Receptor
PDB id Resolution Class Description Source Keywords
6RJZ 1.58 Å NON-ENZYME: OTHER FRAGMENT AZ-015 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
K6B A:305;
 Valid;
 none;
 submit data
268.337 C14 H12 N4 S [H]/N...
MG A:301;
A:302;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
GOL A:304;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
CL A:303;
 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: K6B; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 K6B 1 1
2 K8W 0.640625 0.921053
Similar Ligands (3D)
Ligand no: 1; Ligand: K6B; Similar ligands found: 88
No: Ligand Similarity coefficient
1 K6N 0.9823
2 C9Q 0.9412
3 362 0.9291
4 9XZ 0.9240
5 TDH 0.9210
6 KM2 0.9180
7 LF5 0.9172
8 RC0 0.9145
9 4RV 0.9127
10 8XT 0.9058
11 4UB 0.9031
12 SNB 0.9011
13 2GE 0.9008
14 HKK 0.8993
15 BN1 0.8990
16 7M2 0.8974
17 AED 0.8966
18 XEZ 0.8959
19 36I 0.8958
20 7M5 0.8958
21 4ZK 0.8942
22 UI2 0.8932
23 BL7 0.8876
24 GG5 0.8871
25 LJW 0.8863
26 69W 0.8845
27 LFQ 0.8834
28 KOM 0.8812
29 YM6 0.8805
30 6JO 0.8801
31 6HW 0.8792
32 BL6 0.8790
33 1QJ 0.8785
34 CC6 0.8778
35 UNM 0.8777
36 BVD 0.8769
37 T28 0.8761
38 581 0.8760
39 BIT 0.8760
40 BHF 0.8758
41 JT2 0.8757
42 6KN 0.8755
43 5F8 0.8750
44 MIL 0.8745
45 0H5 0.8728
46 34L 0.8727
47 7VF 0.8722
48 EFX 0.8721
49 IQQ 0.8719
50 B6B 0.8713
51 BTD 0.8712
52 TMP 0.8698
53 5FL 0.8698
54 C5P 0.8695
55 DDC 0.8679
56 UP6 0.8676
57 T3S 0.8670
58 QUE 0.8667
59 OAI 0.8660
60 MN QAY 0.8653
61 5P3 0.8650
62 NPG 0.8638
63 6JM 0.8636
64 NMN 0.8635
65 SNJ 0.8632
66 5UH 0.8631
67 C 0.8628
68 761 0.8619
69 KCH 0.8619
70 C09 0.8609
71 BL4 0.8602
72 8WZ 0.8600
73 GNR 0.8598
74 D80 0.8596
75 K48 0.8596
76 LNN 0.8595
77 XG1 0.8593
78 9KQ 0.8589
79 43U 0.8587
80 L1T 0.8587
81 PLG 0.8586
82 U5P 0.8580
83 ELH 0.8560
84 AJD 0.8557
85 DXK 0.8552
86 S2X 0.8543
87 OKM 0.8533
88 5F3 0.8513
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
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