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Receptor
PDB id Resolution Class Description Source Keywords
3ENV 2 Å EC: 5.3.1.6 SUBSTRATE AND INHIBITOR COMPLEXES OF RIBOSE 5-PHOSPHATE ISOM VIBRIO VULNIFICUS YJ016 VIBRIO VULNIFICUS RIBOSE 5-PHOSPHATE ARABINOSE 5-PHOSPHATE ISOMERASE
Ref.: CRYSTAL STRUCTURES OF SUBSTRATE AND INHIBITOR COMPL RIBOSE 5-PHOSPHATE ISOMERASE A FROM VIBRIO VULNIFIC MOL.CELLS V. 27 99 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ABF A:1269;
B:1269;
Valid;
Valid;
none;
none;
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230.11 C5 H11 O8 P C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ENV 2 Å EC: 5.3.1.6 SUBSTRATE AND INHIBITOR COMPLEXES OF RIBOSE 5-PHOSPHATE ISOM VIBRIO VULNIFICUS YJ016 VIBRIO VULNIFICUS RIBOSE 5-PHOSPHATE ARABINOSE 5-PHOSPHATE ISOMERASE
Ref.: CRYSTAL STRUCTURES OF SUBSTRATE AND INHIBITOR COMPL RIBOSE 5-PHOSPHATE ISOMERASE A FROM VIBRIO VULNIFIC MOL.CELLS V. 27 99 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3ENW - 5RP C5 H11 O8 P C([C@H]([C....
2 3ENV - ABF C5 H11 O8 P C([C@@H]1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1M0S - CIT C6 H8 O7 C(C(=O)O)C....
2 3ENW - 5RP C5 H11 O8 P C([C@H]([C....
3 3ENV - ABF C5 H11 O8 P C([C@@H]1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1UJ6 Ki = 0.89 mM A5P C5 H13 O8 P C([C@H]([C....
2 1UJ5 Ki = 0.89 mM 5RP C5 H11 O8 P C([C@H]([C....
3 1M0S - CIT C6 H8 O7 C(C(=O)O)C....
4 1LK7 - DER C4 H9 O8 P C([C@@H]([....
5 3ENW - 5RP C5 H11 O8 P C([C@H]([C....
6 3ENV - ABF C5 H11 O8 P C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ABF; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 ABF 1 1
2 HSX 1 1
3 RP5 1 1
4 A6P 0.8 0.902439
5 M6P 0.8 0.902439
6 G6P 0.8 0.902439
7 BGP 0.8 0.902439
8 M6D 0.8 0.902439
9 BG6 0.8 0.902439
10 AHG 0.676471 0.880952
11 GLP 0.634146 0.755102
12 4R1 0.634146 0.755102
13 RF5 0.615385 0.883721
14 50A 0.615385 0.883721
15 GRF 0.589744 0.76
16 NNG 0.565217 0.685185
17 16G 0.553191 0.685185
18 4QY 0.553191 0.685185
19 BMX 0.553191 0.685185
20 FDQ 0.547619 0.860465
21 RI2 0.534884 0.95
22 XYT 0.5 0.822222
23 PRP 0.5 0.975
24 G16 0.5 0.860465
25 D6G 0.5 0.860465
26 1FT 0.490909 0.770833
27 N 0.47619 0.860465
28 PPC 0.469388 0.906977
29 T6P 0.469388 0.822222
30 Z6J 0.441176 0.675
31 RIB 0.441176 0.675
32 FUB 0.441176 0.675
33 32O 0.441176 0.675
34 AHR 0.441176 0.675
35 P3M 0.440678 0.822222
36 IRN 0.425926 0.606557
37 FGR 0.410714 0.655172
38 FUB AHR 0.404255 0.690476
39 F6P 0.404255 0.906977
40 TA6 0.404255 0.906977
41 AHR AHR 0.404255 0.690476
42 ALX 0.4 0.880952
43 BNX 0.4 0.880952
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ENV; Ligand: ABF; Similar sites found with APoc: 189
This union binding pocket(no: 1) in the query (biounit: 3env.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 6BOC RIM None
2 6BKL RIM None
3 3BXF FBP 1.2766
4 3BP1 GUN 1.2766
5 3BXF 13P 1.2766
6 3FVQ ATP 1.2766
7 5LW0 AR6 1.2987
8 5OOH 9ZZ 1.45631
9 5OOH NAP 1.45631
10 3M6P BB2 1.5544
11 3ZV6 NAD 1.70213
12 4Z7X 3CX 2.12766
13 1ZEM NAD 2.12766
14 4GKY MAN 2.12766
15 1HKU NAD 2.12766
16 2BKX F6R 2.12766
17 3V0H I3P 2.12766
18 3C3N FMN 2.12766
19 3GDN FAD 2.12766
20 5YFT RI2 2.12766
21 1USF NAP 2.24719
22 1USF FMN 2.24719
23 4KVG GTP 2.38095
24 3NCQ ATP 2.52101
25 4JE7 BB2 2.53807
26 4O0L NDP 2.54545
27 2BD0 NAP 2.55319
28 1N7G NDP 2.55319
29 3EB9 FLC 2.55319
30 2YY7 NAD 2.55319
31 4YNU FAD 2.55319
32 5NUF NAD 2.55319
33 1GEG NAD 2.55319
34 1WS1 BB2 2.5641
35 1VL1 CIT 2.58621
36 2UVO NAG 2.92398
37 2RI1 GLP 2.97872
38 5MB4 NAG 2.97872
39 1NE7 AGP 2.97872
40 3QVP FAD 2.97872
41 1COY FAD 2.97872
42 1KOL NAD 2.97872
43 4B1W ATP 2.97872
44 6F97 FAD 2.97872
45 5O4J 9KH 2.97872
46 5O4J SAH 2.97872
47 3AIA SAM 3.31754
48 4EU7 COA 3.40426
49 4EU7 CIT 3.40426
50 5G4L NDP 3.40426
51 3I7S PYR 3.40426
52 3M6W SAM 3.40426
53 4HXY NDP 3.40426
54 1Y1P NMN AMP PO4 3.40426
55 4DPL NAP 3.40426
56 1WVG APR 3.40426
57 1LLU NAD 3.40426
58 1ZBQ NAD 3.40426
59 3SUD SUE 3.44828
60 1DAK ADP 3.57143
61 1DAK DPU 3.57143
62 3QH2 3NM 3.61991
63 3G5K BB2 3.82514
64 4GK9 MAN BMA MAN MAN MAN 3.82979
65 1GR0 NAD 3.82979
66 1GSA GSH 3.82979
67 5J60 FAD 3.82979
68 2IXE ATP 3.82979
69 2A40 ATP 3.82979
70 2VAP GDP 3.84615
71 2J0W ASP 4.25532
72 6CI9 NAP 4.25532
73 4CNK MEU 4.25532
74 2GDZ NAD 4.25532
75 1VG8 GNP 4.34783
76 2XVF FAD 4.68085
77 5Z75 NAD 4.68085
78 4Z87 5GP 4.68085
79 1SC6 NAD 4.68085
80 1PR9 NAP 4.68085
81 3WBF API 4.68085
82 3WBF NAP 4.68085
83 4HEQ FMN 4.79452
84 5XWV NDP 4.83871
85 5XWV 8H6 4.83871
86 2OKL BB2 4.86486
87 5TWJ SAM 4.93827
88 3RG9 NDP 5.10638
89 1NJR XYL 5.10638
90 5BVA FAD 5.10638
91 2DKN NAI 5.10638
92 2O66 FLC 5.18518
93 4DR9 BB2 5.20833
94 2BGM NAJ 5.53191
95 5UAV TFB 5.53191
96 4GLL NAD 5.53191
97 2C6Q NDP 5.53191
98 5UAV NDP 5.53191
99 3UDG TMP 5.53191
100 5GWT SIN 5.53191
101 3KB6 NAD 5.53191
102 4OOE NDP 5.53191
103 5GWT NAD 5.53191
104 4R1S NAP 5.53191
105 2WPW ACO 5.53191
106 1RLJ FMN 5.7554
107 2C5L GTP 5.78035
108 6GAQ FMN 5.84416
109 4K81 GTP 5.84795
110 5O2T GSP 5.91716
111 1RPN NDP 5.95745
112 3KJS DQ1 5.95745
113 3KJS NAP 5.95745
114 2YYY NAP 5.95745
115 1XG5 NAP 5.95745
116 3I6I NDP 5.95745
117 3GD4 FAD 5.95745
118 1WA5 GTP 5.95745
119 2EW5 Y12 6.07735
120 1S17 GNR 6.11111
121 4TQK NAG 6.38298
122 4UP4 GAL NAG 6.38298
123 1NAA ABL 6.38298
124 2E5V FAD 6.38298
125 1IY8 NAD 6.38298
126 4CQM NAP 6.38298
127 5EJ2 NAD 6.38298
128 2QIE 8CS 6.75676
129 1XKQ NDP 6.80851
130 1JBW TMF 6.80851
131 2GMH FAD 6.80851
132 4D86 ADP 6.80851
133 1WP4 NDP 6.80851
134 1NFQ NAI 6.80851
135 4L50 D8X 7.23404
136 5EZ7 FAD 7.23404
137 2BFR ADP 7.29167
138 4BMO FMN 7.56302
139 4N8I COA 7.65957
140 5FFF NAP 7.65957
141 1APZ ASP 7.80142
142 2D0O ADP 8
143 3IID APR 8.05687
144 4D7E FAD 8.08511
145 2OG2 MLI 8.08511
146 1NVM NAD 8.51064
147 3WO0 ADP 8.51064
148 3WO0 ALA 8.51064
149 3WLE NAD 8.51064
150 1T9D P22 8.51064
151 5A5W GUO 8.51064
152 3NK7 SAM 8.93617
153 2Z3Y F2N 9.3617
154 2X5D PLP 9.3617
155 1PVN MZP 9.78723
156 6GAS FAD 9.78723
157 1UPA TPP 9.78723
158 2IHT TPP 9.78723
159 2IHU TP9 9.78723
160 3G6N MET ALA SER 9.94764
161 1O5Q PYR 10.2128
162 1REO FAD 10.2128
163 3VET TOY 10.6383
164 3VET CP 10.6383
165 3VET ADP 10.6383
166 5W19 9TD 10.6383
167 4A1O JLN 10.6383
168 3WMX THR 11.0638
169 3WMX NAD 11.0638
170 2J5V PCA 11.0638
171 2BME GNP 11.2903
172 1RKX NAD 11.4894
173 2ZXI FAD 11.4894
174 1N62 FAD 11.4894
175 1G27 BB1 11.9048
176 3ORF NAD 11.9149
177 4CBX ATP 12.3404
178 2FXD DR7 13.1313
179 1V8B NAD 13.1915
180 4Y4V DAL 13.617
181 1FS5 TLA 15.3191
182 5A1S FLC 15.7447
183 5B48 TDN 15.7447
184 3F6R FMN 16.2162
185 5Z20 NAI 17.4468
186 2R4J 13P 28.5106
187 2R4J FAD 28.5106
188 1Q1R FAD 28.5106
189 3KEE 30B 34.7826
Pocket No.: 2; Query (leader) PDB : 3ENV; Ligand: ABF; Similar sites found with APoc: 93
This union binding pocket(no: 2) in the query (biounit: 3env.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZZQ TRP None
2 1WPQ 13P 1.70213
3 2Q2V NAD 2.12766
4 5TWB FAD 2.55319
5 2XVE FAD 2.55319
6 2PZM NAD 2.55319
7 2PZM UDP 2.55319
8 1AE1 NAP 2.55319
9 2GCG NDP 2.55319
10 5GSN FAD 2.55319
11 5XFV FMN 2.55319
12 6BT4 KPM 2.9703
13 2ZJ1 ARJ 2.97872
14 2ZJ1 NAD 2.97872
15 3FV1 DYH 2.97872
16 1PZG A3D 2.97872
17 5E4R NAP 2.97872
18 1VM6 NAD 3.07018
19 3HB5 NAP 3.40426
20 5OVL NAP 3.40426
21 5M67 ADE 3.40426
22 5M67 NAD 3.40426
23 5NM7 GLY 3.40426
24 1P0F NAP 3.40426
25 4U7W NDP 3.40426
26 1U7T TDT 3.40426
27 4BQS K2Q 3.40909
28 5J7X FAD 3.82979
29 3AY6 NAI 3.82979
30 3LU1 NAD 3.82979
31 5NA1 FAD 3.82979
32 5N2I NAP 3.87931
33 2RH4 EMO 3.97112
34 4FWE FAD 4.25532
35 3SIG AR6 4.25532
36 1M5B BN1 4.25532
37 1CZA G6P 4.25532
38 2AE2 PTO 4.25532
39 2AE2 NAP 4.25532
40 3ZEI AWH 4.25532
41 2GSD NAD 4.68085
42 4AP3 FAD 5.10638
43 4AP3 NAP 5.10638
44 3RG9 WRA 5.10638
45 4PLT NAI 5.10638
46 5TTJ FAD 5.10638
47 4PLT OXM 5.10638
48 5T2U NAP 5.53191
49 2VVL FAD 5.53191
50 4TXJ THM 5.53191
51 1H82 GZZ 5.95745
52 1H82 FAD 5.95745
53 1DRV A3D 5.95745
54 1NAA 6FA 6.38298
55 1V7C HEY 6.38298
56 2J9D ADP 6.72269
57 4MIG G3F 6.80851
58 3K7M FAD 7.23404
59 1LDN NAD 7.23404
60 3ITJ FAD 7.23404
61 5FFF 5XC 7.65957
62 2WSB NAD 7.65957
63 4E5N NAD 8.08511
64 5Z2L NDP 8.08511
65 3MJY FMN 8.08511
66 3MJY IJZ 8.08511
67 1KEV NDP 8.51064
68 4HSU FAD 8.87097
69 4GUS FAD 8.87097
70 4GUT FAD 8.87097
71 4RJK TPP 8.93617
72 3RJ5 NAD 9.3617
73 3X0V FAD 9.3617
74 1C3M MAN MAN 9.52381
75 3R75 PYR 10.2128
76 1E5Q NDP 10.2128
77 1XVB BHL 10.5882
78 2CUL FAD 10.7759
79 1KEW NAD 12.766
80 1KEW TYD 12.766
81 3WDM ADN 13.1915
82 1E6E FAD 13.2812
83 1H6C NDP 14.0426
84 1H6C SIN 14.0426
85 5U5N NAD 14.4681
86 1H5Q NAP 14.717
87 6F3M NAD 15.3191
88 1LDM NAD 16.5957
89 1SB8 NAD 17.8723
90 1SB8 UD2 17.8723
91 3OND NAD 18.7234
92 3OND ADN 18.7234
93 1GEE NAD 18.7234
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