Receptor
PDB id Resolution Class Description Source Keywords
4WF4 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF E.COLI DSBA CO-CRYSTALLISED IN COMPLEX COMPOUND 4 ESCHERICHIA COLI BL21(DE3) DISULFIDE OXIDOREDUCTASE REDOX PROTEIN DSBA OXIDOREDUCTASOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: APPLICATION OF FRAGMENT-BASED SCREENING TO THE DESI INHIBITORS OF ESCHERICHIA COLI DSBA. ANGEW.CHEM.INT.ED.ENGL. V. 54 2179 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
WF4 B:201;
 Valid;
 none;
 Kd = 777 uM
287.258 C12 H8 F3 N O2 S Cc1c(...
EDO A:201;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
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: WF4; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 WF4 1 1
2 WEF 0.520548 0.607143
3 JL7 0.482143 0.857143
4 7T1 0.419753 0.634615
Similar Ligands (3D)
Ligand no: 1; Ligand: WF4; Similar ligands found: 172
No: Ligand Similarity coefficient
1 06R 0.9506
2 1UR 0.9480
3 FMH 0.9474
4 29F 0.9460
5 72H 0.9418
6 1UT 0.9390
7 31F 0.9352
8 XAV 0.9333
9 O53 0.9320
10 A26 0.9318
11 F36 0.9306
12 GN5 0.9298
13 2ZI 0.9292
14 A64 0.9285
15 72G 0.9283
16 08C 0.9273
17 1UZ 0.9231
18 27F 0.9219
19 W2E 0.9208
20 ESJ 0.9207
21 BOS 0.9196
22 F08 0.9175
23 L43 0.9155
24 9C8 0.9153
25 5TU 0.9128
26 BRZ 0.9097
27 3K1 0.9095
28 A63 0.9092
29 MBT 0.9090
30 135 0.9082
31 LWA 0.9078
32 G2V 0.9062
33 Z3R 0.9060
34 IY5 0.9059
35 U32 0.9056
36 TFX 0.9053
37 1V0 0.9038
38 91F 0.9033
39 23M 0.9019
40 S1C 0.9007
41 AZB 0.9004
42 C0V 0.8999
43 BX4 0.8998
44 124 0.8991
45 J3B 0.8987
46 97K 0.8982
47 1UW 0.8981
48 86B 0.8977
49 1VG 0.8975
50 122 0.8971
51 120 0.8965
52 4FC 0.8964
53 TID 0.8954
54 8V8 0.8947
55 801 0.8943
56 TVZ 0.8940
57 JKN 0.8935
58 121 0.8926
59 ECZ 0.8924
60 A8D 0.8922
61 245 0.8921
62 4CN 0.8919
63 CR4 0.8917
64 397 0.8917
65 A05 0.8911
66 GA6 0.8910
67 FQP 0.8907
68 BMZ 0.8907
69 J2N 0.8903
70 AO 0.8902
71 WW3 0.8898
72 N5B 0.8897
73 0S0 0.8893
74 GF7 0.8887
75 OLU 0.8887
76 1Q1 0.8885
77 7FZ 0.8880
78 F33 0.8878
79 NKI 0.8872
80 STL 0.8867
81 M16 0.8866
82 LC1 0.8857
83 3Q0 0.8857
84 BXS 0.8854
85 802 0.8847
86 S16 0.8846
87 DFL 0.8845
88 97Z 0.8845
89 ZTW 0.8844
90 1Q2 0.8841
91 BC5 0.8837
92 9B2 0.8830
93 AV7 0.8825
94 J45 0.8822
95 VGV 0.8817
96 SZ5 0.8816
97 1R5 0.8815
98 0NJ 0.8812
99 25F 0.8811
100 32F 0.8802
101 20N 0.8797
102 6H2 0.8794
103 OSY 0.8790
104 80R 0.8790
105 U55 0.8789
106 907 0.8788
107 4UM 0.8787
108 6P3 0.8785
109 SJR 0.8781
110 8V5 0.8773
111 9AW 0.8767
112 AU6 0.8766
113 ENY 0.8760
114 PIT 0.8748
115 MRE 0.8748
116 334 0.8743
117 A73 0.8743
118 123 0.8736
119 1V8 0.8730
120 MI2 0.8727
121 5WW 0.8726
122 J1K 0.8723
123 EES 0.8719
124 136 0.8717
125 72D 0.8712
126 BBP 0.8710
127 1SX 0.8707
128 JMM 0.8707
129 613 0.8704
130 OQR 0.8691
131 H50 0.8689
132 FBC 0.8684
133 J2W 0.8681
134 KC8 0.8680
135 CIU 0.8678
136 J8D 0.8674
137 HPX 0.8669
138 BSU 0.8669
139 5OR 0.8666
140 7GK 0.8661
141 WG8 0.8659
142 4ZW 0.8653
143 BCE 0.8653
144 F70 0.8651
145 2JP 0.8650
146 HCC 0.8641
147 2OX 0.8639
148 55H 0.8639
149 P7V 0.8627
150 E92 0.8627
151 9EG 0.8622
152 DX8 0.8618
153 7G2 0.8613
154 22M 0.8609
155 3RL 0.8606
156 MR4 0.8598
157 AD6 0.8596
158 E98 0.8595
159 NNF 0.8591
160 IPJ 0.8590
161 K97 0.8590
162 3MI 0.8590
163 LZ7 0.8588
164 5M2 0.8583
165 68Q 0.8582
166 J2Q 0.8581
167 EP1 0.8580
168 HPK 0.8580
169 47X 0.8580
170 RF2 0.8575
171 RNP 0.8568
172 P4T 0.8510
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
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