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 211 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 166 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: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 KIV 0.411765 0.785714
5 AAE 0.411765 0.625
6 2KT 0.411765 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JGT; Ligand: PYR; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 4jgt.bio3) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KBF CMP 0.01283 0.41999 1.67224
2 2Q8M AMP 0.01095 0.40485 1.67224
3 4BT5 23B 0.01232 0.40435 2.33463
4 1VDC FAD 0.03789 0.41718 2.34114
5 3IAA TYD 0.019 0.40948 2.34114
6 3AR5 TM1 0.0453 0.40207 2.34114
7 1AOE GW3 0.03734 0.40865 2.60417
8 4ANW O92 0.03213 0.40556 2.67559
9 4M38 SAH 0.012 0.43592 3.01003
10 1BOB ACO 0.01998 0.41207 3.01003
11 4B7X NAP 0.04808 0.40917 3.01003
12 4M37 SAH 0.03438 0.40006 3.01003
13 1PBQ DK1 0.007082 0.4185 3.08219
14 3I54 CMP 0.006523 0.42811 3.21285
15 3RIY NAD 0.04164 0.405 3.2967
16 1ZOA 140 0.02163 0.41715 3.34448
17 5GK9 ACO 0.02926 0.40916 3.62319
18 1VQW FAD 0.04302 0.40695 3.67893
19 1JNQ EGT 0.01826 0.40873 4.01338
20 2O1S TDP 0.02872 0.40225 4.01338
21 3OF1 CMP 0.008138 0.42763 4.47154
22 5MW8 ATP 0.02515 0.40207 4.68227
23 4R5M 4NO 0.02818 0.41594 4.78723
24 3KJS NAP 0.02537 0.42205 5.01672
25 3KJS DQ1 0.03888 0.42205 5.01672
26 3A75 GLU 0.007246 0.40698 5.01672
27 1CX4 CMP 0.02314 0.40301 5.35117
28 4C4A SAH 0.01481 0.42735 5.68562
29 4UTU LRY 0.01511 0.41068 5.68562
30 4UTW RFW 0.01002 0.42263 6.02007
31 2ZB3 NDP 0.03783 0.41587 6.35452
32 1T90 NAD 0.03515 0.4051 6.68896
33 4AVB CMP 0.0221 0.40231 6.68896
34 3OIX FMN 0.005115 0.43092 7.69231
35 1P0Z FLC 0.01004 0.40223 8.39695
36 2RDE C2E 0.01044 0.40798 9.16335
37 1FDQ HXA 0.02946 0.40113 10.687
38 2GTE VA 0.002965 0.45687 11.2903
39 1WK9 TSB 0.01809 0.41135 11.6438
40 3PNA CMP 0.009299 0.4231 12.3377
41 5KJZ PCG 0.01327 0.42321 14.6667
42 3RGG AIR 0.01487 0.41783 15.7233
43 3O61 GDD 0.0182 0.4145 17.801
44 5DJ3 5DK 0.01606 0.40633 19.398
45 3QWI CUE 0.03394 0.42506 20
Pocket No.: 2; Query (leader) PDB : 4JGT; Ligand: PYR; Similar sites found: 24
This union binding pocket(no: 2) in the query (biounit: 4jgt.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ORQ ADP 0.02821 0.40559 2.00669
2 4D7E FAD 0.0253 0.42884 2.67559
3 1E6E FAD 0.03769 0.40565 2.67559
4 3I59 N6R 0.005475 0.442 3.21285
5 1JXZ BCA 0.02781 0.40744 3.34572
6 1F9A ATP 0.03707 0.40205 3.57143
7 5FJN BE2 0.01415 0.4452 3.67893
8 5FJN FAD 0.01285 0.4452 3.67893
9 2IYA UDP 0.02801 0.40007 3.67893
10 5JBX COA 0.03427 0.40329 3.83142
11 1ZQ9 SAM 0.03198 0.40302 3.85965
12 3GDN HBX 0.04004 0.41428 4.01338
13 3GDN FAD 0.032 0.41428 4.01338
14 4R5M NAP 0.03824 0.40641 4.78723
15 2B4G FMN 0.01281 0.41029 5.01672
16 3TO7 COA 0.02952 0.40058 5.43478
17 1XQP 8HG 0.01401 0.40435 6.64062
18 1ZX5 LFR 0.003507 0.40888 7.02341
19 4HI0 GDP 0.02148 0.40632 8.66142
20 2Y6Q FAD 0.04852 0.40543 9.54774
21 4H6U ACO 0.03196 0.40579 11
22 2Y4S BCD 0.01127 0.40375 12.3746
23 2J8R MSL 0.01042 0.40442 15.1163
24 2DJH 3PD UM3 0.01498 0.40915 21.7391
Pocket No.: 3; Query (leader) PDB : 4JGT; Ligand: PYR; Similar sites found: 24
This union binding pocket(no: 3) in the query (biounit: 4jgt.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1S16 ANP 0.02963 0.4017 1.67224
2 1W07 FAD 0.02954 0.41858 2.00669
3 3OVR 5SP 0.009984 0.43047 2.19298
4 3I59 N6S 0.002937 0.45824 3.21285
5 3UXM 0DN 0.008849 0.41066 3.31754
6 5BV3 M7G 0.01237 0.42355 4.01338
7 1GEX PLP HSA 0.01715 0.4227 4.01338
8 4JSR 1NQ 0.04551 0.4117 4.21053
9 1QZR ANP 0.02868 0.40512 4.34783
10 2FAV APR 0.03161 0.40044 5.55556
11 1LQA NDP 0.03403 0.4172 5.68562
12 2J8C U10 0.03886 0.4238 5.76923
13 2J8C SPO 0.03886 0.4238 5.76923
14 5BNW 12V 0.02662 0.42088 7.35786
15 4GYW UDP 0.03349 0.41421 7.35786
16 4M26 ZZU 0.02007 0.41003 7.35786
17 4M26 SIN 0.02007 0.41003 7.35786
18 4TMK T5A 0.01625 0.43126 7.51174
19 1YQD NAP 0.02194 0.41776 8.3612
20 4QTU SAM 0.03471 0.40544 11.0577
21 1D6S MET PLP 0.01791 0.4127 11.1801
22 1U3G THF 0.02307 0.40522 11.6402
23 3VC3 C6P 0.0218 0.40785 15.1163
24 5DX1 SFG 0.008609 0.43872 36.8421
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