Receptor
PDB id Resolution Class Description Source Keywords
4TNB 2.11 Å EC: 2.7.11.16 CRYSTAL STRUCTURE OF G PROTEIN-COUPLED RECEPTOR KINASE 5 IN WITH SANGIVAMYCIN HOMO SAPIENS GRK5-SANGIVAMYCIN COMPLEX GPCR KINASE KINASE INHIBITOR SPROTEIN
Ref.: ATOMIC STRUCTURE OF G PROTEIN-COUPLED RECEPTOR KINA (GRK5) REVEALS DISTINCT STRUCTURAL FEATURES NOVEL F J.BIOL.CHEM. 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SGV A:601;
 Valid;
 none;
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309.278 C12 H15 N5 O5 c1c(c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WNK 2.42 Å EC: 2.7.11.16 CRYSTAL STRUCTURE OF BOVINE G PROTEIN COUPLED-RECEPTOR KINAS COMPLEX WITH CCG215022 BOS TAURUS G PROTEIN-COUPLED RECEPTOR KINASE 5 HYDROLASE PHOSPHORYLATCARDIOVASCULAR DISEASE LIGASE
Ref.: CRYSTAL STRUCTURE OF G PROTEIN-COUPLED RECEPTOR KIN COMPLEX WITH A RATIONALLY DESIGNED INHIBITOR. J.BIOL.CHEM. V. 290 20649 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4TNB - SGV C12 H15 N5 O5 c1c(c2c(nc....
2 4TND - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 4WNK ic50 = 0.38 uM 453 C26 H22 F N7 O3 CC1=C([C@@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4TNB - SGV C12 H15 N5 O5 c1c(c2c(nc....
2 4TND - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 4WNK ic50 = 0.38 uM 453 C26 H22 F N7 O3 CC1=C([C@@....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4PNI ic50 = 0.125 uM KQQ C27 H32 N8 O3 S CC1(CCN(c2....
2 3C4Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4L9I Kd = 13 uM 8PR C19 H20 F N O3 c1cc(ccc1[....
4 4TNB - SGV C12 H15 N5 O5 c1c(c2c(nc....
5 4TND - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
6 4WNK ic50 = 0.38 uM 453 C26 H22 F N7 O3 CC1=C([C@@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SGV; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 SGV 1 1
2 5ID 0.59375 0.923077
3 EKH 0.59375 0.923077
4 EKK 0.584615 0.923077
5 FTU 0.584615 0.923077
6 TO1 0.575758 0.952381
7 HO4 0.567164 0.952381
8 MZR 0.441176 0.859375
9 XYA 0.428571 0.967742
10 ADN 0.428571 0.967742
11 TBN 0.428571 0.983607
12 RAB 0.428571 0.967742
13 ZJB 0.425 0.857143
14 AD3 0.4 0.967742
Similar Ligands (3D)
Ligand no: 1; Ligand: SGV; Similar ligands found: 137
No: Ligand Similarity coefficient
1 7CI 0.9744
2 MG7 0.9479
3 RPP 0.9439
4 5I5 0.9371
5 LM7 0.9184
6 GMP 0.9121
7 UX0 0.9118
8 25V 0.9109
9 Q9G 0.9060
10 NOS 0.9055
11 RB1 0.9042
12 581 0.8985
13 RFZ 0.8980
14 XZ8 0.8974
15 GNG 0.8967
16 ABJ 0.8955
17 5FD 0.8940
18 9DI 0.8939
19 AB3 0.8921
20 5N5 0.8911
21 P9I 0.8906
22 A 0.8905
23 MTA 0.8899
24 IMG 0.8897
25 BZC 0.8889
26 CFE 0.8885
27 Z16 0.8885
28 FMC 0.8884
29 ER6 0.8882
30 5AD 0.8874
31 5CD 0.8873
32 5E4 0.8870
33 NWW 0.8869
34 1DA 0.8869
35 A4D 0.8868
36 26A 0.8868
37 DBM 0.8865
38 8OX 0.8852
39 3D1 0.8849
40 2FA 0.8846
41 5P7 0.8841
42 MDR 0.8840
43 1TD 0.8837
44 4P8 0.8833
45 D1M 0.8832
46 PUR 0.8822
47 145 0.8822
48 Z2T 0.8817
49 K10 0.8817
50 6GR 0.8817
51 B2L 0.8816
52 7GP 0.8813
53 GA2 0.8808
54 PRH 0.8807
55 Y3J 0.8803
56 CJZ 0.8802
57 GPU 0.8802
58 GPQ 0.8800
59 3BH 0.8800
60 HPR 0.8800
61 MTP 0.8798
62 4UO 0.8786
63 6MD 0.8785
64 7M5 0.8785
65 ARJ 0.8783
66 NOC 0.8783
67 IMH 0.8770
68 THM 0.8768
69 5NB 0.8764
70 UA2 0.8764
71 GPK 0.8761
72 VAR 0.8760
73 3DT 0.8757
74 Z15 0.8753
75 Z57 0.8752
76 EXX 0.8750
77 8HG 0.8746
78 XTS 0.8745
79 7A9 0.8744
80 L3L 0.8734
81 TLF 0.8728
82 IMV 0.8727
83 3AD 0.8725
84 ZYV 0.8725
85 6GP 0.8719
86 6J3 0.8714
87 PP1 0.8709
88 YM6 0.8708
89 NNR 0.8707
90 F01 0.8706
91 ID8 0.8703
92 13A 0.8699
93 PP2 0.8698
94 5DN 0.8690
95 8HH 0.8689
96 CL9 0.8677
97 9T6 0.8676
98 2LX 0.8672
99 5E1 0.8671
100 3WJ 0.8671
101 BGC OXZ 0.8664
102 5NN 0.8660
103 5F1 0.8654
104 5BT 0.8649
105 0DN 0.8644
106 UO1 0.8644
107 NTF 0.8642
108 78P 0.8642
109 5P3 0.8641
110 9MR 0.8640
111 DCF 0.8637
112 6BD 0.8637
113 KMP 0.8630
114 NYJ 0.8626
115 B2X 0.8623
116 IMQ 0.8618
117 AFX 0.8617
118 5UD 0.8616
119 T62 0.8612
120 IFM BGC 0.8611
121 FHI 0.8601
122 IMK 0.8598
123 AVX 0.8581
124 MCF 0.8579
125 NAR 0.8573
126 KOM 0.8569
127 A7M 0.8566
128 YK9 0.8551
129 3WO 0.8550
130 3WN 0.8550
131 57D 0.8547
132 BIE 0.8547
133 7D7 0.8544
134 3RQ 0.8538
135 YJX 0.8529
136 25O 0.8524
137 I0D 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WNK; Ligand: 453; Similar sites found with APoc: 18
This union binding pocket(no: 1) in the query (biounit: 4wnk.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1Q8Y ADP 14.2091
2 4UX9 ANP 27.4725
3 6I2P ACP 33.2143
4 3M2W L8I 37.4582
5 2YAB AMP 39.8892
6 2YAB AMP 39.8892
7 2VZ6 FEF 39.9361
8 6QF4 ADP 41.5902
9 5LXM ADP 41.6961
10 2VN9 GVD 41.8605
11 7JNT VFA 42.1053
12 7JNT VFA 42.1053
13 5JZJ AN2 43.771
14 6C0T EE4 44.6686
15 4FG8 ATP 45.3968
16 5UKL SIX 45.485
17 5IZF 6J9 AZ1 DAR ACA DAR NH2 48.433
18 6U7C Q1Y 49.1639
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