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Receptor
PDB id Resolution Class Description Source Keywords
1LBF 2.05 Å EC: 4.1.1.48 CRYSTAL STRUCTURE OF INDOLE-3-GLYCEROL PHOSPHATE SYNTASE (IGPS)WITH REDUCED 1-(O-CABOXYPHENYLAMINO)-1-DEOXYRIBULOSE 5 -PHOSPHATE (RCDRP) SULFOLOBUS SOLFATARICUS PROTEIN LIGAND COMPLEX BETA BARREL TRYPTOPHAN BIOSYNTHESIS SUBSTRATE ANALOGUE COMPLEX LYASE
Ref.: THE CATALYTIC MECHANISM OF INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE: CRYSTAL STRUCTURES OF COMPLEXES OF THE ENZYME FROM SULFOLOBUS SOLFATARICUS WITH SUBSTRATE ANALOGUE, SUBSTRATE, AND PRODUCT. J.MOL.BIOL. V. 319 757 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
137 A:300;
Valid;
none;
Kd = 0.014 uM
351.246 C12 H18 N O9 P c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LBF 2.05 Å EC: 4.1.1.48 CRYSTAL STRUCTURE OF INDOLE-3-GLYCEROL PHOSPHATE SYNTASE (IGPS)WITH REDUCED 1-(O-CABOXYPHENYLAMINO)-1-DEOXYRIBULOSE 5 -PHOSPHATE (RCDRP) SULFOLOBUS SOLFATARICUS PROTEIN LIGAND COMPLEX BETA BARREL TRYPTOPHAN BIOSYNTHESIS SUBSTRATE ANALOGUE COMPLEX LYASE
Ref.: THE CATALYTIC MECHANISM OF INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE: CRYSTAL STRUCTURES OF COMPLEXES OF THE ENZYME FROM SULFOLOBUS SOLFATARICUS WITH SUBSTRATE ANALOGUE, SUBSTRATE, AND PRODUCT. J.MOL.BIOL. V. 319 757 2002
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3UZ5 - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
2 3UXD - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
3 3UZJ - 0CT C6 H5 N3 c1ccc2c(c1....
4 1LBL Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
5 1LBF Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
6 1A53 - IGP C11 H14 N O6 P c1ccc2c(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UZ5 - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
2 3UXD - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
3 3UZJ - 0CT C6 H5 N3 c1ccc2c(c1....
4 1LBL Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
5 1LBF Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
6 1A53 - IGP C11 H14 N O6 P c1ccc2c(c1....
7 3NZ1 - 3NY C6 H4 N4 O2 c1cc2c(cc1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UZ5 - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
2 3UXD - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
3 3UZJ - 0CT C6 H5 N3 c1ccc2c(c1....
4 1LBL Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
5 1LBF Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
6 1A53 - IGP C11 H14 N O6 P c1ccc2c(c1....
7 3NZ1 - 3NY C6 H4 N4 O2 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 137; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 137 1 1
2 0VR 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LBF; Ligand: 137; Similar sites found with APoc: 223
This union binding pocket(no: 1) in the query (biounit: 1lbf.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1Q6O LG6 None
2 3TL1 JRO None
3 3EJW PAV None
4 1VC9 ATP None
5 4JNJ BTN None
6 1POC GEL None
7 2VGD XYP XYP 1.37615
8 1C1L GAL BGC 1.45985
9 2HRL SIA GAL SIA BGC NGA CEQ 1.5748
10 4HIA FMN 1.70455
11 4HKP 16B 2.02429
12 2QCD U5P 2.02429
13 4QNW FMN 2.02429
14 3MI2 PFU 2.02429
15 5T9C G3P 2.02429
16 1Z44 FMN 2.02429
17 5AYE BMA BMA 2.02429
18 4HKP TKW 2.02429
19 5YW5 ADE 2.23464
20 3AIH BMA MAN MAN 2.41935
21 3VKC FPQ 2.42915
22 5LY1 PPI 2.42915
23 5K1F IMP 2.42915
24 4XJ7 ADN 2.42915
25 4I9A NCN 2.42915
26 4L9Z OXL 2.42915
27 5WHU SIA GAL GLC 2.68456
28 1QKQ MAN 2.8169
29 2RJH DCS 2.83401
30 2QUN FUD 2.83401
31 2VD9 EPC 2.83401
32 2HIM ASN 2.83401
33 2VD9 IN5 2.83401
34 1DE6 RNS 2.83401
35 1SGJ OAA 2.83401
36 1DBT U5P 2.92887
37 5DEQ ARA 3.07018
38 2OEM 1AE 3.23887
39 5AHM IMP 3.23887
40 2B7N NTM 3.23887
41 5JDA AMP 3.23887
42 5IKI A9H 3.23887
43 5KBF CMP 3.23887
44 3RS8 ALA TRP LEU PHE GLU ALA 3.23887
45 2XIB DFU 3.23887
46 1VFS DCS 3.36788
47 5CSS G3P 3.53982
48 6FOF LAT 3.57143
49 2YPI PGA 3.64372
50 1VBR XYS XYP 3.64372
51 4D4U FUC NDG GAL FUC 3.64372
52 4UCF GLA 3.64372
53 4CW5 FMN 3.64372
54 1D6H COA 3.64372
55 4D52 GIV 3.64372
56 4D52 GXL 3.64372
57 5DMM HCS 3.64372
58 1O5Q PYR 3.64372
59 5MOB A8S 3.87931
60 5NFB 8VT 3.97727
61 4NAE 1GP 4
62 3H22 B53 4.04858
63 1SW0 PGA 4.04858
64 1DQX BMP 4.04858
65 4UDG NDG 4.04858
66 3CXO 1N5 4.04858
67 6BVE PGA 4.08163
68 4JH6 FCN 4.34783
69 1DTL BEP 4.34783
70 1QDS PGA 4.45344
71 1TRD PGH 4.45344
72 4RF7 ARG 4.45344
73 3DX5 DHB 4.45344
74 2FFC U5P 4.45344
75 1X1Z BMP 4.45344
76 2ZUV NDG 4.45344
77 4O12 2QG 4.45344
78 3T4L ZEA 4.45344
79 3QTP 2PG 4.45344
80 1NIU DCS 4.45344
81 5XSS XYP 4.45344
82 6E1Q CFA 4.45344
83 3N9R TD3 4.45344
84 2Y88 2ER 4.5082
85 1L5Y BEF 4.51613
86 1UNQ 4IP 4.8
87 1LOR BMP 4.82456
88 4YMZ 13P 4.8583
89 3T7V MD0 4.8583
90 3REU ATP 4.8583
91 5F7J ADE 4.8583
92 2C6Q NDP 4.8583
93 2C6Q IMP 4.8583
94 1UZ4 IFL 4.8583
95 4LAM 5CU 4.8583
96 2ET1 GLV 4.97512
97 2ZFZ ARG 5.06329
98 1GPM AMP 5.26316
99 4JLS 3ZE 5.26316
100 4N2R AHR 5.26316
101 2BHZ MAL 5.26316
102 5CDH TLA 5.26316
103 3WQD PLP 999 5.26316
104 5KWY C3S 5.26316
105 3FHQ BMA NGT MAN MAN 5.26316
106 1M6P M6P 5.26316
107 4N2R FUB 5.26316
108 1EIX BMQ 5.30612
109 3P7G MAN 5.47945
110 3B0P FMN 5.66802
111 1QPR PPC 5.66802
112 1OX5 1PR 5.66802
113 5WP4 PC 5.66802
114 5N9Z CAP 5.66802
115 2WPB ZZI 5.66802
116 4OCV NDG 5.66802
117 3AVR OGA 5.66802
118 3QDK QDK 5.66802
119 6FA4 D1W 5.78035
120 4AVV CD 5.88235
121 4AVV GHE 5.88235
122 2HJ4 PNZ 5.92593
123 1CX9 NHP 5.97015
124 2PR5 FMN 6.06061
125 3UWV 2PG 6.07287
126 2PNZ 5GP 6.07287
127 1TMX BEZ 6.07287
128 3OVR 5SP 6.14035
129 4R38 RBF 6.42857
130 3TAO PGH 6.47773
131 6D61 4AA 6.47773
132 4AF0 IMP 6.47773
133 3DER ALA LYS 6.47773
134 4RW3 IPD 6.47773
135 4IP7 FLC 6.47773
136 3WUC GLC GAL 6.56934
137 2OVD DAO 6.59341
138 1PVN MZP 6.88259
139 5D4Y BXP 6.88259
140 1ME8 RVP 6.88259
141 5N0O SAM 6.88259
142 4Z87 5GP 6.88259
143 1F74 NAY 6.88259
144 5DKK FMN 6.89655
145 2BZ1 TAU 7.14286
146 3C8F MT2 7.34694
147 4V15 PLP 7.69231
148 4LUT DCS 7.69231
149 1GJW MAL 7.69231
150 1TKK ALA GLU 7.69231
151 3CTL S6P 7.79221
152 4CPH LH4 7.87402
153 2Q8Z NUP 7.89474
154 2DVZ GLU 8.09717
155 2Q3O FMN 8.09717
156 3AJM 4IP 8.4507
157 4BI7 PGA 8.50202
158 4JWX 1N4 8.50202
159 4UTU LRY 8.73362
160 4UTW RFW 8.73362
161 1R6W 164 8.90688
162 3B8I OXL 8.90688
163 3EXS 5RP 9.04977
164 4CQB MLI 9.31174
165 5YK1 ANP 9.31174
166 4WOE ADP 9.31174
167 1WRA PC 9.31174
168 4JEJ 1GP 9.42623
169 5G48 1FL 9.7166
170 2FJK 13P 9.7166
171 1WDD CAP 9.7166
172 4YEE 4CQ 10
173 4DVE BTN 10.101
174 6BVL EBY 10.1796
175 6BVI EC4 10.1796
176 6BVJ EAS 10.1796
177 5TCI MLI 10.5263
178 5J5R IMP 10.5263
179 5J5R 6G1 10.5263
180 4UMA GZ3 10.9312
181 1G51 AMP 11.336
182 2FLI DX5 11.3636
183 1LYX PGA 11.7409
184 1HFU NAG NDG 11.7409
185 3ANY 2A3 11.7409
186 5WS9 OXL 11.7409
187 1U6R IOM 11.7409
188 1DZK PRZ 12.1019
189 5YJS SAL 12.1457
190 1W8S FBP 12.5506
191 4IXH IMP 12.5506
192 4KCT PYR 12.5506
193 3QH2 3NM 12.6697
194 1A5Z FBP 12.9555
195 5DYO FLU 13.6792
196 3W9Z FMN 13.7652
197 2VDH CAP 13.7652
198 2V6A CAP 13.7652
199 2V67 CAP 13.7652
200 1UZH CAP 13.7652
201 2V63 CAP 13.7652
202 2V68 CAP 13.7652
203 1IR2 CAP 13.7652
204 1RJW ETF 14.17
205 1UZD CAP 14.1791
206 1VKF CIT 14.3617
207 1FH8 XYP XIF 14.5749
208 2TPS TPS 14.978
209 4ARU TLA 14.9798
210 4EWN 0VR 15.3846
211 1M5W DXP 16.4609
212 1GVF PGH 17.004
213 2F6U CIT 18.3761
214 2FKA BEF 18.6047
215 2BTM PGA 18.6235
216 3RF4 FUN 18.9655
217 1UJP CIT 19.4332
218 5AHN IMP 19.8381
219 5A5W GUO 20.2429
220 2BOS GLA GAL GLC NBU 20.5882
221 2BOS GLA GAL GLC 20.5882
222 5EYW PGA 20.6478
223 2JBH 5GP 21.7778
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