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Receptor
PDB id Resolution Class Description Source Keywords
4JP3 1.5 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF TT0495 PROTEIN FROM THERMUS THERMOPHILU THERMUS THERMOPHILUS ROSSMANN FOLD OXIDOREDUCTASE
Ref.: THE FIRST CRYSTAL STRUCTURE OF NAD-DEPENDENT 3-DEHYDRO-2-DEOXY-D-GLUCONATE DEHYDROGENASE FROM TH THERMOPHILUS HB8 ACTA CRYSTALLOGR.,SECT.D V. 70 994 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:301;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JP3 1.5 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF TT0495 PROTEIN FROM THERMUS THERMOPHILU THERMUS THERMOPHILUS ROSSMANN FOLD OXIDOREDUCTASE
Ref.: THE FIRST CRYSTAL STRUCTURE OF NAD-DEPENDENT 3-DEHYDRO-2-DEOXY-D-GLUCONATE DEHYDROGENASE FROM TH THERMOPHILUS HB8 ACTA CRYSTALLOGR.,SECT.D V. 70 994 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 4JP3 - 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 280 families.
1 4JP3 - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1E6W - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1E3S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 3A28 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 3SJU - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1X7H - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1W4Z - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 2RHR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 3RI3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 2RHC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1Q7B Kd = 3.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 1Q7C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
12 1GEG - GLC C6 H12 O6 C([C@@H]1[....
13 4N5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 4QEC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4QED - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3AY6 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3AUU - BGC C6 H12 O6 C([C@@H]1[....
18 3AUT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
19 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
20 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
21 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
22 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
23 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
24 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
25 4NBT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 1IPF - TNE C8 H13 N O CN1[C@H]2C....
27 5OVK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
28 1NFQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
29 6CI9 - F3V C3 H7 N O CC(=O)CN
30 2ZTU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 2ZTM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 1X1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 5O72 Ki = 23 nM 9MH C18 H14 F N3 O3 c1cc(cc2c1....
34 5HS6 - J3Z C18 H22 O2 C[C@]12CC[....
35 5L7W Ki = 11 nM 6QU C18 H11 F2 N O4 c1cc(c(c(c....
36 5O6O Ki = 58 nM 9MB C17 H11 F2 N O3 c1cc(c(c(c....
37 5ICM - GLC C6 H12 O6 C([C@@H]1[....
38 5O7C Ki = 9 nM 9N2 C17 H9 F N2 O2 c1cc(cc2c1....
39 5JS6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 5JSF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 4JP3 - CIT C6 H8 O7 C(C(=O)O)C....
42 4NBW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 2Q2Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 1DOH Ki = 2.4 nM NID C9 H5 N O3 c1cc2c(c(c....
45 4ITU - 1HS C5 H12 O4 S2 C[C@@H](CS....
46 4RF2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 1GCO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
48 1G6K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
49 1GEE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 5EPO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
51 4URE - 1PS C8 H11 N O3 S c1cc[n+](c....
52 4URF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
54 5OJI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
55 4FN4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 5WUW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
57 2EWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 2B4Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
59 6F9Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 3AI2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 1IY8 Ki = 23.8 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 4CR7 - MAN C6 H12 O6 C([C@@H]1[....
63 5ITV - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
64 1FMC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
65 1AHH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 5B4V - DXX C4 H6 O4 CC(C(=O)O)....
67 5B4U - MLA C3 H4 O4 C(C(=O)O)C....
68 5FF9 ic50 = 5230 uM AEF C8 H11 N O c1cc(ccc1C....
69 5FFF ic50 = 425 uM 5XC C8 H6 O3 c1cc2c(cc1....
70 5THQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
71 1AE1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
72 1PR9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
73 1WNT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 2BGM - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
75 2GDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
76 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
77 3QWI ic50 = 2.8 uM CUE C15 H8 O5 c1cc2c(cc1....
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 : 4JP3; Ligand: CIT; Similar sites found with APoc: 180
This union binding pocket(no: 1) in the query (biounit: 4jp3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3JRS A8S None
2 4Z87 5GP 1.25523
3 2C5A GDC 1.67364
4 2C5A NAD 1.67364
5 3G9E RO7 1.67364
6 3B1M KRC 1.67364
7 2P4Y C03 1.67364
8 5A0R ACE GLU VAL ASN PRO 2.0202
9 1M5B BN1 2.09205
10 5YJS SAL 2.09205
11 4BG4 ARG 2.09205
12 1TLL NAP 2.09205
13 4QYS PLP SEP 2.09205
14 4ZUL UN1 2.51046
15 6F68 4EU 2.51046
16 6F68 GSH 2.51046
17 4IXH IMP 2.51046
18 5ZEC NAP 2.51046
19 2A1X AKG 2.51046
20 5JBE GLC GLC GLC GLC GLC 2.51046
21 5UR6 8KM 2.76243
22 5TWB FAD 2.92887
23 1FUI FOC 2.92887
24 2ZRU FMN 2.92887
25 2EB5 OXL 2.92887
26 1U1F 183 3.34728
27 5V8E CIT 3.34728
28 1Y7P RIP 3.58744
29 4NJH 2K8 3.76569
30 4NJH SAM 3.76569
31 1H82 GZZ 3.76569
32 1H82 FAD 3.76569
33 1OC2 TDX 3.76569
34 1OC2 NAD 3.76569
35 4V1T ADP 3.76569
36 2E7Z MGD 3.76569
37 5K8P 6R8 3.76569
38 1KPH 10A 3.76569
39 5OOH 9ZZ 3.8835
40 5OOH NAP 3.8835
41 3KLL MAL 4.1841
42 1SW1 PBE 4.1841
43 2E0N SAH 4.1841
44 5C9P FUC 4.1841
45 1HYH NAD 4.1841
46 4BWL MN9 4.60251
47 3PPQ CHT 4.60251
48 4C0R GDS 4.60251
49 4MSG 2C6 4.60829
50 5K4W THR 5.02092
51 5K4W NAI 5.02092
52 5MLR NAP 5.02092
53 5MLR GRQ 5.02092
54 4U7W NDP 5.02092
55 5WGR PM7 5.02092
56 5A0U CHT 5.02092
57 3VC1 GST 5.12821
58 1OAA OAA 5.43933
59 5DF1 58X 5.43933
60 5DF1 NAP 5.43933
61 1I2B NAD 5.43933
62 1I2B UPG 5.43933
63 1I2B USQ 5.43933
64 1E7S NAP 5.43933
65 1KEW TYD 5.43933
66 1KEW NAD 5.43933
67 5E58 CPZ 5.43933
68 6EL3 NAP 5.43933
69 5XWV 8H6 5.44355
70 5XWV NDP 5.44355
71 3A4V NAD 5.85774
72 3A4V PYR 5.85774
73 1Z45 UPG 5.85774
74 1UDB UFG 6.27615
75 1UDB NAD 6.27615
76 2GUC MAN 6.55738
77 6ADI 9UO 6.69456
78 3BRN SRO 7.00637
79 5Y1G AKB 7.11297
80 4PIV 2W4 7.11297
81 5EHZ 5NZ 7.11297
82 4PIV NDP 7.11297
83 5Y1G NAD 7.11297
84 2AXR ABL 7.11297
85 4RQL SNE 7.11297
86 3NKS FAD 7.53138
87 4WAS COO 7.53138
88 4WAS NAP 7.53138
89 2YN4 39J 7.62712
90 1V35 NAI 7.94979
91 4G5H NAP 7.94979
92 4G5H UD7 7.94979
93 4HXY ACA 7.94979
94 3THR C2F 7.94979
95 2C29 DQH 8.3682
96 2C29 NAP 8.3682
97 1SB8 UD2 8.3682
98 1SB8 NAD 8.3682
99 4PVD NDP 8.3682
100 2FR1 NDP 8.78661
101 1ZPD DPX 8.78661
102 5BU2 AMP 8.78661
103 1EK6 UPG 9.62343
104 1EK6 NAI 9.62343
105 4LA7 A1O 9.84456
106 5BJX NAD 10.0418
107 1QPB TPP 10.4603
108 5LY1 PPI 10.8787
109 5L4S 6KX 11.2971
110 5L4S NAP 11.2971
111 3O26 NDP 11.2971
112 3LU1 UD2 11.2971
113 2VN9 GVD 11.7155
114 3RJ5 NAD 12.1339
115 2YY7 NAD 12.1339
116 4J7U NAP 12.9707
117 4J7U YTZ 12.9707
118 1Z6Z NAP 12.9707
119 1R6D DAU 12.9707
120 4AF0 IMP 14.6444
121 1FL2 FAD 15.0628
122 4ZRN UPG 16.7364
123 2GN4 UD1 17.5732
124 1OX5 1PR 17.5732
125 1WMA AB3 18.8285
126 1WMA NDP 18.8285
127 4OHU NAD 19.6653
128 4OHU 2TK 19.6653
129 1QG6 NAD 19.6653
130 1QG6 TCL 19.6653
131 4D42 NAP 20.0837
132 4D42 W0I 20.0837
133 2DKN NAI 21.7573
134 1EQ2 NAP 22.5941
135 5I7S NAD 24.2678
136 5I7S E9P 24.2678
137 1N7G GDR 26.3598
138 1N7G NDP 26.3598
139 1NNU TCT 26.6667
140 1NNU NAD 26.6667
141 2BD0 BIO 33.8912
142 1XSE NDP 35.1464
143 3CH6 311 36.4017
144 3CH6 NAP 36.4017
145 3OJF IMJ 36.4017
146 3OJF NDP 36.4017
147 4O1M NAD 36.4017
148 4Q9N NAI 36.4017
149 3WXB NDP 36.8201
150 4K26 SFF 38.0753
151 4K26 NDP 38.0753
152 3HB5 E2B 39.3305
153 3HB5 NAP 39.3305
154 1A27 NAP 39.3305
155 1ZMT RNO 41.4226
156 4IXW IXW 41.841
157 2PD4 NAD 42.2594
158 2PD4 DCN 42.2594
159 3AFN NAP 44.3515
160 3OID TCL 45.1883
161 3OID NDP 45.1883
162 2Q2V NAD 45.6067
163 3ICC NAP 46.0251
164 4FC7 NAP 46.4435
165 4FC7 COA 46.4435
166 1XHL NDP 46.4435
167 1XHL TNE 46.4435
168 2VZ0 NAP 47.2803
169 2VZ0 D64 47.2803
170 1U7T TDT 48.1172
171 3ZV6 4HB 48.1172
172 3ZV6 NAD 48.1172
173 3H4V NAP 48.1172
174 3H4V DVP 48.1172
175 1U7T NAD 48.1172
176 1XKQ NDP 48.5356
177 3AI3 SOL 48.954
178 1E3W NAD 48.954
179 5OVL NAP 48.954
180 2WYV NAD 48.954
Pocket No.: 2; Query (leader) PDB : 4JP3; Ligand: CIT; 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: 4jp3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4JP3; Ligand: CIT; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 4jp3.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2C6Q IMP 2.09205
2 1PZG A3D 3.34728
3 2BD0 NAP 33.8912
Pocket No.: 4; Query (leader) PDB : 4JP3; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4jp3.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4JP3; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4jp3.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4JP3; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4jp3.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4JP3; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4jp3.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4JP3; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4jp3.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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