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Receptor
PDB id Resolution Class Description Source Keywords
4JGT 2.16 Å EC: 2.8.1.2 STRUCTURE AND KINETIC ANALYSIS OF H2S PRODUCTION BY HUMAN MERCAPTOPYRUVATE SULFURTRANSFERASE HOMO SAPIENS RHODANESE TRANSFERASE 3-MERCAPTOPYRUVATE SULFURTRANSFERASE
Ref.: STRUCTURE AND KINETIC ANALYSIS OF H2S PRODUCTION BY MERCAPTOPYRUVATE SULFURTRANSFERASE. J.BIOL.CHEM. V. 288 20002 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:402;
C:403;
C:405;
C:402;
A:402;
A:404;
C:404;
A:403;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
PYR C:401;
B:401;
A:401;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
GOL C:406;
Invalid;
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
4JGT 2.16 Å EC: 2.8.1.2 STRUCTURE AND KINETIC ANALYSIS OF H2S PRODUCTION BY HUMAN MERCAPTOPYRUVATE SULFURTRANSFERASE HOMO SAPIENS RHODANESE TRANSFERASE 3-MERCAPTOPYRUVATE SULFURTRANSFERASE
Ref.: STRUCTURE AND KINETIC ANALYSIS OF H2S PRODUCTION BY MERCAPTOPYRUVATE SULFURTRANSFERASE. J.BIOL.CHEM. V. 288 20002 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4JGT - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 5WQK ic50 = 2.7 uM 7NC C17 H14 N2 O2 S CC1=CC(=O)....
2 5WQJ ic50 = 1.7 uM 7N3 C15 H12 N4 O3 S2 c1ccc2c(c1....
3 4JGT - PYR C3 H4 O3 CC(=O)C(=O....
4 1DP2 - LPB C8 H14 O2 S2 C1CSS[C@H]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 5WQK ic50 = 2.7 uM 7NC C17 H14 N2 O2 S CC1=CC(=O)....
2 5WQJ ic50 = 1.7 uM 7N3 C15 H12 N4 O3 S2 c1ccc2c(c1....
3 4JGT - PYR C3 H4 O3 CC(=O)C(=O....
4 1DP2 - LPB C8 H14 O2 S2 C1CSS[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PYR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 F50 0.428571 0.6
5 2KT 0.411765 0.733333
6 AAE 0.411765 0.625
7 KIV 0.411765 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JGT; Ligand: PYR; Similar sites found with APoc: 88
This union binding pocket(no: 1) in the query (biounit: 4jgt.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5I39 FAD 1.67224
2 5KBF CMP 1.67224
3 2Q8M AMP 1.67224
4 5DUS APR 1.78571
5 5AA4 6X4 2.00669
6 4BT5 23B 2.33463
7 1VDC FAD 2.34114
8 3IAA TYD 2.34114
9 3AR5 TM1 2.34114
10 2H6T IVA VAL VAL STA ALA STA 2.34114
11 1AOE GW3 2.60417
12 1AOE NDP 2.60417
13 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 2.65957
14 4R5Z PMP 2.67559
15 4D7E FAD 2.67559
16 4M38 SAH 3.01003
17 1BOB ACO 3.01003
18 4B7X NAP 3.01003
19 4M37 SAH 3.01003
20 1PBQ DK1 3.08219
21 3I54 CMP 3.21285
22 5X5M 7YU 3.24074
23 3RIY NAD 3.2967
24 5A4W QCT 3.30189
25 1ZOA 140 3.34448
26 5K8S CMP 3.37838
27 5GK9 ACO 3.62319
28 4XDA RIB 3.67893
29 4XDA ADP 3.67893
30 1RM0 NAI 3.67893
31 1VQW FAD 3.67893
32 5JBX MLI 3.83142
33 5ZZO FLC 3.9801
34 4CYD CMP 4
35 1JNQ EGT 4.01338
36 2O1S TDP 4.01338
37 4XF6 ADP 4.0293
38 4XF6 INS 4.0293
39 4XF6 LIP 4.0293
40 1QZR ANP 4.34783
41 3OF1 CMP 4.47154
42 3O9Z AKG 4.68227
43 5MW8 ATP 4.68227
44 4R5M 4NO 4.78723
45 5KAX RHQ 4.81928
46 3KJS DQ1 5.01672
47 5FUB SAH 5.01672
48 5XFV FMN 5.01672
49 6DXS HJ7 5.01672
50 3A75 GLU 5.01672
51 3KJS NAP 5.01672
52 1CX4 CMP 5.35117
53 4C4A SAH 5.68562
54 4UTU LRY 5.68562
55 4JYD SAH 5.68562
56 4UTW RFW 6.02007
57 2ZB3 NDP 6.35452
58 1ADO 13P 6.35452
59 1T90 NAD 6.68896
60 4AVB CMP 6.68896
61 4RHE FMN 6.69856
62 4B0H DUR 6.94444
63 3ITJ FAD 7.02341
64 3OIX FMN 7.69231
65 4WZH FMN 7.69231
66 5M45 AMP 7.7381
67 1OVD ORO 8.3612
68 1OVD FMN 8.3612
69 1P0Z FLC 8.39695
70 4HI0 GDP 8.66142
71 6C3C EJ1 8.69565
72 1EU1 GLC 8.69565
73 2RDE C2E 9.16335
74 6EMU SAM 10.6599
75 1FDQ HXA 10.687
76 1SVM ATP 10.7023
77 2GTE VA 11.2903
78 1WK9 TSB 11.6438
79 4DI8 0GY 12.0401
80 4DI8 0GZ 12.0401
81 5VL2 9EG 12.1212
82 3OCP CMP 12.2302
83 3PNA CMP 12.3377
84 5WSY 7UC 12.7168
85 5KJZ PCG 14.6667
86 3RGG AIR 15.7233
87 3O61 GDD 17.801
88 3QWI CUE 20
Pocket No.: 2; Query (leader) PDB : 4JGT; Ligand: PYR; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 4jgt.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1S16 ANP 1.67224
2 3ORQ ADP 2.00669
3 1E6E FAD 2.67559
4 5TE1 7A2 3.01003
5 3BP1 GUN 3.10345
6 3I59 N6R 3.21285
7 2HJR APR 3.34448
8 1JXZ BCA 3.34572
9 1F9A ATP 3.57143
10 5FJN FAD 3.67893
11 5FJN BE2 3.67893
12 2IYA UDP 3.67893
13 5JBX COA 3.83142
14 1ZQ9 SAM 3.85965
15 5XKT GNP 4
16 3GDN FAD 4.01338
17 3GDN HBX 4.01338
18 4OFG PCG 4.16667
19 3MQG ACO 4.16667
20 4NZN ANP 4.34783
21 4NZN 2OU 4.34783
22 4R5M NAP 4.78723
23 6FL8 TIY 5.01672
24 6FL8 ADP 5.01672
25 4DJA FAD 5.79151
26 4DJA DLZ 5.79151
27 1XQP 8HG 6.64062
28 1ZX5 LFR 7.02341
29 3SHR CMP 7.69231
30 1VKO NAD 8.02676
31 2Y6Q FAD 9.54774
32 3MJY IJZ 10.3679
33 3MJY FMN 10.3679
34 4H6U ACO 11
35 2Y4S BCD 12.3746
36 2J8R MSL 15.1163
37 6GG9 FMN 17.284
38 2DJH 3PD UM3 21.7391
Pocket No.: 3; Query (leader) PDB : 4JGT; Ligand: PYR; Similar sites found with APoc: 37
This union binding pocket(no: 3) in the query (biounit: 4jgt.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3OVR 5SP 2.19298
2 2FLI DX5 2.27273
3 6F7L FAD 2.34114
4 5J1S ATP 2.43902
5 3I59 N6S 3.21285
6 3UXM 0DN 3.31754
7 3X44 PUS 3.34448
8 5H5O PCG 3.87597
9 5BV3 M7G 4.01338
10 1GEX PLP HSA 4.01338
11 1ZXM ANP 4.01338
12 4JSR 1NQ 4.21053
13 6CI9 NAP 4.2471
14 5YEC ATP 4.34783
15 1RKX NAD 5.35117
16 2FAV APR 5.55556
17 2J8C SPO 5.76923
18 2J8C U10 5.76923
19 1IK4 PGH 5.92105
20 5JAX 6J7 6.66667
21 5VKT NAP 6.68896
22 5BNW 12V 7.35786
23 4GYW UDP 7.35786
24 4M26 ZZU 7.35786
25 4M26 SIN 7.35786
26 4TMK T5A 7.51174
27 1YQD NAP 8.3612
28 3OFK SAH 8.3612
29 3NRZ HPA 9.14634
30 4KU7 PCG 9.15033
31 5JIC N7E 10.2564
32 4QTU SAM 11.0577
33 1D6S MET PLP 11.1801
34 1U3G THF 11.6402
35 3VC3 C6P 15.1163
36 4N3A UDP 26.9231
37 5DX1 SFG 36.8421
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