Receptor
PDB id Resolution Class Description Source Keywords
6LL8 1.3 Å EC: 3.-.-.- TYPE II INORGANIC PYROPHOSPHATASE (PPASE) FROM THE PSYCHROPH BACTERIUM SHEWANELLA SP. AS-11, MG-PNP FORM SHEWANELLA SP. AS-11 MANGANESE-DEPENDENT INORGANIC PYROPHOSPHATASE METAL BINDING
Ref.: X-RAY CRYSTALLOGRAPHY AND ELECTRON PARAMAGNETIC RES SPECTROSCOPY REVEAL ACTIVE SITE REARRANGEMENT OF COLD-ADAPTED INORGANIC PYROPHOSPHATASE. SCI REP V. 10 4368 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE B:407;
A:408;
 Invalid;
Invalid;
 none;
none;
 submit data
238.305 C8 H18 N2 O4 S C1CN(...
MG B:404;
A:405;
B:405;
A:401;
B:401;
B:402;
B:403;
A:404;
A:402;
 Part of Protein;
Invalid;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
GOL B:409;
A:409;
A:410;
B:408;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
2PN B:406;
 Valid;
 none;
 submit data
176.99 H5 N O6 P2 N(P(=...
CA A:406;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
F B:410;
A:411;
 Valid;
Valid;
 none;
none;
 submit data
18.998 F [F-]
MG 2PN A:403;
 Invalid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6LL8 1.3 Å EC: 3.-.-.- TYPE II INORGANIC PYROPHOSPHATASE (PPASE) FROM THE PSYCHROPH BACTERIUM SHEWANELLA SP. AS-11, MG-PNP FORM SHEWANELLA SP. AS-11 MANGANESE-DEPENDENT INORGANIC PYROPHOSPHATASE METAL BINDING
Ref.: X-RAY CRYSTALLOGRAPHY AND ELECTRON PARAMAGNETIC RES SPECTROSCOPY REVEAL ACTIVE SITE REARRANGEMENT OF COLD-ADAPTED INORGANIC PYROPHOSPHATASE. SCI REP V. 10 4368 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 6LL8 - 2PN H5 N O6 P2 N(P(=O)(O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 6LL8 - 2PN H5 N O6 P2 N(P(=O)(O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6LL8 - 2PN H5 N O6 P2 N(P(=O)(O)....
2 2HAW Kd = 12 uM 2PN H5 N O6 P2 N(P(=O)(O)....
3 2IW4 Kd = 12 uM 2PN H5 N O6 P2 N(P(=O)(O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2PN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2PN 1 1
2 PPK 0.473684 0.9
Ligand no: 2; Ligand: F; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 F 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2PN; Similar ligands found: 181
No: Ligand Similarity coefficient
1 POP 0.9993
2 MDN 0.9982
3 PPV 0.9967
4 PIS 0.9951
5 MPD 0.9597
6 TB6 0.9518
7 S0H 0.9510
8 LLQ 0.9473
9 SAT 0.9429
10 1GP 0.9407
11 PAE 0.9397
12 CP 0.9392
13 FCN 0.9385
14 PCT 0.9378
15 7VD 0.9367
16 OPE 0.9366
17 PEQ 0.9294
18 0V5 0.9294
19 G2H 0.9277
20 ACH 0.9240
21 GG6 0.9235
22 4MV 0.9231
23 PEP 0.9217
24 PGA 0.9209
25 TFS 0.9179
26 PPR 0.9151
27 PAH 0.9146
28 3SL 0.9133
29 DS0 0.9132
30 G3H 0.9119
31 G3P 0.9119
32 13P 0.9113
33 PSE 0.9111
34 MLT 0.9070
35 X1S 0.9069
36 2HE 0.9048
37 2PG 0.9030
38 3PP 0.9019
39 MLA 0.9017
40 A20 0.9009
41 ASP 0.9006
42 LEU 0.9003
43 H95 0.8995
44 1DQ 0.8993
45 LMR 0.8991
46 DCL 0.8991
47 ODV 0.8991
48 3HL 0.8976
49 HX2 0.8967
50 SIN 0.8959
51 FMS 0.8954
52 MLI 0.8954
53 CHT 0.8953
54 3Q7 0.8950
55 DMG 0.8945
56 P22 0.8939
57 FUM 0.8936
58 IVA 0.8930
59 TAU 0.8926
60 911 0.8918
61 SEP 0.8905
62 MAE 0.8904
63 1SH 0.8896
64 TLA 0.8889
65 PRO 0.8888
66 MLM 0.8886
67 UY7 0.8879
68 ASN 0.8879
69 NMG 0.8879
70 COM 0.8874
71 HYP 0.8872
72 3HR 0.8871
73 GLN 0.8870
74 2RH 0.8869
75 DAS 0.8864
76 BAE 0.8863
77 ILE 0.8862
78 CYX 0.8861
79 GP9 0.8860
80 POA 0.8859
81 HDA 0.8857
82 ITN 0.8857
83 VX 0.8857
84 CMS 0.8856
85 PAF 0.8854
86 IHG 0.8853
87 8X3 0.8848
88 TEO 0.8842
89 IQ0 0.8841
90 TFB 0.8841
91 P7I 0.8841
92 SPV 0.8840
93 FLA 0.8839
94 COI 0.8839
95 EFS 0.8836
96 XPO 0.8829
97 9X6 0.8815
98 ICF 0.8807
99 C5J 0.8806
100 SRT 0.8800
101 XLS 0.8797
102 DMV 0.8791
103 ETM 0.8784
104 OAA 0.8782
105 AAE 0.8780
106 AT3 0.8780
107 P2D 0.8776
108 KVV 0.8776
109 CIZ 0.8775
110 KIV 0.8761
111 1DV 0.8760
112 FOA 0.8760
113 HZP 0.8759
114 3PG 0.8757
115 HV2 0.8756
116 PMB 0.8754
117 ALO 0.8754
118 URP 0.8752
119 JYD 0.8752
120 O7U 0.8749
121 CNL 0.8747
122 T2C 0.8746
123 TAR 0.8744
124 THR 0.8740
125 BTL 0.8738
126 3PY 0.8729
127 2CO 0.8725
128 TP5 0.8724
129 IOM 0.8722
130 FJO 0.8720
131 2PC 0.8717
132 VAL 0.8716
133 IPU 0.8714
134 PRS 0.8714
135 FB2 0.8713
136 JBN 0.8712
137 FAC 0.8710
138 DPR 0.8705
139 TMH 0.8702
140 273 0.8700
141 DQY 0.8694
142 HIS 0.8692
143 KPL 0.8691
144 98J 0.8691
145 DGL 0.8685
146 TZC 0.8681
147 I2M 0.8677
148 PYC 0.8676
149 KVP 0.8675
150 RIP 0.8675
151 MRY 0.8674
152 GLU 0.8673
153 GLY ALA 0.8672
154 IZC 0.8669
155 XUL 0.8663
156 AC5 0.8661
157 UYA 0.8660
158 PBE 0.8656
159 HIO 0.8651
160 SKG 0.8646
161 FSG 0.8646
162 ABU 0.8644
163 CRN 0.8642
164 6PC 0.8639
165 ORN 0.8632
166 SS2 0.8631
167 YCP 0.8627
168 EHM 0.8626
169 SMV 0.8624
170 SSN 0.8622
171 HCS 0.8613
172 DTL 0.8600
173 PPF 0.8579
174 7N0 0.8579
175 R67 0.8578
176 9SB 0.8576
177 AKB 0.8552
178 192 0.8550
179 M58 0.8547
180 LER 0.8540
181 3V4 0.8520
Ligand no: 2; Ligand: F; Similar ligands found: 7
No: Ligand Similarity coefficient
1 RU 1.0000
2 AM 1.0000
3 ZCM 1.0000
4 LA 1.0000
5 4PU 1.0000
6 CD 1.0000
7 YB 1.0000
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6LL8; Ligand: F; 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: 6ll8.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6LL8; Ligand: 2PN; 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: 6ll8.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6LL8; Ligand: F; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6ll8.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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