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Receptor
PDB id Resolution Class Description Source Keywords
5VE5 2.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PERSULFIDE DIOXYGENASE RHODANESE FUSION WITH RHODANESE DOMAIN INACTIVATING MUTATION (C314S) FROM BUP HYTOFIRMANS IN COMPLEX WITH GLUTATHIONE PARABURKHOLDERIA PHYTOFIRMANS (STRAIN / LMG 22146 / PSJN) PERSULFIDE DIOXYGENASE RHODANESE OXIDOREDUCTASE TRANSFERA
Ref.: STRUCTURAL AND BIOCHEMICAL ANALYSES INDICATE THAT A BACTERIAL PERSULFIDE DIOXYGENASE-RHODANESE FUSION P FUNCTIONS IN SULFUR ASSIMILATION. J. BIOL. CHEM. V. 292 14026 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:401;
C:401;
B:401;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
CL C:403;
A:403;
B:403;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GSH C:402;
A:402;
B:402;
Valid;
Valid;
Valid;
none;
none;
Atoms found LESS than expected: % Diff = 0;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
PGE A:405;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
IMD A:404;
C:404;
Invalid;
Invalid;
none;
none;
submit data
69.085 C3 H5 N2 c1c[n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VE5 2.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PERSULFIDE DIOXYGENASE RHODANESE FUSION WITH RHODANESE DOMAIN INACTIVATING MUTATION (C314S) FROM BUP HYTOFIRMANS IN COMPLEX WITH GLUTATHIONE PARABURKHOLDERIA PHYTOFIRMANS (STRAIN / LMG 22146 / PSJN) PERSULFIDE DIOXYGENASE RHODANESE OXIDOREDUCTASE TRANSFERA
Ref.: STRUCTURAL AND BIOCHEMICAL ANALYSES INDICATE THAT A BACTERIAL PERSULFIDE DIOXYGENASE-RHODANESE FUSION P FUNCTIONS IN SULFUR ASSIMILATION. J. BIOL. CHEM. V. 292 14026 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5VE5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5VE5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5VE5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 51
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 GS8 0.672727 0.840909
6 GDS 0.672727 0.837209
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 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
19 GSO 0.521127 0.857143
20 BOB 0.493506 0.75
21 GTB 0.493333 0.631579
22 GBI 0.486842 0.782609
23 48T 0.481013 0.8
24 GTD 0.480519 0.6
25 ESG 0.480519 0.62069
26 L9X 0.480519 0.62069
27 1R4 0.474359 0.62069
28 GIP 0.474359 0.6
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 GPR 0.468354 0.72
32 GAZ 0.457831 0.679245
33 GVX 0.45679 0.8
34 HFV 0.447761 0.8
35 ASV 0.446154 0.9
36 GNB 0.445783 0.6
37 VB1 0.444444 0.9
38 W05 0.444444 0.923077
39 LZ6 0.436782 0.692308
40 ACV 0.430769 0.878049
41 CDH 0.424242 0.818182
42 BCV 0.424242 0.9
43 2G2 0.42029 0.615385
44 HGA 0.42 0.622222
45 MEQ 0.411765 0.658537
46 M8F 0.411765 0.837209
47 TS4 0.410256 0.804348
48 M9F 0.405797 0.837209
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
51 M2W 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VE5; Ligand: GSH; Similar sites found with APoc: 23
This union binding pocket(no: 1) in the query (biounit: 5ve5.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC None
2 1F06 2NP 1.875
3 1F06 NDP 1.875
4 4HVA 4HV 2.26415
5 3ORK AGS 2.57235
6 3RE4 TO1 4.65116
7 4BJH DOR 4.96894
8 1IDA 0PO 5.05051
9 5L2R MLA 5.57029
10 1BAI 0Q4 5.64516
11 2Q1W NAD 6.30631
12 3WSJ MK1 6.89655
13 3FV3 IVA VAL VAL STA ALA STA 7.66962
14 1SIV PSI 12.1212
15 3S43 478 12.1212
16 4NJS G08 12.1212
17 4Q5M ROC 12.8079
18 6C8X BVR 23.2323
19 2P3B 3TL 23.2323
20 1QH5 GSH 32.3077
21 1QH5 GBP 32.3077
22 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 34.2105
23 4YSL GSH 40.8163
Pocket No.: 2; Query (leader) PDB : 5VE5; Ligand: GSH; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 5ve5.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2DT5 NAD 2.36967
2 1H3F TYE 2.91777
3 2VBF TPP 5.57029
4 2WQ4 SFU 10.2564
Pocket No.: 3; Query (leader) PDB : 5VE5; Ligand: GSH; Similar sites found with APoc: 72
This union binding pocket(no: 3) in the query (biounit: 5ve5.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5A3T MMK 1.06101
2 5W0N 2KH 1.06101
3 5U3B 7TD 1.67224
4 1EM6 NBG 1.85676
5 3QVV A3P 2.0339
6 4E5N NAD 2.12121
7 3CGB FAD 2.12202
8 3ZYR ASN NAG NAG BMA MAN MAN NAG NAG 2.29885
9 3ZYR NAG NAG BMA MAN MAN NAG NAG 2.29885
10 4DJA FAD 2.38727
11 4DJA DLZ 2.38727
12 3IAE D7K 2.38727
13 5GUE GGS 2.41692
14 3EWC MCF 2.42588
15 5YPU ATP 2.44565
16 5TO8 7FM 2.83688
17 4S3R 7SA 2.91777
18 3VBK COA 2.92683
19 3VBK 0FX 2.92683
20 4L9Z COA 2.94985
21 2C49 ADN 2.98013
22 1GEE NAD 3.06513
23 1Q9I TEO 3.18302
24 1Q9I FAD 3.18302
25 4WW8 VD9 3.42205
26 3VGL ANP 3.42679
27 5VAC SAH 3.49345
28 5VAH SAH 3.49345
29 5VBC SAH 3.49345
30 4Q9N 0WE 3.69128
31 5E2N V14 3.80228
32 4M52 M52 3.97878
33 5CSS G3P 3.9823
34 1QSR ACO 4.24403
35 4OAV ACP 4.50928
36 3P7N FMN 5.03979
37 5TWO 7MV 5.14706
38 5TDF 7A3 5.30504
39 3BL7 DD1 5.31561
40 2Q8Z NUP 5.55556
41 3P3G 3P3 5.66667
42 3P3G UKW 5.66667
43 3KA2 2NC 5.91133
44 2NPA MMB 5.92593
45 2V2V V12 6.27306
46 4RHE FMN 6.69856
47 2Q2V NAD 7.05882
48 1PS9 NAP 7.1618
49 2VOS ADP 7.42706
50 3ZO7 K6H 7.44681
51 5L9O GOP 7.46269
52 5I0U DCY 7.5
53 2IS6 ADP 7.69231
54 4G17 0VN 7.87879
55 4GKY MAN 8.04598
56 3SSO SAH 8.48806
57 6AYI C3G 8.54271
58 1EYE PMM 8.57143
59 5G3N X28 9.44882
60 3FSM 2NC 9.85222
61 3BJK CIT 11.1111
62 4K49 HFQ 11.7647
63 1L1Q 9DA 11.828
64 2P3C 3TL 12.1212
65 4WGF HX2 12.6829
66 4GCZ FMN 12.7273
67 4NMC FAD 12.7321
68 4NMC 2OP 12.7321
69 1K7L 544 14.2857
70 3NWQ 2NC 20.202
71 3U7S 017 22.2222
72 5T2Z 017 23.2323
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