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Receptor
PDB id Resolution Class Description Source Keywords
1B74 2.3 Å EC: 5.1.1.3 GLUTAMATE RACEMASE FROM AQUIFEX PYROPHILUS AQUIFEX PYROPHILUS RACEMASE ISOMERASE
Ref.: STRUCTURE AND MECHANISM OF GLUTAMATE RACEMASE FROM PYROPHILUS. NAT.STRUCT.BIOL. V. 6 422 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DGN A:538;
 Valid;
 none;
 Ki = 50 mM
146.144 C5 H10 N2 O3 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1B74 2.3 Å EC: 5.1.1.3 GLUTAMATE RACEMASE FROM AQUIFEX PYROPHILUS AQUIFEX PYROPHILUS RACEMASE ISOMERASE
Ref.: STRUCTURE AND MECHANISM OF GLUTAMATE RACEMASE FROM PYROPHILUS. NAT.STRUCT.BIOL. V. 6 422 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1B74 Ki = 50 mM DGN C5 H10 N2 O3 C(CC(=O)N)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1B74 Ki = 50 mM DGN C5 H10 N2 O3 C(CC(=O)N)....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2JFV - FLC C6 H5 O7 C(C(=O)[O-....
2 2JFQ - DGL C5 H9 N O4 C(CC(=O)O)....
3 2DWU - DGL C5 H9 N O4 C(CC(=O)O)....
4 2JFO - DGL C5 H9 N O4 C(CC(=O)O)....
5 2VVT ic50 = 5.8 uM I24 C22 H28 F2 N6 O2 CCCCOc1nc(....
6 2JFP - DGL C5 H9 N O4 C(CC(=O)O)....
7 2OHV Ki = 16 nM NHL C16 H17 N O4 c1ccc2cc(c....
8 1B74 Ki = 50 mM DGN C5 H10 N2 O3 C(CC(=O)N)....
9 1ZUW - DGL C5 H9 N O4 C(CC(=O)O)....
10 2GZM - DGL C5 H9 N O4 C(CC(=O)O)....
11 4B1F - KRH C25 H26 N6 O2 CC(C)CN1c2....
12 2JFY - DGL C5 H9 N O4 C(CC(=O)O)....
13 2JFZ Ki = 5.8 uM 003 C26 H25 N5 O2 CC(C)CN1c2....
14 2W4I ic50 = 0.5 uM VGA C22 H19 N3 O S c1ccc(cc1)....
15 2JFX - DGL C5 H9 N O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DGN; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 GLN 1 1
2 DGN 1 1
3 GGL 0.62963 0.821429
4 GLU 0.62963 0.821429
5 DGL 0.62963 0.821429
6 ONL 0.586207 0.741935
7 HGA 0.53125 0.75
8 DAB 0.518519 0.65625
9 HSE 0.518519 0.6875
10 MEQ 0.515152 0.870968
11 API 0.5 0.793103
12 NVA 0.5 0.666667
13 HCS 0.5 0.645161
14 ASN 0.481481 0.833333
15 UN1 0.46875 0.793103
16 11C 0.46875 0.793103
17 ABA 0.461538 0.62069
18 DBB 0.461538 0.62069
19 ORN 0.451613 0.677419
20 C2N 0.444444 0.6
21 NPI 0.441176 0.766667
22 NLE 0.4375 0.625
23 26P 0.428571 0.71875
24 ASP 0.428571 0.7
25 DAS 0.428571 0.7
26 3GC 0.425 0.794118
27 DLY 0.424242 0.65625
28 DHH 0.411765 0.709677
29 LYS 0.411765 0.636364
30 BGT 0.405405 0.685714
31 2NP 0.405405 0.611111
32 AS2 0.4 0.75
33 3O3 0.4 0.666667
34 ONH 0.4 0.605263
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B74; Ligand: DGN; Similar sites found with APoc: 174
This union binding pocket(no: 1) in the query (biounit: 1b74.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2NX1 PEP 0.787402
2 2NX1 RP5 0.787402
3 1SAZ ACP 1.5748
4 4QJR PIZ 1.63265
5 1JQI FAD 1.9685
6 2WPF WPF 1.9685
7 2WPF FAD 1.9685
8 2BGM NAJ 1.9685
9 6C4M NAP 1.9685
10 4YMH SAH 2.08333
11 5LOG SAH 2.14592
12 1LLU NAD 2.3622
13 4RDH AMP 2.3622
14 4RDI ATP 2.3622
15 5WUW NAP 2.3622
16 4D79 ATP 2.3622
17 5H81 NAP 2.3622
18 5LQ8 GB 2.3622
19 5A04 BGC 2.3622
20 6F3M NAD 2.3622
21 3TLJ SAH 2.3622
22 4R81 FMN 2.42718
23 1V59 FAD 2.75591
24 1GET NAP 2.75591
25 4U03 TLL 2.75591
26 5U8U FAD 2.75591
27 3AY6 NAI 2.75591
28 1GET FAD 2.75591
29 3A28 NAD 2.75591
30 4KRI SAH 2.75591
31 5Q0F 9FA 2.86885
32 3E3U NVC 3.04569
33 5J5Z FAD 3.14961
34 5TOW NAI 3.14961
35 5TOW ADN 3.14961
36 2Q2V NAD 3.14961
37 4WAS NAP 3.14961
38 4WAS COO 3.14961
39 4AUT FAD 3.14961
40 2B8W ALF 5GP 3.14961
41 3VZS NAP 3.14961
42 3GEG NAD 3.23887
43 1T5B FMN 3.48259
44 2Z9C FMN 3.5
45 2Z9C DTC 3.5
46 2GQT FAD 3.54331
47 5VKT NAP 3.54331
48 1J3I NDP 3.54331
49 4LRZ ADP 3.54331
50 5FAH 5VT 3.57143
51 3ZLR X0B 3.79747
52 3KJS DQ1 3.93701
53 1NYT NAP 3.93701
54 3PFD FDA 3.93701
55 5AHS FAD 3.93701
56 5KOK SAH 3.93701
57 1UAY ADN 4.13223
58 3PH4 AOS 4.14201
59 4JWH SAH 4.33071
60 2PT9 2MH 4.33071
61 1FEC FAD 4.33071
62 2I7C AAT 4.33071
63 5KZD RCJ 4.33071
64 3D04 SAK 4.40252
65 4JWF SAH 4.60829
66 3ND6 ATP 4.67836
67 4YRY NAD 4.72441
68 2R0N TGC 4.72441
69 4TQG NDP 4.72441
70 4IMG NGF 4.72441
71 1R27 MGD 4.72441
72 5JCM ISD 4.87805
73 2EV1 OLA 4.95496
74 6AYR BIG 5.04202
75 6FP4 E1T 5.11811
76 6FP4 FAD 5.11811
77 4Q86 AMP 5.11811
78 1GY8 NAD 5.11811
79 4RGQ 13P 5.11811
80 2B4R AES 5.11811
81 2B4R NAD 5.11811
82 2J5V RGP 5.11811
83 4EA7 COA 5.45455
84 4EA7 JB2 5.45455
85 1PJS NAD 5.51181
86 4PYW ACE THR THR ALA ILE NH2 5.51181
87 1AOE GW3 5.72917
88 1AOE NDP 5.72917
89 1UWK NAD 5.90551
90 1UWK URO 5.90551
91 1EGD FAD 5.90551
92 3WBF NAP 5.90551
93 1NLU IVA PHI TYB 5.90551
94 1EP2 FAD 5.90551
95 4X28 FDA 5.90551
96 4C0X FMN 5.91133
97 2Q46 NAP 5.92885
98 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 6
99 3QFA FAD 6.03448
100 1UDY CS8 6.29921
101 4QWT ACD 6.29921
102 4AMV F6R 6.29921
103 3NJ4 NAD 6.66667
104 1NVM NAD 6.66667
105 1XSE NDP 6.69291
106 2Q1W NAD 6.69291
107 1LVL FAD 7.08661
108 3HAZ FAD 7.08661
109 4JE7 BB2 7.1066
110 4N49 SAM 7.47664
111 1F74 NAY 7.48031
112 4ZW3 4S9 7.48031
113 3UMV FAD 7.48031
114 5E9W SAH 7.48031
115 3RG9 WRA 7.5
116 4N65 FMN 7.54717
117 5JVB 2PO 7.85714
118 1BUC FAD 7.87402
119 2E7Z MGD 7.87402
120 1O5O U5P 8.1448
121 3VPD CIT 8.26772
122 1UKW FAD 8.26772
123 4JDR FAD 8.26772
124 4K26 NDP 8.26772
125 1JS3 PLP 142 8.26772
126 4UCI SAM 8.66142
127 2NYA MGD 8.66142
128 2O2C G6Q 8.66142
129 1EJ0 SAM 8.88889
130 3H9E NAD 9.05512
131 3RLF ANP 9.05512
132 3SJH LAR 9.25926
133 3SJH ATP 9.25926
134 1UPF URF 9.375
135 2RAB NAD 9.44882
136 1Y8Q ATP 9.44882
137 1GEE NAD 9.84252
138 4JWJ SAH 9.90099
139 1RP0 AHZ 10.2362
140 1GAD NAD 10.2362
141 3NRZ FAD 10.3659
142 5B4T 3HR 10.6299
143 5B4T NAD 10.6299
144 1KOJ PAN 10.6299
145 1LSS NAD 10.7143
146 4J4H NAI 11.0236
147 2HQM FAD 11.0236
148 2CXS F6P 11.0236
149 4EUE NAI 11.4173
150 2NVK FAD 11.4173
151 4M0R 644 12.9288
152 3GAY P6T 12.9921
153 5O0B 9FE 13.5802
154 3CIF G3H 13.7795
155 3CIF NAD 13.7795
156 4NMC FAD 14.9606
157 4NMC 2OP 14.9606
158 3RMK BML 15.6627
159 5CX6 CDP 15.748
160 4M52 FAD 16.1417
161 4M52 M52 16.1417
162 4P8K FAD 17.3228
163 4P8K 38C 17.3228
164 5A7Y SAH 17.3228
165 3VPB ADP 18.1102
166 2DX7 CIT 21.4912
167 6EMU SAM 21.8274
168 1Z82 NDP 24.4094
169 2WPB ZZI 25.9843
170 1AKV FMN 27.2109
171 4HEQ FMN 30.137
172 4S1B 2BA 30.1802
173 5HRA DAS 31.0638
174 5B19 TLA 33.1897
Pocket No.: 2; Query (leader) PDB : 1B74; Ligand: DGN; 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: 1b74.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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