Receptor
PDB id Resolution Class Description Source Keywords
3VP6 2.1 Å EC: 4.1.1.15 STRUCTURAL CHARACTERIZATION OF GLUTAMIC ACID DECARBOXYLASE; INTO THE MECHANISM OF AUTOINACTIVATION HOMO SAPIENS CATALYTIC LOOP SWAP LYASE
Ref.: STRUCTURAL CHARACTERIZATION OF THE MECHANISM THROUG HUMAN GLUTAMIC ACID DECARBOXYLASE AUTO-ACTIVATES BIOSCI.REP. V. 33 137 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HLD B:1001;
A:1001;
Valid;
Valid;
none;
none;
submit data
184.103 C7 H4 O6 C1=C(...
GOL B:1002;
B:1003;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VP6 2.1 Å EC: 4.1.1.15 STRUCTURAL CHARACTERIZATION OF GLUTAMIC ACID DECARBOXYLASE; INTO THE MECHANISM OF AUTOINACTIVATION HOMO SAPIENS CATALYTIC LOOP SWAP LYASE
Ref.: STRUCTURAL CHARACTERIZATION OF THE MECHANISM THROUG HUMAN GLUTAMIC ACID DECARBOXYLASE AUTO-ACTIVATES BIOSCI.REP. V. 33 137 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3VP6 - HLD C7 H4 O6 C1=C(OC(=C....
2 2OKJ - ABU PLZ n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2OKK - ABU C4 H9 N O2 C(CC(=O)O)....
2 3VP6 - HLD C7 H4 O6 C1=C(OC(=C....
3 2OKJ - ABU PLZ n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2OKK - ABU C4 H9 N O2 C(CC(=O)O)....
2 3VP6 - HLD C7 H4 O6 C1=C(OC(=C....
3 2OKJ - ABU PLZ n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HLD; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HLD 1 1
2 0GZ 0.405405 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VP6; Ligand: HLD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3vp6.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3VP6; Ligand: HLD; Similar sites found: 105
This union binding pocket(no: 2) in the query (biounit: 3vp6.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AOA IK2 0.000142 0.49387 1.10132
2 4UOX PLP 0.0004621 0.48064 1.71306
3 4UOX PUT 0.000533 0.46739 1.71306
4 4UOX PLP PUT 0.001399 0.44374 1.71306
5 4RKC PMP 0.007449 0.41833 1.75879
6 5FAW CHT 0.02105 0.41234 1.76125
7 1ONX ASP 0.008886 0.43195 1.79487
8 1M7Y PPG 0.006864 0.40103 1.83908
9 4E3Q PMP 0.0001016 0.51882 1.90275
10 4IY7 0JO 0.006968 0.40552 2.01511
11 4IY7 KOU 0.007826 0.40333 2.01511
12 5W70 9YM 0.004248 0.41484 2.15264
13 1LC8 33P 0.001471 0.41164 2.1978
14 5GQX GLC GLC GLC GLC 0.02453 0.41368 2.34834
15 2R2N PMP 0.006314 0.42581 2.35294
16 5JDI 6JO 0.02474 0.40893 2.43056
17 3BWN PMP 0.006836 0.42414 2.55754
18 2TPL HPP 0.002557 0.40707 2.63158
19 1TUV VK3 0.03113 0.40435 2.63158
20 2OG2 MLI 0.03091 0.40438 2.78552
21 5CKW ANP 0.017 0.40879 2.88248
22 5G09 6DF 0.001679 0.43229 2.89855
23 5DDW 5B6 0.0003911 0.45545 2.93542
24 2OAT PFM 0.002191 0.43495 2.96128
25 1ZC9 PMP 0.0002014 0.43068 3.00231
26 4B98 PXG 0.001099 0.44848 3.125
27 1AJS PLA 0.002129 0.41127 3.15534
28 1A99 PUT 0.0252 0.4028 3.19767
29 4UHO PLP 0.000777 0.48706 3.20513
30 2Z9V PXM 0.00005073 0.54868 3.31633
31 1U6R ADP 0.006506 0.4136 3.42105
32 2ZC0 PMP 0.00687 0.41253 3.4398
33 3PD6 PMP 0.002389 0.45104 3.49127
34 3PDB PMP 0.004001 0.4354 3.49127
35 1XI9 PLP 0.01662 0.41336 3.69458
36 4ZM4 PLP 0.0001777 0.49486 3.80313
37 4ZM4 P3B 0.0005562 0.45305 3.80313
38 2HOX P1T 0.009154 0.40355 3.98126
39 5UC9 MYR 0.01442 0.4165 3.9823
40 1WNB BTL 0.0351 0.40811 4.0404
41 3B1E P1T 0.007647 0.41779 4.08163
42 5WYF ILP 0.0001011 0.48507 4.11255
43 4ZSY RW2 0.0006236 0.44686 4.12148
44 5IWQ PLP 0.01487 0.40778 4.14747
45 3FQ8 PMP 0.000695 0.43001 4.21546
46 1K4M CIT 0.02171 0.4129 4.22535
47 2CJH AKG 0.00044 0.47122 4.23163
48 4IYO 0JO 0.007451 0.40425 4.28212
49 2R5E QLP 0.004019 0.41588 4.4289
50 2R5C C6P 0.005174 0.41112 4.4289
51 5K8B PDG 0.001926 0.42262 4.4665
52 5X30 7XF 0.0009036 0.44802 4.52261
53 5X30 4LM 0.001652 0.44049 4.52261
54 5X2Z 3LM 0.004797 0.40176 4.52261
55 1M32 PLP 0.0001509 0.52611 4.64481
56 4ADC PLP 0.0004822 0.44383 4.6798
57 1SQL GUN 0.0226 0.41478 4.79452
58 3HYW DCQ 0.03469 0.40389 4.88372
59 1LW4 TLP 0.000005518 0.48782 4.89914
60 1LW4 PLP 0.000002269 0.48736 4.89914
61 1O5Q PYR 0.03452 0.40102 4.91803
62 2FYF PLP 0.0001524 0.51676 5.27638
63 4Z1D PEP 0.01403 0.42207 5.43478
64 1DJ9 KAM 0.0007022 0.46187 5.46875
65 1VJO PLP 0.0003562 0.47545 5.59796
66 4HVK PMP 0.00002911 0.42157 5.75916
67 1GCK ASP PLP 0.004565 0.41348 5.97403
68 4BA5 PXG 0.0007166 0.46146 6.10022
69 5W10 CMP 0.006234 0.41094 6.15385
70 1ELU PDA 0.007723 0.40682 6.15385
71 1ELU CSS 0.007357 0.40137 6.15385
72 1FC4 AKB PLP 0.0003685 0.46522 6.23441
73 4ZAH T5K 0.001136 0.4098 6.31313
74 3RY9 1CA 0.01173 0.40201 6.4
75 3CQ5 PMP 0.005014 0.44492 6.50407
76 3TUR DGL 0.02309 0.4092 6.62021
77 5CK5 GDP 0.02519 0.40411 6.96203
78 1WYV PLP AOA 0.00002411 0.46082 7.30594
79 4PU6 ASP 0.01893 0.41477 7.63359
80 1MLY ACZ PLP 0.001646 0.40755 7.69231
81 1SFF IK2 0.0004263 0.45805 7.74648
82 2PEL LAT 0.02144 0.41248 8.05085
83 2PEL LBT 0.0275 0.40624 8.05085
84 4AZJ SEP PLP 0.0001794 0.4698 8.61111
85 4L2I NAD 0.01251 0.40469 8.74525
86 4M2K PLP 0.01451 0.41638 9.1133
87 4LNL PLG 0.000002413 0.47832 9.30931
88 4LNL 2BO 0.000005613 0.47391 9.30931
89 4LNL 2BK 0.004254 0.418 9.30931
90 4WXG 2BO 0.000003211 0.53257 9.57944
91 1DFO PLG 0.000004688 0.50023 9.59233
92 2WK9 PLG 0.000346 0.41222 10.0257
93 2WK9 PLP 0.0008485 0.4062 10.0257
94 2Q1A 2KT 0.03258 0.40031 11.9454
95 1E5F PLP 0.003317 0.43077 12.3762
96 3UKR CKH 0.02235 0.40285 12.5
97 3ZRR PXG 0.000003112 0.55045 13.0208
98 5DJ3 5DK 0.0004379 0.46191 13.8298
99 4K2M O1G 0.0007211 0.44036 14.6727
100 3WGC PLG 0.00000337 0.48268 15.5425
101 5GVL GI8 0.0000734 0.49507 16.5158
102 5GVL PLG 0.0000734 0.49507 16.5158
103 4R5Z SIN 0.002432 0.40067 19.0736
104 4E1O PLP PVH 0.0000000205 0.62931 30.9771
105 1JS3 PLP 142 0.0000001362 0.61673 34.9794
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