Receptor
PDB id Resolution Class Description Source Keywords
6SIQ 1.6 Å NON-ENZYME: OTHER FRAGMENT AZ-012 BINDING AT THE P53PT387/14-3-3 SIGMA INTERFA HOMO SAPIENS PROTEIN PROTEIN INTERACTION FRAGMENT SOAKING STABILIZATIONBINDING PROTEIN
Ref.: FRAGMENT-BASED DIFFERENTIAL TARGETING OF PPI STABIL INTERFACES. J.MED.CHEM. V. 63 6694 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LF5 A:302;
A:303;
Valid;
Valid;
none;
none;
submit data
268.762 C12 H13 Cl N2 O S [H]/N...
CL A:301;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6RL3 1.3 Å NON-ENZYME: OTHER FRAGMENT AZ-003 BINDING AT THE P53PT387/14-3-3 SIGMA INTERFA HOMO SAPIENS PROTEIN PROTEIN INTERACTION FRAGMENT SOAKING STABILIZATIONBINDING PROTEIN
Ref.: FRAGMENT-BASED DIFFERENTIAL TARGETING OF PPI STABIL INTERFACES. J.MED.CHEM. V. 63 6694 2020
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6RM7 - K92 C16 H17 N5 S [H]/N=C(/c....
2 6RKK - K6W C18 H16 N2 S [H]/N=C(/c....
3 6RL4 - K7N C16 H17 N5 S [H]/N=C(c1....
4 6S40 - KTW C9 H7 Cl N2 S [H]/N=C(c1....
5 6SIQ - LF5 C12 H13 Cl N2 O S [H]/N=C(/c....
6 6RX2 - KM2 C12 H16 N4 S [H]/N=C(c1....
7 6S9Q - L1T C12 H12 N2 S [H]/N=C(c1....
8 6S3C - KDK C17 H21 N3 S [H]/N=C(/c....
9 6RKM - K6Z C17 H15 N3 S [H]/N=C(c1....
10 6RM5 - K8W C15 H14 N4 S [H]/N=C(c1....
11 6SIP - LFB C10 H10 N2 O S [H]/N=C(c1....
12 6RL3 - K48 C11 H11 N3 S [H]/N=C(c1....
13 6S39 - K5Z C14 H17 N3 S [H]/N=C(c1....
14 6RJZ - K6B C14 H12 N4 S [H]/N=C(/c....
15 6SIN - K65 C14 H13 N3 O S [H]/N=C(c1....
16 6RWI - KLE C11 H10 N2 S [H]/N=C(c1....
17 6SLV - LJW C13 H17 N3 O S [H]/N=C(c1....
18 6RKI - K6T C17 H16 N4 S [H]/N=C(c1....
19 6RK8 - K6N C13 H13 N5 S [H]/N=C(c1....
20 6SIO - LFQ C12 H12 N2 S [H]/N=C(/c....
21 6RL6 - K7Q C13 H16 N4 O2 S [H]/N=C(/c....
22 6RWH - KLB C14 H12 N4 S [H]/N=C(c1....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6RM7 - K92 C16 H17 N5 S [H]/N=C(/c....
2 6RKK - K6W C18 H16 N2 S [H]/N=C(/c....
3 6RL4 - K7N C16 H17 N5 S [H]/N=C(c1....
4 6S40 - KTW C9 H7 Cl N2 S [H]/N=C(c1....
5 6SIQ - LF5 C12 H13 Cl N2 O S [H]/N=C(/c....
6 6RX2 - KM2 C12 H16 N4 S [H]/N=C(c1....
7 6S9Q - L1T C12 H12 N2 S [H]/N=C(c1....
8 6S3C - KDK C17 H21 N3 S [H]/N=C(/c....
9 6RKM - K6Z C17 H15 N3 S [H]/N=C(c1....
10 6RM5 - K8W C15 H14 N4 S [H]/N=C(c1....
11 6SIP - LFB C10 H10 N2 O S [H]/N=C(c1....
12 6RL3 - K48 C11 H11 N3 S [H]/N=C(c1....
13 6S39 - K5Z C14 H17 N3 S [H]/N=C(c1....
14 6RJZ - K6B C14 H12 N4 S [H]/N=C(/c....
15 6SIN - K65 C14 H13 N3 O S [H]/N=C(c1....
16 6RWI - KLE C11 H10 N2 S [H]/N=C(c1....
17 6SLV - LJW C13 H17 N3 O S [H]/N=C(c1....
18 6RKI - K6T C17 H16 N4 S [H]/N=C(c1....
19 6RK8 - K6N C13 H13 N5 S [H]/N=C(c1....
20 6SIO - LFQ C12 H12 N2 S [H]/N=C(/c....
21 6RL6 - K7Q C13 H16 N4 O2 S [H]/N=C(/c....
22 6RWH - KLB C14 H12 N4 S [H]/N=C(c1....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6RM7 - K92 C16 H17 N5 S [H]/N=C(/c....
2 6RKK - K6W C18 H16 N2 S [H]/N=C(/c....
3 6RL4 - K7N C16 H17 N5 S [H]/N=C(c1....
4 6S40 - KTW C9 H7 Cl N2 S [H]/N=C(c1....
5 6SIQ - LF5 C12 H13 Cl N2 O S [H]/N=C(/c....
6 6RX2 - KM2 C12 H16 N4 S [H]/N=C(c1....
7 6S9Q - L1T C12 H12 N2 S [H]/N=C(c1....
8 6S3C - KDK C17 H21 N3 S [H]/N=C(/c....
9 6RKM - K6Z C17 H15 N3 S [H]/N=C(c1....
10 6RM5 - K8W C15 H14 N4 S [H]/N=C(c1....
11 6SIP - LFB C10 H10 N2 O S [H]/N=C(c1....
12 6RL3 - K48 C11 H11 N3 S [H]/N=C(c1....
13 6S39 - K5Z C14 H17 N3 S [H]/N=C(c1....
14 6RJZ - K6B C14 H12 N4 S [H]/N=C(/c....
15 6SIN - K65 C14 H13 N3 O S [H]/N=C(c1....
16 6RWI - KLE C11 H10 N2 S [H]/N=C(c1....
17 6SLV - LJW C13 H17 N3 O S [H]/N=C(c1....
18 6RKI - K6T C17 H16 N4 S [H]/N=C(c1....
19 6RK8 - K6N C13 H13 N5 S [H]/N=C(c1....
20 6SIO - LFQ C12 H12 N2 S [H]/N=C(/c....
21 6RL6 - K7Q C13 H16 N4 O2 S [H]/N=C(/c....
22 6RWH - KLB C14 H12 N4 S [H]/N=C(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LF5; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 LF5 1 1
2 LJW 0.610169 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: LF5; Similar ligands found: 137
No: Ligand Similarity coefficient
1 1X8 0.9536
2 KM2 0.9389
3 5V5 0.9198
4 K6B 0.9172
5 AO6 0.9171
6 7I2 0.9104
7 GNJ 0.9098
8 K6N 0.9093
9 GNV 0.9088
10 WUB 0.9029
11 5V6 0.9020
12 VKE 0.9014
13 OKM 0.9004
14 GNY 0.9001
15 1X7 0.8995
16 JTA 0.8990
17 S3P 0.8990
18 9XZ 0.8987
19 XEZ 0.8977
20 SYR 0.8969
21 4XY 0.8938
22 2J9 0.8913
23 5PX 0.8910
24 7M6 0.8909
25 772 0.8908
26 UXH 0.8905
27 EYM 0.8903
28 EY7 0.8901
29 8HH 0.8898
30 OAI 0.8889
31 TWB 0.8889
32 0LO 0.8884
33 2JK 0.8878
34 5UH 0.8875
35 TNF 0.8867
36 DNC 0.8866
37 K7Q 0.8864
38 692 0.8862
39 761 0.8855
40 FUJ 0.8854
41 JT2 0.8843
42 VM1 0.8841
43 8G6 0.8839
44 YE7 0.8836
45 SNY 0.8833
46 774 0.8832
47 CSN 0.8831
48 C8O 0.8824
49 CKA 0.8814
50 SU9 0.8812
51 Q8G 0.8806
52 PLG 0.8802
53 HKK 0.8801
54 C1F 0.8796
55 7M5 0.8788
56 7FF 0.8788
57 TDH 0.8779
58 KWQ 0.8778
59 8RK 0.8775
60 SER DNF 0.8775
61 5TZ 0.8772
62 CG8 0.8766
63 ESI 0.8759
64 MS0 0.8756
65 RI2 0.8748
66 MYI 0.8747
67 EYA 0.8746
68 5F8 0.8743
69 5F5 0.8743
70 JP2 0.8741
71 IQZ 0.8740
72 96U 0.8732
73 BOQ 0.8721
74 7M2 0.8718
75 49P 0.8717
76 JR2 0.8715
77 5KN 0.8713
78 L1T 0.8712
79 M9N 0.8710
80 P9I 0.8704
81 77X 0.8703
82 GLY PLP 0.8703
83 U7E 0.8702
84 AHG 0.8698
85 K8W 0.8694
86 MZM 0.8689
87 LEL 0.8689
88 K48 0.8686
89 LNN 0.8684
90 ET0 0.8684
91 LFQ 0.8680
92 V2Z 0.8677
93 ITP 0.8670
94 982 0.8669
95 CX4 0.8668
96 KOM 0.8667
97 9UG 0.8664
98 PLP GLY 0.8663
99 5FL 0.8661
100 QR2 0.8661
101 XG1 0.8658
102 SXX 0.8658
103 P1T 0.8655
104 4UB 0.8655
105 N7I 0.8653
106 8WZ 0.8651
107 L07 0.8649
108 MNX 0.8642
109 5SB 0.8639
110 EV3 0.8632
111 36I 0.8628
112 BN1 0.8623
113 I7A 0.8622
114 PLI 0.8616
115 C09 0.8606
116 EWG 0.8606
117 9KQ 0.8606
118 FER 0.8602
119 KFN 0.8596
120 IPT 0.8594
121 N8Q 0.8594
122 GJK 0.8590
123 GNM 0.8581
124 2T4 0.8581
125 CRB 0.8578
126 VYM 0.8573
127 6JO 0.8571
128 34L 0.8555
129 FX5 0.8554
130 AXX 0.8554
131 TXW 0.8551
132 F0G 0.8550
133 R8Y 0.8550
134 3DE 0.8545
135 M6Z 0.8540
136 KTW 0.8538
137 OTA 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6RL3; Ligand: K48; 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: 6rl3.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6RL3; Ligand: K48; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6rl3.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback