Receptor
PDB id Resolution Class Description Source Keywords
3VZC 2.3 Å EC: 2.7.1.91 CRYSTAL STRUCTURE OF SPHINGOSINE KINASE 1 WITH INHIBITOR HOMO SAPIENS LIPID KINASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: MOLECULAR BASIS OF SPHINGOSINE KINASE 1 SUBSTRATE RECOGNITION AND CATALYSIS. STRUCTURE V. 21 798 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UUL A:1001;
C:1001;
B:1001;
E:1001;
D:1001;
F:1001;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 submit data
302.779 C15 H11 Cl N2 O S c1cc(...
EDO F:1002;
D:1002;
 Invalid;
Invalid;
 none;
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
4V24 1.8 Å EC: 2.7.1.91 SPHINGOSINE KINASE 1 IN COMPLEX WITH PF-543 HOMO SAPIENS TRANSFERASE SPHK1 SPHINGOSINE KINASE
Ref.: CRYSTAL STRUCTURE OF SPHINGOSINE KINASE 1 WITH PF-5 ACS MED.CHEM.LETT. V. 5 1329 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VZC - UUL C15 H11 Cl N2 O S c1cc(ccc1c....
2 3VZD - UUL C15 H11 Cl N2 O S c1cc(ccc1c....
3 3VZB - SQS C18 H37 N O2 CCCCCCCCCC....
4 4V24 Ki = 4.3 nM GYR C27 H31 N O4 S Cc1cc(cc(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VZC - UUL C15 H11 Cl N2 O S c1cc(ccc1c....
2 3VZD - UUL C15 H11 Cl N2 O S c1cc(ccc1c....
3 3VZB - SQS C18 H37 N O2 CCCCCCCCCC....
4 4V24 Ki = 4.3 nM GYR C27 H31 N O4 S Cc1cc(cc(c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VZC - UUL C15 H11 Cl N2 O S c1cc(ccc1c....
2 3VZD - UUL C15 H11 Cl N2 O S c1cc(ccc1c....
3 3VZB - SQS C18 H37 N O2 CCCCCCCCCC....
4 4V24 Ki = 4.3 nM GYR C27 H31 N O4 S Cc1cc(cc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UUL; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 UUL 1 1
2 N92 0.58209 0.795918
3 P5W 0.455882 0.761905
Similar Ligands (3D)
Ligand no: 1; Ligand: UUL; Similar ligands found: 141
No: Ligand Similarity coefficient
1 ZUF 0.9674
2 CK6 0.9490
3 4V9 0.9373
4 658 0.9352
5 XO3 0.9308
6 43G 0.9251
7 SVG 0.9242
8 JW2 0.9199
9 RC0 0.9172
10 20P 0.9146
11 362 0.9127
12 C95 0.9120
13 4VB 0.9118
14 K8W 0.9110
15 D28 0.9103
16 CK8 0.9093
17 AT6 0.9074
18 3XL 0.9050
19 9N2 0.9046
20 9XZ 0.9045
21 TCT 0.9040
22 69W 0.9036
23 2WF 0.9034
24 IWX 0.9034
25 9MK 0.9027
26 3DL 0.9022
27 9ME 0.9012
28 KK7 0.9005
29 QRN 0.9002
30 AUQ 0.8995
31 0H5 0.8987
32 8QB 0.8982
33 EA4 0.8977
34 DWV 0.8973
35 WUL 0.8970
36 JZJ 0.8967
37 ZRM 0.8965
38 9X0 0.8960
39 8MY 0.8948
40 Q7U 0.8948
41 K5D 0.8947
42 4UB 0.8946
43 0MB 0.8930
44 DN8 0.8925
45 OL8 0.8901
46 BL6 0.8893
47 BU7 0.8893
48 OX3 0.8875
49 FX5 0.8866
50 YH1 0.8863
51 38D 0.8862
52 30Z 0.8854
53 KC6 0.8852
54 6FX 0.8852
55 NZO 0.8850
56 55H 0.8832
57 4ZW 0.8831
58 N0E 0.8828
59 N4N 0.8826
60 BXB 0.8826
61 CHV 0.8824
62 A1H 0.8824
63 3D9 0.8823
64 SVM 0.8817
65 L0F 0.8814
66 HDI 0.8810
67 QUE 0.8802
68 BHF 0.8797
69 K4T 0.8796
70 RAY 0.8788
71 PZX 0.8768
72 8V7 0.8767
73 BIT 0.8764
74 D9Q 0.8764
75 GK0 0.8759
76 SNJ 0.8752
77 1PB 0.8749
78 EU2 0.8741
79 01I 0.8730
80 BL7 0.8729
81 MYC 0.8728
82 FO2 0.8727
83 XEZ 0.8720
84 8QH 0.8719
85 517 0.8715
86 L7A 0.8714
87 0UA 0.8713
88 YH4 0.8709
89 2WG 0.8707
90 61Y 0.8701
91 INR 0.8701
92 797 0.8701
93 N5Q 0.8701
94 F13 0.8696
95 2RB 0.8693
96 E3U 0.8690
97 FSE 0.8690
98 EWT 0.8687
99 0BX 0.8675
100 K6N 0.8672
101 6P1 0.8672
102 73U 0.8672
103 UMP 0.8671
104 LLX 0.8666
105 A9E 0.8664
106 TVC 0.8662
107 DQH 0.8662
108 620 0.8658
109 YH3 0.8654
110 0X5 0.8652
111 IXF 0.8652
112 HCC 0.8645
113 WRB 0.8642
114 7KE 0.8631
115 FDZ 0.8631
116 MYU 0.8628
117 K5G 0.8628
118 PVP 0.8627
119 3U5 0.8621
120 LU2 0.8621
121 B7U 0.8618
122 KMP 0.8617
123 SU9 0.8607
124 BGK 0.8605
125 APT 0.8604
126 272 0.8604
127 BRY 0.8599
128 DWW 0.8598
129 SJJ 0.8591
130 HWB 0.8590
131 AGI 0.8577
132 MRI 0.8575
133 3TI 0.8574
134 6QJ 0.8567
135 80R 0.8555
136 MT6 0.8546
137 Q92 0.8540
138 TXS 0.8533
139 34L 0.8533
140 F45 0.8531
141 JE7 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4V24; Ligand: GYR; 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: 4v24.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4V24; Ligand: GYR; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4v24.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC 4.36681
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