Receptor
PDB id Resolution Class Description Source Keywords
3LVW 2.5 Å EC: 6.3.2.2 GLUTATHIONE-INHIBITED SCGCL SACCHAROMYCES CEREVISIAE LIGASE GLUTATHIONE ATP-GRASP ATP-BINDING GLUTATHIONE BIOSYNTHESIS NUCLEOTIDE-BINDING PHOSPHOPROTEIN
Ref.: STRUCTURAL BASIS FOR FEEDBACK AND PHARMACOLOGICAL INHIBITION OF SACCHAROMYCES CEREVISIAE GLUTAMATE CY LIGASE. J.BIOL.CHEM. V. 285 14459 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:693;
Valid;
none;
Ki = 2.12 mM
307.323 C10 H17 N3 O6 S C(CC(...
PGE A:694;
A:695;
A:696;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LVW 2.5 Å EC: 6.3.2.2 GLUTATHIONE-INHIBITED SCGCL SACCHAROMYCES CEREVISIAE LIGASE GLUTATHIONE ATP-GRASP ATP-BINDING GLUTATHIONE BIOSYNTHESIS NUCLEOTIDE-BINDING PHOSPHOPROTEIN
Ref.: STRUCTURAL BASIS FOR FEEDBACK AND PHARMACOLOGICAL INHIBITION OF SACCHAROMYCES CEREVISIAE GLUTAMATE CY LIGASE. J.BIOL.CHEM. V. 285 14459 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3LVW Ki = 2.12 mM GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 3LVV - LBP C8 H19 N2 O6 P S CCCC[S@](=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3LVW Ki = 2.12 mM GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 3LVV - LBP C8 H19 N2 O6 P S CCCC[S@](=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3LVW Ki = 2.12 mM GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 3LVV - LBP C8 H19 N2 O6 P S CCCC[S@](=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 TS5 0.573529 0.880952
16 GSB 0.528571 0.878049
17 0HH 0.528571 0.782609
18 GSO 0.521127 0.857143
19 BOB 0.493506 0.75
20 GTB 0.493333 0.631579
21 GBI 0.486842 0.782609
22 48T 0.481013 0.8
23 ESG 0.480519 0.62069
24 GTD 0.480519 0.6
25 L9X 0.480519 0.62069
26 1R4 0.474359 0.62069
27 GIP 0.474359 0.6
28 GPS 0.468354 0.72
29 GPR 0.468354 0.72
30 GBP 0.468354 0.6
31 GAZ 0.457831 0.679245
32 GVX 0.45679 0.8
33 HFV 0.447761 0.8
34 ASV 0.446154 0.9
35 GNB 0.445783 0.6
36 VB1 0.444444 0.9
37 W05 0.444444 0.923077
38 LZ6 0.436782 0.692308
39 ACV 0.430769 0.878049
40 BCV 0.424242 0.9
41 CDH 0.424242 0.818182
42 2G2 0.42029 0.615385
43 HGA 0.42 0.622222
44 MEQ 0.411765 0.658537
45 M8F 0.411765 0.837209
46 TS4 0.410256 0.804348
47 M9F 0.405797 0.837209
48 M2W 0.4 0.8
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LVW; Ligand: GSH; Similar sites found: 149
This union binding pocket(no: 1) in the query (biounit: 3lvw.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1H3F TYE 0.01086 0.44218 1.15741
2 2HXT EHM 0.02814 0.40282 1.36054
3 1OFL NGK GCD 0.04017 0.40179 1.4553
4 4RF7 ARG 0.001478 0.44172 1.5896
5 1RYD GLC 0.01494 0.43757 1.80879
6 3B6R ADP 0.0159 0.41166 1.83727
7 5MRH Q9Z 0.02312 0.4181 1.87861
8 3JQ3 ADP 0.006032 0.4443 1.91257
9 1F52 ADP 0.0001864 0.51566 1.92308
10 2WQN ADP 0.02206 0.41155 1.93548
11 2OVW CBI 0.04808 0.40485 1.94647
12 3MF2 AMP 0.009267 0.40702 2.02312
13 3ACL 3F1 0.002014 0.45483 2.02703
14 4HPP GLU 0.00006116 0.56373 2.0316
15 5C3R AKG 0.02378 0.40009 2.04082
16 5C3R HMU 0.02378 0.40009 2.04082
17 3ZGJ RMN 0.02777 0.41386 2.15633
18 1X8X TYR 0.01511 0.42375 2.17391
19 4AK7 47N 0.03626 0.40402 2.22772
20 1ZB6 GST 0.002803 0.41215 2.28013
21 1ZB6 DIN 0.003753 0.40975 2.28013
22 4YVN EBS 0.001946 0.48322 2.33918
23 4XLI 1N1 0.02052 0.40629 2.61194
24 4IAW LIZ 0.0009427 0.48569 2.65957
25 3LXN MI1 0.01697 0.40103 2.83019
26 1C1L GAL BGC 0.003504 0.46193 2.91971
27 2VFT SOR 0.006591 0.44232 3.08057
28 2G30 ALA ALA PHE 0.0004291 0.45114 3.10078
29 4DSU BZI 0.007368 0.4504 3.1746
30 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 0.008858 0.40237 3.19149
31 5A61 3PO 0.03134 0.4038 3.21839
32 3B00 16A 0.0372 0.40343 3.30882
33 4H3P ANP 0.0104 0.4171 3.31492
34 1ULE GLA GAL NAG 0.01359 0.42256 3.33333
35 2GH9 MLR 0.03944 0.40211 3.36788
36 3WG3 A2G GAL NAG FUC 0.0342 0.40903 3.37079
37 3K4Z CBI 0.04501 0.40478 3.46021
38 3GQI ACP 0.01418 0.41074 3.53982
39 4FFG 0U8 0.002118 0.48924 3.65854
40 4FFG LBS 0.01352 0.4282 3.65854
41 3TAY MN0 0.009512 0.40107 3.68098
42 1Q11 TYE 0.01749 0.42886 3.76344
43 4HY1 19X 0.03478 0.4015 3.84615
44 2CYC TYR 0.0361 0.41462 4
45 2WA4 069 0.02305 0.41058 4.01146
46 2ZHL NAG GAL GAL NAG 0.00783 0.43425 4.05405
47 2AJH MET 0.04629 0.40488 4.08163
48 3E7S AT2 0.01428 0.43172 4.17633
49 2GC0 PAN 0.005462 0.43029 4.25532
50 1EPB REA 0.01352 0.41505 4.26829
51 4JH6 FCN 0.02235 0.41888 4.34783
52 2RIO ADP 0.02089 0.40592 4.37788
53 1U6R ADP 0.02248 0.40126 4.47368
54 1A78 TDG 0.004933 0.45132 4.47761
55 3ZJX BOG 0.009979 0.44577 4.49827
56 4NFN 2KC 0.0216 0.40521 4.53074
57 2XG5 EC5 0.007367 0.42486 4.58716
58 2XG5 EC2 0.007367 0.42486 4.58716
59 4D5B ACX 0.01464 0.40109 4.71976
60 2VDF OCT 0.0005603 0.47118 4.74308
61 4KBA 1QM 0.01032 0.43664 4.83384
62 4XMF HSM 0.002516 0.45462 4.8913
63 4C2C ALA ALA ALA 0.03082 0.40909 4.93274
64 1YXM ADE 0.02544 0.41458 4.9505
65 3QPB URA 0.04064 0.40551 4.96454
66 2OS2 OGA 0.02803 0.41966 4.98688
67 2YKL NLD 0.01954 0.41422 5.09259
68 4QDF 30Q 0.0112 0.419 5.12821
69 4XBT FLC 0.0292 0.40202 5.16129
70 2CBO TH2 0.01056 0.44188 5.21739
71 5D9G GLU ASN LEU TYR PHE GLN 0.03853 0.40626 5.28455
72 1OGX EQU 0.01396 0.41789 5.34351
73 4D4U FUC GAL NDG FUC 0.01733 0.42067 5.39683
74 4D4U FUC GAL 0.03235 0.4037 5.39683
75 2DW7 SRT 0.02767 0.41013 5.39846
76 4H2X G5A 0.006067 0.42463 5.82524
77 4H2W AMP 0.02286 0.40402 5.82524
78 2BOS GLA GAL 0.0007184 0.48374 5.88235
79 2BOS GLA GAL GLC 0.00157 0.46997 5.88235
80 4K3H 1OM 0.01036 0.41076 5.9322
81 2VWA PTY 0.01194 0.4232 5.94059
82 3E2M E2M 0.007581 0.40522 5.94595
83 3OYW TDG 0.005198 0.45739 5.97015
84 1W6O LAT 0.0265 0.41522 5.97015
85 1GZW GAL BGC 0.03362 0.40078 5.97015
86 1W9D SEH 0.003395 0.42601 5.98802
87 3GD9 GLC BGC BGC BGC 0.01944 0.41433 5.99455
88 2CM4 RCL 0.007828 0.41318 6
89 2RHQ GAX 0.01031 0.40499 6.06936
90 1N5S ADL 0.006922 0.42907 6.25
91 1LFO OLA 0.01122 0.4123 6.25
92 1V0O INR 0.02008 0.40359 6.25
93 4BG4 ADP 0.01037 0.41716 6.46067
94 2CYB TYR 0.01942 0.43074 6.50155
95 4O9S 2RY 0.003927 0.41437 6.51163
96 5FU3 BGC BGC BGC 0.02984 0.41667 6.60377
97 3KYG 5GP 5GP 0.01827 0.40874 6.60793
98 3T4L ZEA 0.01139 0.41523 6.66667
99 3A16 PXO 0.02357 0.4027 6.70241
100 3V8S 0HD 0.01171 0.41807 6.82927
101 3SAO DBH 0.001116 0.49331 6.875
102 3SAO NKN 0.0201 0.41734 6.875
103 5LRT ADP 0.00001075 0.44188 6.88976
104 1GT4 UNA 0.01244 0.41681 6.91824
105 4FG8 ATP 0.01562 0.40267 6.98413
106 3GNI ATP 0.01702 0.40097 7.03812
107 4TS1 TYR 0.01168 0.43838 7.21003
108 1V9T SIN ALA PRO ALA NIT 0.0263 0.41922 7.22892
109 1SLT NDG GAL 0.01464 0.41336 7.46269
110 2GQS C2R 0.01098 0.42304 7.59494
111 1DZK PRZ 0.01222 0.41718 7.64331
112 3RGA LSB 0.01185 0.41782 7.77385
113 3FW3 ETS 0.02019 0.40046 7.89474
114 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.00971 0.4152 7.9646
115 3P7N FMN 0.01773 0.40016 8.13953
116 3HCH RSM 0.002734 0.47476 8.21918
117 2QHV OC9 0.03558 0.40812 8.57143
118 2C91 TLA 0.0459 0.40576 8.57988
119 3KYF 5GP 5GP 0.005446 0.44658 8.65801
120 1OPB RET 0.02629 0.40108 8.95522
121 1KDK DHT 0.01325 0.40024 9.03955
122 2QL9 CIT 0.01421 0.4318 9.24856
123 1I82 BGC BGC 0.005065 0.45979 9.52381
124 2OUA AES 0.04019 0.41369 9.57447
125 1OGZ EQU 0.02613 0.40782 9.6
126 4NOS ITU 0.03469 0.4087 9.60187
127 5T7I LAT NAG GAL 0.02191 0.4241 9.67742
128 2HZQ STR 0.02764 0.41857 9.77011
129 4FE2 AIR 0.01628 0.42207 9.80392
130 1QKQ MAN 0.0002851 0.49812 9.85915
131 1RZX ACE VAL LYS GLU SER LEU VAL 0.01181 0.44072 10.2041
132 4MOB ADP 0.0128 0.43846 10.5422
133 1P0Z FLC 0.02819 0.41978 10.687
134 2YMZ LAT 0.001838 0.44307 10.7692
135 4JDI ANP 0.01546 0.40287 10.9827
136 5LXT ACP 0.007343 0.41142 11.1888
137 3IWD M2T 0.02206 0.42338 11.2903
138 3H0L ADP 0.00007467 0.54919 11.7021
139 4WVW SLT 0.007009 0.44299 11.8056
140 3QRC SCR 0.002675 0.44757 12.1019
141 4EE7 PIS 0.002239 0.47564 13.1579
142 4DOO DAO 0.02878 0.40234 13.6585
143 1SQI 869 0.02652 0.40089 14.2494
144 2BVE PH5 0.006604 0.44874 14.2857
145 2YG2 FLC 0.006229 0.4061 15.6977
146 3MYZ TFX 0.02758 0.42949 16
147 5U98 1KX 0.00629 0.40318 16.1616
148 4ZXA H8N 0.04852 0.40088 19.6429
149 4LNP VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.03569 0.40804 27.8689
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