Receptor
PDB id Resolution Class Description Source Keywords
1DQS 1.8 Å EC: 4.2.3.4 CRYSTAL STRUCTURE OF DEHYDROQUINATE SYNTHASE (DHQS) COMPLEXED WITH CARBAPHOSPHONATE, NAD+ AND ZN2+ EMERICELLA NIDULANS SHIKIMATE PATHWAY ENZYME MULTI-STEP ENZYME OXIDOREDUCTASEPHOSPHATE ELIMINATION INTRA MOLECULAR ALDOL CONDENSATION NAD+ BINDING ZN2+ BINDING LYASE CYCLASE AROMATIC AMINO ACID BIOSYNTHESIS
Ref.: STRUCTURE OF DEHYDROQUINATE SYNTHASE REVEALS AN ACTIVE SITE CAPABLE OF MULTISTEP CATALYSIS. NATURE V. 394 299 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:403;
Invalid;
none;
submit data
35.453 Cl [Cl-]
CRB A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
270.174 C8 H15 O8 P C1C(C...
NAD A:400;
B:400;
Valid;
Valid;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
ZN A:402;
B:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DQS 1.8 Å EC: 4.2.3.4 CRYSTAL STRUCTURE OF DEHYDROQUINATE SYNTHASE (DHQS) COMPLEXED WITH CARBAPHOSPHONATE, NAD+ AND ZN2+ EMERICELLA NIDULANS SHIKIMATE PATHWAY ENZYME MULTI-STEP ENZYME OXIDOREDUCTASEPHOSPHATE ELIMINATION INTRA MOLECULAR ALDOL CONDENSATION NAD+ BINDING ZN2+ BINDING LYASE CYCLASE AROMATIC AMINO ACID BIOSYNTHESIS
Ref.: STRUCTURE OF DEHYDROQUINATE SYNTHASE REVEALS AN ACTIVE SITE CAPABLE OF MULTISTEP CATALYSIS. NATURE V. 394 299 1998
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1SG6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1NR5 - CRB C8 H15 O8 P C1C(C(C(CC....
3 1DQS - CRB C8 H15 O8 P C1C(C(C(CC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1SG6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1NR5 - CRB C8 H15 O8 P C1C(C(C(CC....
3 1DQS - CRB C8 H15 O8 P C1C(C(C(CC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1SG6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1NR5 - CRB C8 H15 O8 P C1C(C(C(CC....
3 1DQS - CRB C8 H15 O8 P C1C(C(C(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CRB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CRB 1 1
2 QIC 0.47619 0.692308
Ligand no: 2; Ligand: NAD; Similar ligands found: 196
No: Ligand ECFP6 Tc MDL keys Tc
1 NAD 1 1
2 A3D 0.872727 0.986111
3 NAD IBO 0.845455 0.933333
4 NHD 0.821429 0.972222
5 NAP 0.811966 0.986111
6 NAJ PYZ 0.803419 0.910256
7 NFD 0.791304 0.946667
8 DND 0.765766 0.972603
9 NXX 0.765766 0.972603
10 ZID 0.737705 0.986111
11 NAQ 0.729508 0.934211
12 NAE 0.721311 0.959459
13 NA0 0.712 0.972603
14 TAP 0.704 0.921053
15 AMP NAD 0.696 0.945946
16 NDE 0.689922 0.972603
17 NAJ 0.683333 0.972222
18 NDC 0.679389 0.934211
19 NDO 0.674603 0.958904
20 N01 0.656 0.972222
21 CNA 0.642276 0.972603
22 NBP 0.621212 0.922078
23 8ID 0.609756 0.922078
24 ADP MG 0.579439 0.918919
25 A2D 0.576923 0.958333
26 ADP 0.575472 0.931507
27 NGD 0.574803 0.922078
28 BEF ADP 0.574074 0.894737
29 ADP BEF 0.574074 0.894737
30 BA3 0.566038 0.958333
31 NAD NDT 0.565789 0.755319
32 M33 0.564815 0.918919
33 ADP PO3 0.563636 0.957747
34 B4P 0.560748 0.958333
35 AP5 0.560748 0.958333
36 ATP MG 0.558559 0.918919
37 GAP 0.553571 0.932432
38 CA0 0.550459 0.932432
39 ATP 0.545455 0.931507
40 ACP 0.545455 0.906667
41 NAD TDB 0.544872 0.70297
42 ADP ALF 0.54386 0.883117
43 ALF ADP 0.54386 0.883117
44 APR 0.540541 0.931507
45 AR6 0.540541 0.931507
46 AQP 0.540541 0.931507
47 5FA 0.540541 0.931507
48 ANP MG 0.53913 0.907895
49 ADP VO4 0.53913 0.945205
50 AGS 0.535714 0.883117
51 SAP 0.535714 0.883117
52 AD9 0.535714 0.906667
53 ABM 0.53271 0.905405
54 00A 0.529412 0.921053
55 DLL 0.529412 0.972222
56 ANP 0.526316 0.906667
57 ACQ 0.526316 0.906667
58 NJP 0.526316 0.959459
59 OAD 0.525 0.932432
60 AMP MG 0.523364 0.905405
61 ADX 0.522523 0.839506
62 5AL 0.521739 0.945205
63 A1R 0.521008 0.871795
64 AMP 0.518868 0.930556
65 A 0.518868 0.930556
66 50T 0.517857 0.893333
67 ATF 0.517241 0.894737
68 DAL AMP 0.516949 0.945205
69 3OD 0.516393 0.932432
70 1ZZ 0.516393 0.851852
71 SON 0.513514 0.92
72 PRX 0.513274 0.881579
73 SRP 0.512821 0.92
74 ADP BMA 0.512397 0.932432
75 MYR AMP 0.512195 0.851852
76 NAJ PZO 0.510949 0.909091
77 NMN 0.509434 0.875
78 AMP DBH 0.507937 0.906667
79 A22 0.504202 0.945205
80 FA5 0.504 0.945946
81 ATP A A A 0.504 0.971831
82 NAX 0.496183 0.886076
83 PR8 0.495935 0.8625
84 AMO 0.495868 0.92
85 ADQ 0.495868 0.932432
86 4AD 0.495868 0.933333
87 PAJ 0.495868 0.873418
88 A12 0.495495 0.894737
89 AP2 0.495495 0.894737
90 LA8 ALF 3PG 0.492424 0.873418
91 ALF ADP 3PG 0.492424 0.873418
92 AHZ 0.492308 0.851852
93 YAP 0.492063 0.933333
94 FYA 0.491935 0.918919
95 AHX 0.491803 0.884615
96 TAT 0.487179 0.894737
97 APC 0.486957 0.894737
98 SRA 0.486239 0.881579
99 NAI 0.484848 0.921053
100 GTA 0.484615 0.898734
101 LAD 0.483871 0.873418
102 AU1 0.482456 0.906667
103 AF3 ADP 3PG 0.481203 0.873418
104 LAQ 0.480916 0.851852
105 G3A 0.48062 0.909091
106 PTJ 0.48 0.884615
107 ME8 0.48 0.851852
108 NB8 0.48 0.884615
109 BIS 0.48 0.871795
110 TXA 0.48 0.92
111 139 0.477941 0.886076
112 LPA AMP 0.477273 0.851852
113 AFH 0.476923 0.873418
114 G5P 0.476923 0.909091
115 AR6 AR6 0.476923 0.958333
116 25L 0.47619 0.945205
117 25A 0.47541 0.958333
118 DZD 0.47482 0.897436
119 TXD 0.473684 0.921053
120 TYM 0.470149 0.945946
121 ADV 0.470085 0.894737
122 RBY 0.470085 0.894737
123 4TA 0.467626 0.864198
124 XAH 0.465116 0.851852
125 M24 0.461538 0.886076
126 IOT 0.459854 0.821429
127 T5A 0.456522 0.853659
128 EAD 0.455782 0.886076
129 MAP 0.455285 0.883117
130 BT5 0.453901 0.821429
131 A4P 0.452555 0.833333
132 UP5 0.451852 0.933333
133 PAP 0.445378 0.917808
134 AP0 0.445255 0.884615
135 4TC 0.445255 0.909091
136 YLP 0.444444 0.831325
137 P1H 0.443709 0.864198
138 AOC 0.442478 0.810811
139 Z5A 0.439189 0.833333
140 2A5 0.436975 0.857143
141 G A A A 0.43662 0.909091
142 COD 0.43662 0.802326
143 ADJ 0.435714 0.841463
144 YLC 0.434783 0.851852
145 YLB 0.434783 0.831325
146 ATR 0.433333 0.90411
147 7MD 0.432836 0.851852
148 G5A 0.429752 0.790698
149 PO4 PO4 A A A A PO4 0.429688 0.943662
150 TAD 0.42963 0.873418
151 5AS 0.42735 0.770115
152 BTX 0.426573 0.831325
153 YLA 0.425532 0.831325
154 DSZ 0.425197 0.790698
155 NCN 0.424779 0.805556
156 UPA 0.42446 0.921053
157 VMS 0.424 0.8
158 54H 0.424 0.8
159 N0B 0.422819 0.853659
160 6AD 0.422764 0.85
161 AYB 0.422535 0.821429
162 YLY 0.421769 0.821429
163 TSB 0.420635 0.809524
164 ODP 0.41958 0.922078
165 FB0 0.419355 0.775281
166 A5A 0.419355 0.819277
167 AV2 0.419355 0.855263
168 NNR 0.419048 0.739726
169 LEU LMS 0.418605 0.793103
170 A A A 0.418605 0.918919
171 NMN AMP PO4 0.416667 0.933333
172 SSA 0.416 0.790698
173 P5A 0.415385 0.755556
174 LSS 0.414062 0.772727
175 A2R 0.412698 0.918919
176 52H 0.412698 0.790698
177 5N5 0.411215 0.783784
178 YSA 0.410448 0.811765
179 53H 0.409449 0.790698
180 5CA 0.409449 0.790698
181 ITT 0.408333 0.878378
182 NA7 0.407692 0.894737
183 5CD 0.407407 0.794521
184 0WD 0.406897 0.909091
185 A3P 0.40678 0.930556
186 AVV 0.40625 0.860759
187 ADN 0.40566 0.808219
188 XYA 0.40566 0.808219
189 RAB 0.40566 0.808219
190 FDA 0.405063 0.823529
191 GSU 0.40458 0.790698
192 7MC 0.404255 0.831325
193 NSS 0.403101 0.811765
194 6FA 0.402516 0.853659
195 PPS 0.4 0.817073
196 NVA LMS 0.4 0.793103
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DQS; Ligand: NAD; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 1dqs.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4P53 NAI 1.54e-12 0.79559
2 1JQ5 NAD 4.823e-06 0.53699
3 1VLJ NAP 6.939e-07 0.53445
4 1OJ7 NZQ 1.035e-07 0.52218
5 1OJ7 NZQ 1.384e-07 0.52174
6 1O2D NAP 2.985e-06 0.51919
7 1O2D NAP 3.205e-06 0.51804
8 1D8C GLV 0.002459 0.50727
9 2GRU NAD 3.266e-08 0.49329
10 1P7T PYR 0.004026 0.48399
11 1P7T PYR 0.005365 0.47181
12 1VHD NAP 5.567e-06 0.45877
13 1RRM APR 1.856e-07 0.44911
14 4CU1 H4B 0.01947 0.43454
15 3BY9 SIN 0.02506 0.42688
16 1SZO CAX 0.02505 0.4264
17 4K7O EKZ 0.0249 0.42276
18 3QDY A2G GAL 0.01539 0.42151
19 3WXL ADP 0.0385 0.42019
20 1SZO CAX 0.03205 0.4201
21 1SZO CAX 0.03205 0.4201
22 1SZO CAX 0.03394 0.41867
23 1SZO CAX 0.03394 0.41867
24 1SZO CAX 0.03456 0.41819
25 3QDT A2G GAL 0.01586 0.41747
26 3BF1 PAU 0.02144 0.41702
27 3BF1 PAU 0.02397 0.41453
28 3C8F MT2 0.03869 0.41003
29 2GND MAN 0.04869 0.40893
30 2AR6 NAG MAN 0.02868 0.40716
31 4PQG NAG 0.04735 0.40604
32 2D3S TNR 0.03711 0.4015
33 4GQY AMP 0.04979 0.40137
34 4GQY AMP 0.04979 0.40137
35 3GGF GVD 0.03878 0.40053
36 3GGF GVD 0.03878 0.40053
Pocket No.: 2; Query (leader) PDB : 1DQS; Ligand: CRB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1dqs.bio1) has 78 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 3; Query (leader) PDB : 1DQS; Ligand: CRB; Similar sites found: 15
This union binding pocket(no: 3) in the query (biounit: 1dqs.bio1) has 79 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4P53 NAI 4.016e-11 0.79561
2 1VLJ NAP 7.092e-06 0.53538
3 1JQ5 NAD 4.62e-05 0.53109
4 1O2D NAP 2.911e-05 0.51745
5 1O2D NAP 3.311e-05 0.51514
6 1D8C GLV 0.006607 0.5063
7 3NOJ PYR 0.007014 0.49337
8 3NOJ PYR 0.007014 0.49337
9 1P7T PYR 0.01025 0.48476
10 1P7T PYR 0.01465 0.46873
11 2J5V PCA 0.009271 0.46685
12 3IHB GLU 0.02249 0.44896
13 3IHB GLU 0.0225 0.44773
14 3QDY A2G GAL 0.03217 0.42626
15 3QDT A2G GAL 0.03342 0.42131
Pocket No.: 4; Query (leader) PDB : 1DQS; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1dqs.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
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