Receptor
PDB id Resolution Class Description Source Keywords
2GVV 1.73 Å EC: 3.1.8.2 STRUCTURE OF DIISOPROPYL FLUOROPHOSPHATASE (DFPASE) IN COMPL DICYCLOPENTYLPHOSPHOROAMIDATE (DCPPA) LOLIGO VULGARIS BETA-PROPELLER PHOSPHOTRIESTERASE HYDROLASE
Ref.: BINDING OF A DESIGNED SUBSTRATE ANALOGUE TO DIISOPR FLUOROPHOSPHATASE: IMPLICATIONS FOR THE PHOSPHOTRIE MECHANISM. J.AM.CHEM.SOC. V. 128 12750 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:500;
A:501;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
DI9 A:502;
 Valid;
 none;
 Kd = 400 uM
233.244 C10 H20 N O3 P C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GVV 1.73 Å EC: 3.1.8.2 STRUCTURE OF DIISOPROPYL FLUOROPHOSPHATASE (DFPASE) IN COMPL DICYCLOPENTYLPHOSPHOROAMIDATE (DCPPA) LOLIGO VULGARIS BETA-PROPELLER PHOSPHOTRIESTERASE HYDROLASE
Ref.: BINDING OF A DESIGNED SUBSTRATE ANALOGUE TO DIISOPR FLUOROPHOSPHATASE: IMPLICATIONS FOR THE PHOSPHOTRIE MECHANISM. J.AM.CHEM.SOC. V. 128 12750 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GVV Kd = 400 uM DI9 C10 H20 N O3 P C1CCC(C1)O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GVV Kd = 400 uM DI9 C10 H20 N O3 P C1CCC(C1)O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GVV Kd = 400 uM DI9 C10 H20 N O3 P C1CCC(C1)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DI9; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DI9 1 1
2 QMP 0.4 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: DI9; Similar ligands found: 138
No: Ligand Similarity coefficient
1 JF5 0.9269
2 XI7 0.9170
3 HS7 0.9147
4 0QA 0.9110
5 SFY 0.9106
6 0OL 0.9099
7 2OH 0.9076
8 AVA 0.9055
9 OJD 0.9046
10 HSA 0.9041
11 NBB 0.9040
12 D4G 0.9039
13 S46 0.9038
14 YTZ 0.9033
15 BSA 0.9032
16 5F5 0.9018
17 VM1 0.9014
18 2J3 0.9005
19 TPM 0.9001
20 BZQ 0.9001
21 22F 0.8998
22 AVO 0.8997
23 1OH 0.8995
24 BZM 0.8981
25 D1G 0.8980
26 08D 0.8970
27 11X 0.8965
28 GG8 0.8962
29 381 0.8962
30 5LD 0.8956
31 HS6 0.8954
32 6C9 0.8950
33 DED 0.8950
34 6FR 0.8940
35 P93 0.8938
36 6C5 0.8936
37 DY8 0.8935
38 RDV 0.8931
39 M5B 0.8929
40 3VW 0.8928
41 RV1 0.8927
42 CT0 0.8927
43 0OY 0.8926
44 6FG 0.8923
45 IPE 0.8915
46 5DL 0.8914
47 5TO 0.8908
48 NLG 0.8904
49 HCA 0.8904
50 3PO 0.8903
51 7Y3 0.8901
52 U7E 0.8897
53 GGG 0.8882
54 N9M 0.8874
55 0OM 0.8869
56 ASF 0.8867
57 DP4 0.8865
58 EWG 0.8863
59 I58 0.8860
60 PA5 0.8857
61 6C4 0.8850
62 PZX 0.8848
63 PRO GLY 0.8843
64 GVQ 0.8841
65 AEP 0.8839
66 GHQ 0.8837
67 KPV 0.8835
68 JGY 0.8832
69 HRG 0.8830
70 MKN 0.8829
71 536 0.8828
72 BGT 0.8821
73 HLP 0.8820
74 HAR 0.8816
75 EGV 0.8814
76 VJP 0.8810
77 DMA 0.8807
78 LEL 0.8807
79 ALA GLU 0.8804
80 MYT 0.8799
81 1PS 0.8793
82 IPR 0.8792
83 ALA ZGL 0.8789
84 MZM 0.8777
85 KLS 0.8777
86 MGB 0.8776
87 SZA 0.8773
88 JFM 0.8766
89 3KJ 0.8764
90 DA3 0.8760
91 P23 0.8750
92 T03 0.8749
93 AGP 0.8743
94 PHQ ALA 0.8738
95 M75 0.8734
96 GGB 0.8732
97 LHY 0.8730
98 AZM 0.8730
99 H3W 0.8727
100 S8P 0.8726
101 6PG 0.8717
102 5PV 0.8715
103 49P 0.8714
104 DA2 0.8713
105 CW6 0.8712
106 E8U 0.8712
107 A5P 0.8711
108 AXZ 0.8710
109 ALY 0.8702
110 OA1 0.8697
111 DX5 0.8694
112 ALA PHE 0.8685
113 3CX 0.8685
114 F6R 0.8680
115 LXP 0.8672
116 G6Q 0.8665
117 27K 0.8663
118 JP5 0.8661
119 3XH 0.8657
120 PHE ALA 0.8654
121 G01 0.8654
122 5SP 0.8651
123 0UT 0.8647
124 XRS 0.8641
125 PAN 0.8630
126 M6R 0.8622
127 TBL 0.8620
128 CXA 0.8619
129 HDI 0.8619
130 4ZD 0.8608
131 M3L 0.8601
132 FZ3 0.8598
133 GPE 0.8593
134 1HR 0.8585
135 S6P 0.8582
136 0CG 0.8579
137 RES 0.8577
138 SZ7 0.8550
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GVV; Ligand: DI9; 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: 2gvv.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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