ KDO 0.0003921 0.56282 3.6036
86 1EDO NAP 0.00008982 0.44297 3.68852
87 1UGX GAL MGC 0.0002771 0.41709 3.7594
88 1LTH NAD 0.000271 0.41724 3.76176
89 3NKT 1HN 0.001533 0.40076 3.80435
90 2NCD ADP 0.01627 0.41757 3.80952
91 2JEN GLC GLC BGC XYS BGC XYS 0.00007572 0.44746 3.83142
92 4FR3 0V4 0.001215 0.41007 3.84615
93 1DXY NAD 0.00000009878 0.54714 3.9039
94 1SAZ ACP 0.00001132 0.47454 3.93701
95 3FPZ AHZ 0.0009627 0.41756 3.98773
96 1Q3Q ANP 0.00003039 0.44811 4.06321
97 1V5F FAD 0.005214 0.41637 4.06321
98 1V5F TPP 0.005214 0.41637 4.06321
99 3FW3 GLC 0.04972 0.4131 4.13534
100 3NOJ PYR 0.0005028 0.4835 4.20168
101 1H8G CHT 0.01211 0.46437 4.21053
102 3S9K CIT 0.008533 0.48483 4.23729
103 1NP7 FAD 0.04074 0.4036 4.28894
104 1JQ5 NAD 0.000001792 0.52555 4.32432
105 1RYA GDP 0.02904 0.4047 4.375
106 1A5Z OXM 0.000003522 0.62113 4.38871
107 1A5Z FBP 0.0004622 0.43949 4.38871
108 1KW6 BPY 0.000006289 0.47173 4.45205
109 4G1V FAD 0.001434 0.41944 4.51128
110 4KCF AKM 0.0002493 0.41637 4.51467
111 1FA2 DOM 0.0000512 0.40434 4.51467
112 1ZM1 BGC BGC BGC 0.01301 0.41489 4.56432
113 3A1I UNU 0.01756 0.40298 4.60653
114 1X1T NAD 0.00006398 0.44889 4.61538
115 5DRN 5CT 0.002292 0.49077 4.65116
116 4B9E FAH 0.006494 0.44788 4.65116
117 5DS8 GLY 5CT GLY ALA 0.001097 0.49408 4.6729
118 5DTF 5CT 0.001619 0.48972 4.6729
119 1W31 SHO 0.00000004933 0.43205 4.67836
120 3MMR ABH 0.000001229 0.48587 4.74041
121 3UEC ALA ARG TPO LYS 0.03146 0.41396 4.79452
122 1NVU GTP 0.0004994 0.41149 4.81928
123 2HMT NAI 0.0000197 0.44507 4.86111
124 2FWP CIT 0.00001231 0.42593 4.91803
125 2WL9 MBD 0.0007661 0.41674 4.91803
126 2Q37 3AL 0.03599 0.40155 4.97238
127 3R51 MMA 0.01213 0.44774 5
128 1NU4 MLA 0.0126 0.4133 5.15464
129 3VGL ANP 0.00001941 0.42223 5.29595
130 1Y0L HAN 0.001572 0.50468 5.30973
131 5D6C 57S 0.01247 0.45086 5.35714
132 1CT9 GLN 0.01471 0.40321 5.41761
133 4M6T SAM 0.0001036 0.41449 5.46448
134 1LDM NAD 0.0002472 0.4269 5.47112
135 4DA6 GA2 0.00009275 0.43234 5.5336
136 4FUA PGH 0.0009613 0.40706 5.5814
137 4RJK PYR 0.01401 0.46068 5.64334
138 1I2B USQ 0.0005958 0.44137 5.64334
139 1I2B UPG 0.0005958 0.44137 5.64334
140 1I2B NAD 0.0005958 0.44137 5.64334
141 2V0C ANZ 0.01299 0.4146 5.64334
142 3VOZ 04A 0.00001586 0.50339 5.71429
143 1Y9Q MED 0.04109 0.40331 5.72917
144 3CH5 GDP 0.000332 0.4027 5.76923
145 1WKL ADP 0.00000008251 0.46355 5.83942
146 1O6B ADP 0.0001326 0.41879 5.91716
147 4AF0 IMP 0.0002118 0.41636 5.93525
148 1FX8 BOG 0.0004334 0.44945 6.04982
149 4LTN FMN 0.0001088 0.42002 6.09137
150 4LTN NAI 0.0002142 0.41622 6.09137
151 1WVC CTP 0.0001369 0.44588 6.17761
152 4F8L GAL 0.02754 0.44353 6.2069
153 2B7N NTM 0.007868 0.43213 6.22711
154 1OD6 PNS 0.00004663 0.43785 6.25
155 1ECM TSA 0.01794 0.40663 6.42202
156 2NLI FMN 0.0001029 0.42715 6.52174
157 2NLI LAC 0.0001029 0.42715 6.52174
158 3V91 UPG 0.000001704 0.41096 6.52921
159 1VCO GLN 0.00003878 0.45034 6.54628
160 3F81 STT 0.002392 0.48521 6.55738
161 4U36 TNR 0.00001175 0.41052 6.66667
162 2Q1A 2KT 0.00003387 0.46996 6.82594
163 2GN2 C5P 0.0000218 0.4982 7.01754
164 3UXL CFI 0.0001613 0.41304 7.04961
165 1C1L GAL BGC 0.01039 0.43781 7.29927
166 1ULE GLA GAL NAG 0.04249 0.4127 7.33333
167 1OFH ADP 0.00003107 0.44878 7.41935
168 1SAY PYR 0.0000005447 0.53834 7.47922
169 1ZJ6 G3D 0.01313 0.40435 7.48663
170 1BTN I3P 0.03406 0.44179 7.54717
171 4DN8 BMA 0.003935 0.45202 7.69231
172 2JGS BTN 0.02161 0.40955 7.69231
173 1RP0 AHZ 0.000235 0.43058 7.74648
174 1EXB NDP 0.0003686 0.42619 7.76699
175 1SQ5 PAU 0.01615 0.41301 7.79221
176 4TMK T5A 0.00005191 0.47126 7.98122
177 1F1V DHY 0.01498 0.41004 8.04954
178 3O03 NAP 0.0006176 0.41054 8.24742
179 3QDY CBS 0.03877 0.40942 8.39161
180 1MVQ MMA 0.00007922 0.42625 8.47458
181 1Y75 NAG 0.02494 0.4004 8.47458
182 4IEN GDP 0.0009253 0.40153 8.58896
183 1GXU 2HP 0.000002726 0.50719 8.79121
184 5T63 ALA ALA ALA ALA 0.0004016 0.43343 8.99183
185 4L2I NAD 0.0453 0.40947 9.12547
186 4M7J KDA KDO KDO 0.008162 0.44621 9.13242
187 4F4S EFO 0.02646 0.40337 9.21053
188 4N02 FNR 0.02841 0.4082 9.2437
189 2XDQ MGX 0.04808 0.41562 9.48081
190 1GSA GSH 0.0002587 0.40749 9.49367
191 1GSA ADP 0.0005902 0.40397 9.49367
192 3K9W 4PS 0.00004296 0.46707 9.62567
193 3K9W ADE 0.00004296 0.46707 9.62567
194 1FNZ A2G 0.00001684 0.48029 9.70464
195 4QYN RTL 0.006056 0.43799 9.77444
196 1CR1 TTP 0.000001797 0.49337 9.7973
197 1S4M LUM 0.04866 0.40037 9.89761
198 1YOA FMN 0.01848 0.45367 10.0629
199 2RDT 2RD 0.0006377 0.4163 10.0775
200 2RDT FMN 0.0004857 0.41184 10.0775
201 1HQL GLA MBG 0.009471 0.40534 10.1167
202 2QCX PF1 0.01852 0.41497 10.2662
203 1QO0 BMD 0.04732 0.40034 10.7143
204 1XX4 BAM 0.005627 0.4361 10.728
205 1RSD PSB 0.0001526 0.47349 10.7438
206 1RZM PEP 0.02324 0.40591 10.9467
207 1JH7 UVC 0.00004671 0.42371 11.1111
208 2P8B NSK 0.000001525 0.5184 11.3821
209 3DUR KDO 0.01182 0.41908 11.5702
210 1T0S BML 0.02061 0.42895 11.6279
211 1NPL MAN 0.00001068 0.40026 11.9266
212 1VDN ACE ALA ALA PRO ALA MCM 0.007507 0.40125 12.3457
213 3QVL 5HY 0.000000134 0.50947 13.0612
214 3ZZS TRP 0.00004577 0.41972 13.8462
215 2O66 FLC 0.01563 0.41838 14.8148
216 1V6A TRE 0.02142 0.41204 15.0602
217 4NAT 2W5 0.04138 0.40963 15.625
218 2BGM NAJ 0.00004659 0.44278 16.187
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