Receptor
PDB id Resolution Class Description Source Keywords
6BQX 1.99 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ESCHERICHIA COLI DSBA IN COMPLEX WITH N (4-PHENOXYPHENYL)METHANAMINE ESCHERICHIA COLI DISULPHIDE CATALYSTS THIOL OXIDASE VIRULENCE FACTOR FOLDASOXIDOREDUCTASE
Ref.: INHIBITION OF DIVERSE DSBA ENZYMES IN MULTI-DSBA EN PATHOGENS. ANTIOXID. REDOX SIGNAL. V. 29 653 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9AG A:201;
 Valid;
 none;
 submit data
213.275 C14 H15 N O CNCc1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PDH 1.96 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ECDSBA IN A COMPLEX WITH PURIFIED PYRAZ ESCHERICHIA COLI (STRAIN K12) DISULFIDE OXIDOREDUCTASE REDOX PROTEIN OXIDOREDUCTASE-INHICOMPLEX REFILX OXIDOREDUCTASE
Ref.: RAPID ELABORATION OF FRAGMENTS INTO LEADS BY X-RAY CRYSTALLOGRAPHIC SCREENING OF PARALLEL CHEMICAL LIB (REFIL X ). J.MED.CHEM. V. 63 6863 2020
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6PD7 Kd = 290 uM OAJ C21 H20 N2 O5 Cc1cc(ccc1....
2 6PBI Kd = 365 uM O6Y C20 H20 N2 O3 Cc1cc(ccc1....
3 6PVZ Kd = 341 uM OZM C17 H14 O3 c1ccc(cc1)....
4 6PLI Kd = 230 uM ONY C22 H22 N4 O3 Cc1cc(ccc1....
5 6PML Kd = 820 uM OR4 C17 H14 O4 c1ccc(cc1)....
6 6PDH Kd = 62 uM OAV C23 H24 N4 O2 CCN(CCn1cc....
7 6BR4 - 60L C12 H13 N S CNCc1cccc(....
8 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
9 6PMF - LD9 C16 H13 N O3 c1ccc(cc1)....
10 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
11 6WHD Kd = 490 uM KFS C16 H13 N O3 Cc1cc(ccc1....
12 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
13 6PGJ - OAJ C21 H20 N2 O5 Cc1cc(ccc1....
14 6PC9 Kd = 480 uM O7P C21 H21 N3 O3 Cc1cc(ccc1....
15 6POQ Kd = 2700 uM OVJ C17 H15 N O4 COc1ccc(cc....
16 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
17 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
18 6PG1 - O7P C21 H21 N3 O3 Cc1cc(ccc1....
19 6PIQ - OAV C23 H24 N4 O2 CCN(CCn1cc....
20 6POI Kd = 326 uM OVS C16 H12 O4 c1ccc(cc1)....
21 6PG2 - O6Y C20 H20 N2 O3 Cc1cc(ccc1....
22 6PVY Kd = 639 uM OZG C17 H14 O5 COc1cccc(c....
23 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
24 6POH Kd = 1970 uM OVG C14 H16 O4 CCCCOc1ccc....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6PD7 Kd = 290 uM OAJ C21 H20 N2 O5 Cc1cc(ccc1....
2 6PBI Kd = 365 uM O6Y C20 H20 N2 O3 Cc1cc(ccc1....
3 6PVZ Kd = 341 uM OZM C17 H14 O3 c1ccc(cc1)....
4 6PLI Kd = 230 uM ONY C22 H22 N4 O3 Cc1cc(ccc1....
5 6PML Kd = 820 uM OR4 C17 H14 O4 c1ccc(cc1)....
6 6PDH Kd = 62 uM OAV C23 H24 N4 O2 CCN(CCn1cc....
7 6BR4 - 60L C12 H13 N S CNCc1cccc(....
8 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
9 6PMF - LD9 C16 H13 N O3 c1ccc(cc1)....
10 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
11 6WHD Kd = 490 uM KFS C16 H13 N O3 Cc1cc(ccc1....
12 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
13 6PGJ - OAJ C21 H20 N2 O5 Cc1cc(ccc1....
14 6PC9 Kd = 480 uM O7P C21 H21 N3 O3 Cc1cc(ccc1....
15 6POQ Kd = 2700 uM OVJ C17 H15 N O4 COc1ccc(cc....
16 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
17 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
18 6PG1 - O7P C21 H21 N3 O3 Cc1cc(ccc1....
19 6PIQ - OAV C23 H24 N4 O2 CCN(CCn1cc....
20 6POI Kd = 326 uM OVS C16 H12 O4 c1ccc(cc1)....
21 6PG2 - O6Y C20 H20 N2 O3 Cc1cc(ccc1....
22 6PVY Kd = 639 uM OZG C17 H14 O5 COc1cccc(c....
23 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
24 6POH Kd = 1970 uM OVG C14 H16 O4 CCCCOc1ccc....
25 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6PD7 Kd = 290 uM OAJ C21 H20 N2 O5 Cc1cc(ccc1....
2 6PBI Kd = 365 uM O6Y C20 H20 N2 O3 Cc1cc(ccc1....
3 6PVZ Kd = 341 uM OZM C17 H14 O3 c1ccc(cc1)....
4 6PLI Kd = 230 uM ONY C22 H22 N4 O3 Cc1cc(ccc1....
5 6PML Kd = 820 uM OR4 C17 H14 O4 c1ccc(cc1)....
6 6PDH Kd = 62 uM OAV C23 H24 N4 O2 CCN(CCn1cc....
7 6BR4 - 60L C12 H13 N S CNCc1cccc(....
8 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
9 6PMF - LD9 C16 H13 N O3 c1ccc(cc1)....
10 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
11 6WHD Kd = 490 uM KFS C16 H13 N O3 Cc1cc(ccc1....
12 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
13 6PGJ - OAJ C21 H20 N2 O5 Cc1cc(ccc1....
14 6PC9 Kd = 480 uM O7P C21 H21 N3 O3 Cc1cc(ccc1....
15 6POQ Kd = 2700 uM OVJ C17 H15 N O4 COc1ccc(cc....
16 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
17 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
18 6PG1 - O7P C21 H21 N3 O3 Cc1cc(ccc1....
19 6PIQ - OAV C23 H24 N4 O2 CCN(CCn1cc....
20 6POI Kd = 326 uM OVS C16 H12 O4 c1ccc(cc1)....
21 6PG2 - O6Y C20 H20 N2 O3 Cc1cc(ccc1....
22 6PVY Kd = 639 uM OZG C17 H14 O5 COc1cccc(c....
23 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
24 6POH Kd = 1970 uM OVG C14 H16 O4 CCCCOc1ccc....
25 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9AG; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 9AG 1 1
2 RBJ 0.5 0.814815
3 271 0.486486 0.6
4 DP8 0.411765 0.621622
Similar Ligands (3D)
Ligand no: 1; Ligand: 9AG; Similar ligands found: 109
No: Ligand Similarity coefficient
1 5NR 0.9728
2 W1G 0.9688
3 A7Q 0.9652
4 PV4 0.9547
5 E9P 0.9544
6 3VR 0.9539
7 9JH 0.9421
8 QTK 0.9318
9 HGK 0.9310
10 3W1 0.9255
11 N9M 0.9236
12 9VQ 0.9216
13 MJ5 0.9200
14 N2Y 0.9191
15 CH8 0.9176
16 VIB 0.9174
17 22F 0.9168
18 HX8 0.9165
19 S0F 0.9163
20 HXY 0.9141
21 4MP 0.9140
22 FPL 0.9133
23 1V6 0.9115
24 JA3 0.9075
25 YIE 0.9074
26 69K 0.9058
27 3S9 0.9035
28 EQW 0.9034
29 DCN 0.9033
30 8OE 0.9026
31 4FP 0.9014
32 SOJ 0.9013
33 IO2 0.9012
34 BZM 0.9007
35 A8K 0.8991
36 C82 0.8984
37 7ZO 0.8982
38 8OB 0.8981
39 QTD 0.8979
40 FT3 0.8977
41 FT2 0.8954
42 PB2 0.8953
43 DBE 0.8940
44 H48 0.8931
45 EPE 0.8926
46 GJG 0.8925
47 3IP 0.8923
48 FCW 0.8916
49 Q8D 0.8913
50 TCL 0.8892
51 S46 0.8890
52 ERZ 0.8887
53 BSU 0.8879
54 TCC 0.8869
55 SU7 0.8869
56 PZX 0.8849
57 4EU 0.8847
58 TPM 0.8840
59 250 0.8836
60 Q8G 0.8835
61 RK4 0.8830
62 NK5 0.8827
63 6DH 0.8827
64 C6Z 0.8814
65 LZ4 0.8808
66 EZL 0.8803
67 S0B 0.8793
68 X6W 0.8787
69 1KN 0.8786
70 WCU 0.8783
71 BGK 0.8761
72 15Q 0.8758
73 14N 0.8750
74 1US 0.8745
75 FB4 0.8743
76 A6Z 0.8742
77 HMZ 0.8733
78 RYY 0.8731
79 AJG 0.8727
80 TYR 0.8704
81 SVG 0.8703
82 A6H 0.8702
83 U55 0.8700
84 9X3 0.8691
85 XI7 0.8691
86 4PG 0.8689
87 0OL 0.8679
88 F6R 0.8676
89 90G 0.8670
90 3DE 0.8666
91 A11 0.8664
92 7KE 0.8661
93 QTJ 0.8655
94 VFJ 0.8651
95 A18 0.8639
96 27M 0.8629
97 5TO 0.8624
98 NPX 0.8613
99 HL6 0.8603
100 6C4 0.8602
101 7EL 0.8589
102 51Y 0.8582
103 4UM 0.8570
104 LL2 0.8565
105 2GA 0.8558
106 7EH 0.8544
107 FZ0 0.8532
108 OGY 0.8530
109 KUP 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PDH; Ligand: OAV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6pdh.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback