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Receptor
PDB id Resolution Class Description Source Keywords
1WDI 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF TT0907 FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF TT0907 FROM THERMUS THERMOPHILUS HB8 TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:1322;
Valid;
none;
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192.124 C6 H8 O7 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WDI 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF TT0907 FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF TT0907 FROM THERMUS THERMOPHILUS HB8 TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 1WDI - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 1WDI - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 1WDI - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WDI; Ligand: CIT; Similar sites found with APoc: 158
This union binding pocket(no: 1) in the query (biounit: 1wdi.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5N2I NAP 1.2931
2 4ZCW 4NG 1.44928
3 5HXI FAD 1.44928
4 5HXI 5HN 1.44928
5 1UP7 NAD 1.44928
6 3SLS 77D 1.97368
7 5AE2 FYC 2.02899
8 5AE2 FAD 2.02899
9 3CV3 UDP 2.02899
10 2D1S SLU 2.02899
11 5C9P FUC 2.09974
12 3CTY FAD 2.19436
13 3RO7 TDR 2.26415
14 6F5W KG1 2.31884
15 2RGO FAD 2.31884
16 2R4J 13P 2.31884
17 2R4J FAD 2.31884
18 4USR FAD 2.31884
19 5ZBC FAD 2.31884
20 3OIX FMN 2.31884
21 3GRU AMP 2.37288
22 4GLL NAD 2.37389
23 4LRZ ADP 2.51572
24 2BJK NAD 2.6087
25 5TUK FAD 2.6087
26 3ITJ FAD 2.66272
27 4L8V NAP 2.67062
28 4R74 F6P 2.80374
29 1LTH NAD 2.82132
30 3O84 HTJ 2.89855
31 3FUU ADN 2.95203
32 5FB3 NDP 2.95858
33 6CEP NAD 2.99401
34 1F6B GDP 3.0303
35 1N62 FAD 3.125
36 2BUP ADP 3.18841
37 2BUP ATP 3.18841
38 4UP4 GAL NAG 3.18841
39 3KO8 NAD 3.20513
40 2FZH DH1 3.39806
41 2VAP GDP 3.47826
42 2WME NAP 3.47826
43 5YAP 8S0 3.47826
44 5YAP NAI 3.47826
45 1SVK ALF GDP 3.47826
46 5AHO TLA 3.57143
47 2GMH FAD 3.76812
48 2XVE FAD 3.76812
49 4GYS MLI 3.76812
50 1BXG NAD 3.76812
51 6C90 ADP 3.76812
52 4ZRN NAD 3.84615
53 1N46 PFA 3.87597
54 1H74 ADP 4.05405
55 5NMX FAD 4.05797
56 6GNC FAD 4.08163
57 5EXW 7DT 4.34783
58 3LU1 NAD 4.34783
59 4USQ FAD 4.34783
60 4YWV SSN 4.34783
61 3LAD FAD 4.63768
62 5BRT FAD 4.63768
63 5BRT CH9 4.63768
64 1BVY FMN 4.71204
65 4ISS TAR 4.92754
66 5JE8 NAD 4.96689
67 4M7V RAR 5.14286
68 4M7V NAP 5.14286
69 2DKH FAD 5.21739
70 5G09 6DF 5.21739
71 1JAC AMG 5.26316
72 1M26 GAL A2G 5.26316
73 1UGW GAL 5.26316
74 1UGY GLA GLC 5.26316
75 3IX9 NDP 5.26316
76 2X6T NAP 5.50725
77 6CI9 NAP 5.79151
78 4P8K FAD 5.7971
79 4P8K 38C 5.7971
80 2VHW NAI 5.7971
81 1EBG PAH 5.7971
82 3RG9 WRA 5.83333
83 3RG9 NDP 5.83333
84 2A92 NAI 5.919
85 3OFK SAH 6.01852
86 6F3M NAD 6.08696
87 2QA1 FAD 6.08696
88 1EQ2 NAP 6.12903
89 1O97 FAD 6.25
90 1O97 AMP 6.25
91 4AUT FAD 6.37681
92 1O94 ADP 6.37681
93 4CP8 MLI 6.37681
94 1DJN ADP 6.37681
95 4ZFL 4NK 6.83761
96 5ZZ6 NAD 7.21154
97 1JG3 ADN 7.23404
98 5GZ6 7C3 7.36196
99 5GZ6 NDP 7.36196
100 3WQT ANP 7.82609
101 4CBU ATP 7.87402
102 4CBX ATP 7.87402
103 3IA4 NDP 8.02469
104 2W9S NDP 8.07453
105 5H20 GLC 8.10811
106 3AD8 NAD 8.37438
107 5WM2 AMP 8.4058
108 5WM2 SAL 8.4058
109 5J60 FAD 8.4375
110 3OJF IMJ 8.56031
111 3OJF NDP 8.56031
112 2HJR APR 8.84146
113 2V51 ATP 9.27536
114 4DP3 MMV 9.27536
115 1KXP ATP 9.27536
116 2FXU ATP 9.27536
117 2A40 ATP 9.27536
118 4H03 ATP 9.27536
119 4H03 LAR 9.27536
120 5YPU ATP 9.27536
121 4PKG ATP 9.27536
122 4B1W ATP 9.27536
123 3MN6 ATP 9.27536
124 5YEE ATP 9.27536
125 3SJH ATP 9.27536
126 2A42 ATP 9.27536
127 3MN9 ATP 9.27536
128 4PL8 ATP 9.27536
129 4B1V LAB 9.27536
130 4B1V ATP 9.27536
131 5ZZB ATP 9.27536
132 3SJH LAR 9.27536
133 3U9Z ADP 9.27536
134 1YAG ATP 9.56522
135 1GUZ NAD 9.67742
136 1J3I NDP 9.7561
137 5GSN FAD 9.85507
138 4CQM NAP 9.96169
139 3FV1 DYH 10.1562
140 1MDB AMP DBH 10.7246
141 2R75 01G 10.9467
142 2I7C AAT 10.9541
143 2BL9 CP6 11.3445
144 2PAV ATP 12.2302
145 1FFU FAD 12.2699
146 4B1X ATP 12.5
147 2O07 SPD 12.5
148 2O07 MTA 12.5
149 2A3Z ATP 13.7931
150 2Q97 ATP 13.9535
151 4PKI ATP 15.1235
152 3MN7 ATP 15.3061
153 1T90 NAD 15.942
154 5ODQ FAD 17.9348
155 3MN5 ATP 21.0526
156 4EFH ADP 22.7273
157 3HRD FAD 23.125
158 2PBD ATP 27.907
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