Receptor
PDB id Resolution Class Description Source Keywords
3LEO 2.1 Å EC: 4.4.1.20 STRUCTURE OF HUMAN LEUKOTRIENE C4 SYNTHASE MUTANT R31Q IN CO GLUTATHIONE HOMO SAPIENS LEUKOTRIENE C4 SYNTHASE ENDOPLASMIC RETICULUM LEUKOTRIENE BIOSYNTHESIS LYASE MEMBRANE NUCLEUS TRANSMEMBRANE
Ref.: ARGININE 104 IS A KEY CATALYTIC RESIDUE IN LEUKOTRI SYNTHASE. J.BIOL.CHEM. V. 285 40771 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:214;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
GSH A:212;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
LMT A:213;
Invalid;
none;
submit data
510.615 C24 H46 O11 CCCCC...
NI A:210;
A:211;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
PAM A:201;
A:215;
Invalid;
Invalid;
none;
none;
submit data
254.408 C16 H30 O2 CCCCC...
PLM A:202;
A:203;
A:204;
A:206;
A:207;
A:208;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
256.424 C16 H32 O2 CCCCC...
SO4 A:205;
A:209;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LEO 2.1 Å EC: 4.4.1.20 STRUCTURE OF HUMAN LEUKOTRIENE C4 SYNTHASE MUTANT R31Q IN CO GLUTATHIONE HOMO SAPIENS LEUKOTRIENE C4 SYNTHASE ENDOPLASMIC RETICULUM LEUKOTRIENE BIOSYNTHESIS LYASE MEMBRANE NUCLEUS TRANSMEMBRANE
Ref.: ARGININE 104 IS A KEY CATALYTIC RESIDUE IN LEUKOTRI SYNTHASE. J.BIOL.CHEM. V. 285 40771 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2UUH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 3LEO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4JRZ - GTX C16 H30 N3 O6 S CCCCCCSC[C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2UUH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 3LEO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4JRZ - GTX C16 H30 N3 O6 S CCCCCCSC[C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2UUH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 3LEO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4JRZ - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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 : 3LEO; Ligand: GSH; 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: 3leo.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3LEO; Ligand: GSH; Similar sites found: 168
This union binding pocket(no: 2) in the query (biounit: 3leo.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.0001059 0.51729 None
2 1UO5 PIH 0.001788 0.50462 None
3 1SS4 CIT 0.00416 0.48037 None
4 1NU4 MLA 0.0007017 0.45912 None
5 1SS4 GSH 0.01537 0.45654 None
6 1UO4 PIH 0.01282 0.44715 None
7 1C1L GAL BGC 0.006212 0.44146 None
8 1ULE GLA GAL NAG 0.01244 0.43318 None
9 1H8G CHT 0.03676 0.42961 None
10 1JQ5 NAD 0.005013 0.42616 None
11 2O66 FLC 0.008065 0.42439 None
12 4LWM MHO 0.04114 0.42211 None
13 1ZJ6 G3D 0.004837 0.41458 None
14 4K30 NLG 0.006763 0.4131 None
15 1L0I PSR 0.02656 0.40928 None
16 1ZZ7 S0H 0.01854 0.40345 None
17 3SJ0 DXC 0.03973 0.40238 None
18 3F8C HT1 0.02544 0.40186 None
19 2QIA U20 0.003372 0.40065 None
20 3EW2 BTN 0.01759 0.40012 None
21 3U1T MLI 0.001928 0.46592 1.29032
22 4V3I ASP LEU THR ARG PRO 0.009009 0.43129 1.29032
23 1MVN PCO 0.001519 0.41414 1.29032
24 4Q3R XA2 0.0001289 0.40863 1.29032
25 4Q3S X7A 0.0006192 0.40296 1.29032
26 1QDS PGA 0.01203 0.40285 1.29032
27 4EXO PYR 0.003729 0.45938 1.36986
28 4JCA CIT 0.01282 0.44713 1.93548
29 3L24 GOA 0.02304 0.42608 1.93548
30 2JBH 5GP 0.007221 0.41648 1.93548
31 4OYA 1VE 0.006215 0.41394 1.93548
32 2F59 INI 0.002059 0.41221 1.93548
33 1WRA PC 0.02814 0.4097 1.93548
34 4JWX 1N4 0.01413 0.40862 1.93548
35 3FS8 ACO 0.00688 0.40664 1.93548
36 4IAE 1DX 0.002022 0.40519 1.93548
37 3FS8 TDR 0.005976 0.40465 1.93548
38 3SHR CMP 0.01154 0.40359 1.93548
39 1JSH SIA GAL 0.001993 0.40187 1.93548
40 1F7K UMP 0.0005501 0.41472 2.20588
41 3EJ0 11X 0.001505 0.45398 2.58065
42 1A8S PPI 0.001299 0.43978 2.58065
43 3RO7 TDR 0.00391 0.41959 2.58065
44 1LTH NAD 0.002056 0.41181 2.58065
45 4MOB ADP 0.003528 0.40954 2.58065
46 2Y7P SAL 0.02024 0.40179 2.58065
47 1WKL ATP 0.004394 0.40049 2.58065
48 1OGD RIP 0.009502 0.41614 3.05344
49 3R51 MMA 0.0276 0.42196 3.22581
50 1GJW GLC 0.01844 0.41863 3.22581
51 4AAW R84 0.0008397 0.41584 3.22581
52 1GJW MAL 0.007059 0.41234 3.22581
53 1UUY PPI 0.02193 0.41102 3.22581
54 3HZS M0E 0.0008516 0.40959 3.22581
55 2PJL 047 0.0006572 0.40398 3.22581
56 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.002688 0.40129 3.22581
57 2JGS BTN 0.007362 0.42352 3.84615
58 1M2Z BOG 0.0009735 0.50563 3.87097
59 3TDC 0EU 0.003212 0.49437 3.87097
60 2HHP FLC 0.0004704 0.48162 3.87097
61 4LO6 SIA GAL 0.001396 0.47659 3.87097
62 4MGA 27L 0.003079 0.46138 3.87097
63 3GM5 CIT 0.003208 0.44856 3.87097
64 1GPJ CIT 0.00424 0.44294 3.87097
65 3JQ3 ADP 0.001665 0.43799 3.87097
66 1I2B USQ 0.004908 0.42501 3.87097
67 1I2B UPG 0.004908 0.42501 3.87097
68 1I2B NAD 0.004908 0.42501 3.87097
69 4PB2 5UD 0.001367 0.41853 3.87097
70 1XX4 BAM 0.00962 0.41838 3.87097
71 2VJJ RAM GLC GAL NAG NAG GLC 0.001633 0.40812 3.87097
72 1EDO NAP 0.003962 0.40792 3.87097
73 4MG9 27K 0.01725 0.40695 3.87097
74 3QDY CBS 0.003646 0.45261 4.1958
75 3QDT A2G GAL 0.01019 0.43752 4.1958
76 3QDY A2G GAL 0.01811 0.42497 4.1958
77 1NF8 BOG 0.002406 0.46568 4.51613
78 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.006666 0.44917 4.51613
79 2Q8H TF4 0.008398 0.44901 4.51613
80 4DN8 BMA 0.004515 0.44167 4.51613
81 2EB5 OXL 0.006654 0.43384 4.51613
82 1E4I NFG 0.006943 0.42942 4.51613
83 4RJK PYR 0.03844 0.42849 4.51613
84 1Q11 TYE 0.005126 0.42781 4.51613
85 1YBH FAD 0.002998 0.42007 4.51613
86 3P3N AKG 0.01772 0.414 4.51613
87 1Y7P RIP 0.03294 0.41184 4.51613
88 1V5F TPP 0.01677 0.41093 4.51613
89 1V5F FAD 0.01677 0.41093 4.51613
90 4COQ SAN 0.02615 0.40607 4.51613
91 3H86 AP5 0.002326 0.4058 4.51613
92 1RZM E4P 0.04109 0.40165 4.51613
93 2J5S KTA 0.004281 0.40089 4.51613
94 4F8L GAL 0.03942 0.42785 4.82759
95 1EXB NDP 0.00724 0.4004 4.85437
96 2V5E SCR 0.002221 0.48855 5.16129
97 3TKA CTN 0.007082 0.47599 5.16129
98 3ZQE DXC 0.003424 0.45256 5.16129
99 3NOJ PYR 0.00479 0.43178 5.16129
100 2GN2 C5P 0.001532 0.42085 5.16129
101 1V7R CIT 0.04207 0.41881 5.16129
102 4WVH ASP HIS ASP ALA HIS ALA 0.01216 0.40691 5.16129
103 4C6F NCD 0.009671 0.40673 5.16129
104 4C6F DOR 0.009671 0.40673 5.16129
105 1O9U ADZ 0.006349 0.45535 5.80645
106 4IU0 ABH 0.00009814 0.44499 5.80645
107 4WBD ADP 0.005626 0.44354 5.80645
108 1T0S BML 0.01207 0.43382 5.80645
109 3F81 STT 0.02812 0.42153 5.80645
110 1CKM GTP 0.009412 0.41162 5.80645
111 1XVB 3BR 0.009527 0.41097 5.80645
112 4B9E FAH 0.03648 0.40419 5.80645
113 4WBD CIT 0.04758 0.40371 5.80645
114 4MRP GSH 0.04878 0.40267 5.80645
115 2JBZ COA 0.002111 0.40191 6.29371
116 1RYI GOA 0.00008867 0.58932 6.45161
117 3K3G MMU 0.0002928 0.48534 6.45161
118 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.006426 0.43845 6.45161
119 3LTW HLZ 0.009224 0.42723 6.45161
120 2BO4 FLC 0.01524 0.42264 6.45161
121 2XDQ MGX 0.03567 0.41608 6.45161
122 3ZUY TCH 0.01169 0.40336 6.45161
123 2NCD ADP 0.0103 0.41961 7.09677
124 3QV9 QV7 0.01187 0.41683 7.09677
125 2PR5 FMN 0.003469 0.40414 7.57576
126 1T26 GBD 0.0007554 0.44392 7.74194
127 1T26 NAI 0.0007554 0.44392 7.74194
128 4G1V FAD 0.001405 0.43507 7.74194
129 1NXJ GLV 0.002732 0.43427 7.74194
130 1Y2W NAG 0.008234 0.42953 7.74194
131 2IMP NAI 0.001507 0.42689 7.74194
132 1TV5 N8E 0.007358 0.42575 7.74194
133 1NXJ TLA 0.001853 0.4199 7.74194
134 2BGM NAJ 0.002439 0.4079 7.74194
135 1TV5 A26 0.001896 0.40258 7.74194
136 2WOR 2AN 0.001619 0.46678 8
137 1W3R PYR 0.04643 0.40425 8.33333
138 3DG6 MUC 0.005869 0.40713 8.3871
139 3FAL REA 0.007764 0.41525 8.67769
140 2IYG FMN 0.005034 0.4139 8.87097
141 1H16 PYR 0.03543 0.41024 9.03226
142 4E28 0MZ 0.01753 0.40918 9.03226
143 2HVK TBA 0.03042 0.40298 9.03226
144 2JC9 ADN 0.004568 0.42999 9.67742
145 3E5P PPI 0.005077 0.49735 10.3226
146 1PEA ACM 0.01367 0.43112 10.3226
147 1FX8 BOG 0.001369 0.42263 10.3226
148 3PMA SCR 0.04072 0.40161 10.3226
149 3VCA PRO 0.002235 0.4464 10.9677
150 2CB8 MYA 0.01448 0.4148 11.4943
151 1A5Z OXM 0.001439 0.48003 11.6129
152 2YP9 SIA CMO 0.0003148 0.44839 11.6129
153 1NVU GTP 0.003646 0.40074 12.2581
154 1BTN I3P 0.006847 0.47308 12.2642
155 5DRN 5CT 0.0006359 0.51251 12.9032
156 1SQ5 PAU 0.005728 0.42571 13.5484
157 1SQ5 ADP 0.01085 0.40063 13.5484
158 2ZJ5 ADP 0.006165 0.42964 14.8387
159 2XD9 XD9 0.009386 0.41831 15.5689
160 4F4S EFO 0.006014 0.43018 15.7895
161 2ZO9 MLI 0.009554 0.40486 16.129
162 3MAG 3MA 0.01428 0.44458 16.7742
163 3U7Y FLC 0.02263 0.44956 17.4194
164 2X61 CH 0.001452 0.40035 17.4194
165 1LDM NAD 0.001837 0.41629 18.7097
166 3MB5 SAM 0.001073 0.41433 21.2903
167 1YHM AHD 0.01452 0.41288 27.7419
168 4BPM GSH 0.00000008766 0.52602 36.7742
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