Receptor
PDB id Resolution Class Description Source Keywords
1A53 2 Å EC: 4.-.-.- COMPLEX OF INDOLE-3-GLYCEROLPHOSPHATE SYNTHASE FROM SULFOLOB SOLFATARICUS WITH INDOLE-3-GLYCEROLPHOSPHATE AT 2.0 A RESOL SULFOLOBUS SOLFATARICUS SYNTHASE THERMOSTABLE TIM-BARREL
Ref.: THE CATALYTIC MECHANISM OF INDOLE-3-GLYCEROL PHOSPH SYNTHASE: CRYSTAL STRUCTURES OF COMPLEXES OF THE EN SULFOLOBUS SOLFATARICUS WITH SUBSTRATE ANALOGUE, SU 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
IGP A:300;
Valid;
none;
submit data
287.206 C11 H14 N O6 P c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LBF 2.05 Å EC: 4.-.-.- 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 62 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 59 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 47 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 (2D)
Ligand no: 1; Ligand: IGP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IGP 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: IGP; Similar ligands found: 182
No: Ligand Similarity coefficient
1 IPL 0.9417
2 IAG 0.9321
3 FIP 0.9248
4 9PP 0.9243
5 2DT 0.9230
6 0QV 0.9192
7 G3P IDM 0.9173
8 GN5 0.9124
9 TMP 0.9119
10 5ER 0.9091
11 5HG 0.9065
12 0QX 0.9046
13 CMP 0.9044
14 103 0.9025
15 OJ7 0.9016
16 Q5M 0.9015
17 D8I 0.9008
18 1Q2 0.8979
19 F0C 0.8976
20 UMP 0.8969
21 KWK 0.8968
22 Z3R 0.8967
23 U 0.8967
24 00G 0.8965
25 RB7 0.8964
26 JFS 0.8964
27 41L 0.8948
28 AZU 0.8945
29 HPF 0.8930
30 S1C 0.8928
31 5V0 0.8928
32 1Q1 0.8922
33 QTJ 0.8917
34 DCM 0.8914
35 IJ4 0.8914
36 DOC 0.8901
37 FTK 0.8900
38 LLG 0.8897
39 5V3 0.8891
40 72E 0.8887
41 9RK 0.8880
42 EFT 0.8877
43 T3P 0.8869
44 3IB 0.8868
45 5QT 0.8855
46 BX4 0.8854
47 EEY 0.8846
48 4PG 0.8826
49 6SY 0.8825
50 QTK 0.8825
51 U55 0.8822
52 RKY 0.8820
53 6PG 0.8819
54 SNV 0.8815
55 UM3 0.8815
56 4YE 0.8808
57 EMU 0.8805
58 9KL 0.8801
59 0V7 0.8799
60 D4M 0.8798
61 F1V 0.8792
62 SNP 0.8789
63 IJ1 0.8788
64 FT1 0.8785
65 P2M 0.8784
66 4ZF 0.8779
67 D8W 0.8779
68 6SX 0.8777
69 AX8 0.8776
70 8M5 0.8776
71 5R9 0.8775
72 W1G 0.8775
73 NZ4 0.8773
74 7HV 0.8769
75 C5P 0.8768
76 UMC 0.8761
77 5VU 0.8760
78 58L 0.8759
79 JKK 0.8758
80 CX5 0.8757
81 BXS 0.8757
82 WA2 0.8752
83 1CE 0.8751
84 JP8 0.8748
85 KWV 0.8748
86 JYQ 0.8747
87 FT2 0.8743
88 GA6 0.8743
89 C0V 0.8742
90 PW5 0.8737
91 ZEA 0.8736
92 4K2 0.8730
93 1V8 0.8730
94 FT3 0.8729
95 0V8 0.8726
96 72G 0.8726
97 68C 0.8720
98 1RB 0.8720
99 VIB 0.8720
100 JVB 0.8719
101 4YF 0.8715
102 F91 0.8715
103 RNP 0.8714
104 H5E 0.8713
105 801 0.8706
106 HWH 0.8701
107 1UR 0.8701
108 GW9 0.8700
109 HGK 0.8700
110 JCL 0.8699
111 UN4 0.8698
112 97K 0.8698
113 UFP 0.8697
114 TRP GLY 0.8696
115 A18 0.8695
116 3WK 0.8688
117 KU1 0.8687
118 29F 0.8684
119 PV1 0.8683
120 C1Y 0.8680
121 DIH 0.8678
122 STS 0.8676
123 JCQ 0.8675
124 JON 0.8674
125 9ME 0.8673
126 CW6 0.8667
127 27M 0.8664
128 1A6 0.8660
129 2JP 0.8659
130 0NH 0.8659
131 JYN 0.8656
132 PV4 0.8655
133 FLF 0.8650
134 ESJ 0.8644
135 HPK 0.8643
136 BGK 0.8640
137 BMZ 0.8638
138 CR4 0.8638
139 DU 0.8638
140 CMG 0.8637
141 QUB 0.8637
142 BMC 0.8637
143 ELH 0.8636
144 0HZ 0.8634
145 IXG 0.8634
146 RV1 0.8631
147 OAK 0.8623
148 121 0.8621
149 1UT 0.8619
150 35K 0.8618
151 HPX 0.8615
152 SDN 0.8612
153 JVD 0.8611
154 A64 0.8610
155 JP5 0.8606
156 TDI 0.8605
157 CT7 0.8603
158 109 0.8599
159 TR7 0.8598
160 GG8 0.8592
161 A6Z 0.8586
162 BTS 0.8583
163 AGP 0.8578
164 M5A 0.8575
165 ZW2 0.8570
166 120 0.8569
167 1V0 0.8569
168 1Q4 0.8568
169 6IP 0.8567
170 FHV 0.8558
171 5HM 0.8551
172 D9Q 0.8550
173 0H9 0.8550
174 52L 0.8548
175 BG8 0.8547
176 F5N 0.8546
177 7D5 0.8544
178 A6E 0.8543
179 4ZW 0.8542
180 D26 0.8538
181 6DH 0.8529
182 BTQ 0.8511
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: 6
This union binding pocket(no: 1) in the query (biounit: 1lbf.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1JCM 137 44.9393
2 1JCM 137 44.9393
3 6Y88 137 48.9879
4 6Y88 137 48.9879
5 6Y88 137 48.9879
6 6Y88 137 48.9879
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