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Receptor
PDB id Resolution Class Description Source Keywords
1Q11 1.6 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF AN ACTIVE FRAGMENT OF HUMAN TYROSYL-TRN SYNTHETASE WITH TYROSINOL HOMO SAPIENS ROSSMANN FOLD DOMAIN CONTAINING THE ACTIVE SITE ANTICODON RECOGNITION DOMAIN SUBSTRATE ANALOG TYROSINOL CO-CRYSTALIZLIGASE
Ref.: CRYSTAL STRUCTURES THAT SUGGEST LATE DEVELOPMENT OF CODE COMPONENTS FOR DIFFERENTIATING AROMATIC SIDE C PROC.NATL.ACAD.SCI.USA V. 100 15376 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:601;
A:602;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
K A:701;
Part of Protein;
none;
submit data
39.098 K [K+]
PO4 A:501;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
TYE A:401;
Valid;
none;
submit data
167.205 C9 H13 N O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Q11 1.6 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF AN ACTIVE FRAGMENT OF HUMAN TYROSYL-TRN SYNTHETASE WITH TYROSINOL HOMO SAPIENS ROSSMANN FOLD DOMAIN CONTAINING THE ACTIVE SITE ANTICODON RECOGNITION DOMAIN SUBSTRATE ANALOG TYROSINOL CO-CRYSTALIZLIGASE
Ref.: CRYSTAL STRUCTURES THAT SUGGEST LATE DEVELOPMENT OF CODE COMPONENTS FOR DIFFERENTIATING AROMATIC SIDE C PROC.NATL.ACAD.SCI.USA V. 100 15376 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1Q11 - TYE C9 H13 N O2 c1cc(ccc1C....
2 5THH - TYR C9 H11 N O3 c1cc(ccc1C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1Q11 - TYE C9 H13 N O2 c1cc(ccc1C....
2 5THH - TYR C9 H11 N O3 c1cc(ccc1C....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2CYB - TYR C9 H11 N O3 c1cc(ccc1C....
2 4NX2 - 2LT C9 H9 Cl2 N O3 c1c(cc(c(c....
3 3QE4 - 4CF C10 H10 N2 O2 c1cc(ccc1C....
4 4NDA - NIY C9 H10 N2 O5 c1cc(c(cc1....
5 3D6V - TFQ C11 H12 F3 N O2 c1cc(ccc1C....
6 2AG6 - 4BF C9 H10 Br N O2 c1cc(ccc1C....
7 3D6U - T11 C11 H12 F3 N3 O2 c1cc(ccc1C....
8 4PBT - 2LQ C18 H24 N2 O3 c1cc(ccc1C....
9 5N5U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2HGZ - PBF C16 H15 N O3 c1ccc(cc1)....
11 4PBR - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
12 5L7P - BUU C16 H16 N2 O6 c1ccc(c(c1....
13 2PXH - BP5 C13 H13 N3 O2 c1ccnc(c1)....
14 3N2Y - TEF C10 H11 N5 O2 c1cc(ccc1C....
15 1ZH6 - 4AF C11 H13 N O3 CC(=O)c1cc....
16 4PBS - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
17 1ZH0 - NAL C13 H13 N O2 c1ccc2cc(c....
18 2CYC - TYR C9 H11 N O3 c1cc(ccc1C....
19 1Q11 - TYE C9 H13 N O2 c1cc(ccc1C....
20 5THH - TYR C9 H11 N O3 c1cc(ccc1C....
21 3VGJ - YAP C19 H23 N6 O9 P c1cc(ccc1C....
22 2J5B - TYE C9 H13 N O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TYE; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 TYE 1 1
2 AEG 0.558824 0.689655
3 TYC 0.487179 0.727273
4 DTY 0.475 0.8
5 TYR 0.475 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Q11; Ligand: TYE; Similar sites found with APoc: 142
This union binding pocket(no: 1) in the query (biounit: 1q11.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 6C8X BVR None
2 2P3B 3TL None
3 3GGU 017 None
4 1UVC STE None
5 2DC1 CIT 1.27119
6 5IVE 6E8 1.51515
7 3BQD DAY 1.56863
8 5LRT ADP 1.6129
9 2D3M COA 1.6129
10 2BII MTV 1.6129
11 5T8U LPA 1.66667
12 4IVN BMX 1.79856
13 2IV2 MGD 1.88172
14 2JLD AG1 1.88172
15 3HLF SIM 1.88172
16 3C3N FMN 1.92308
17 3P7N FMN 1.93798
18 4NJS G08 2.0202
19 1PZL MYR 2.1097
20 3EUF BAU 2.13415
21 2IU8 PLM 2.15054
22 3NYQ MCA 2.15054
23 2WKV COA 2.15054
24 3FS1 MYR 2.17391
25 1NZY BCA 2.23048
26 2PR5 FMN 2.27273
27 3P0F BAU 2.41935
28 5MY8 RXZ 2.41935
29 1XHC FAD 2.45232
30 2PT9 S4M 2.49221
31 4ZCC FAD 2.67857
32 5MM0 GDD 2.68817
33 4WUJ FMN 2.72109
34 4QAC KK3 2.76498
35 4R57 ACO 2.84091
36 1DBT U5P 2.92887
37 4OXI GAP 2.95699
38 3T4L ZEA 2.96296
39 5W4W 9WG 3.02115
40 3S43 478 3.0303
41 4M8X KGQ 3.0303
42 5JXZ ISC 3.22581
43 4RYV ZEA 3.22581
44 3TM0 B31 3.42205
45 3TM0 ANP 3.42205
46 4L9Z COA 3.49462
47 2XCG XCG 3.49462
48 4XSH NAI 3.65297
49 2VZZ SCA 3.66972
50 4O9S 2RY 3.72093
51 3LVW GSH 3.76344
52 2J3M PRI 3.76344
53 3E85 BSU 3.79747
54 1F5F DHT 3.90244
55 5E7V M7E 4
56 5F3I 5UJ 4.03226
57 5WUW NAP 4.03226
58 3BIY 01K 4.03226
59 5T2Z 017 4.0404
60 3A7R LAQ 4.1543
61 5JWC FAD 4.22265
62 2IRY DGT 4.29043
63 4A91 GLU 4.36242
64 5B4B LP5 4.43548
65 4BVA T3 4.47761
66 1T3D CYS 4.49827
67 1KDK DHT 4.51977
68 5GUE GGS 4.53172
69 5U3B 7TD 4.56989
70 2OBD PCW 4.56989
71 5UXH GFB 4.63215
72 4DZ1 DAL 4.6332
73 6D6L FY4 4.70588
74 2BKK ADP 4.73373
75 5KY9 GDP 4.78873
76 5KXQ GDP 4.80226
77 4ADC PLP 4.83871
78 5FLJ QUE 4.83871
79 5BU3 4W9 4.8913
80 2A9K NAD 4.93274
81 4GKY MAN 4.98084
82 5O3Q CMP 5
83 2P3C 3TL 5.05051
84 2FXD DR7 5.05051
85 5X7Q GLC GLC GLC GLC 5.10753
86 2O3Z AI7 5.16605
87 3P3G 3P3 5.33333
88 3P3G UKW 5.33333
89 5GP0 GPP 5.36913
90 6EV2 BGC 5.40541
91 3TAY MN0 5.52147
92 6E1Q CFA 5.64516
93 5WA0 MSS 5.75342
94 4N9I PCG 6.19048
95 4R38 RBF 6.42857
96 4OCX MT1 6.48148
97 3ZJQ NCA 6.66667
98 6GNO XDI 6.66667
99 2QTR NXX 6.87831
100 2VHW NAI 7.1618
101 3MF2 AMP 7.22543
102 4XL4 COA 7.25806
103 2X1L MET 7.25806
104 3FD5 AP2 7.7957
105 1KHZ ADV 8.13397
106 5DJT FMN 8.19672
107 4J75 TYM 8.33333
108 2AG4 LP3 8.53659
109 2AG4 OLA 8.53659
110 4WW7 AMP 8.55615
111 3D72 FAD 8.72483
112 5ALC TIQ 8.7963
113 43CA NPO 8.84956
114 1SIV PSI 9.09091
115 3T3C 017 9.09091
116 6C6O ENG 9.13978
117 3RUV ANP 9.13978
118 5XDT MB3 9.41558
119 5SVV FMN 9.48905
120 1XF1 CIT 9.67742
121 5KY5 GDP 10
122 5ML3 DL3 10.7383
123 1KGI T4A 11.0236
124 3NGU ADP 11.2583
125 4TW7 37K 11.7188
126 4EN4 GT1 11.859
127 4EN4 ATP 11.859
128 4EN4 GT0 11.859
129 1TT8 PHB 12.3656
130 5KY4 GDP 12.5
131 2NNQ T4B 12.9771
132 4PW9 MSS 14.1509
133 4NG2 OHN 14.1593
134 5DK4 ATP 14.5161
135 5DK4 5BX 14.5161
136 4FHD 0TT 14.9457
137 4FHD EEM 14.9457
138 3WG3 A2G GAL NAG FUC 16.8539
139 1R6T TYM 19.6237
140 1R6U TYM 19.6237
141 2CM4 RCL 21.3333
142 2G36 TRP 29.5699
Pocket No.: 2; Query (leader) PDB : 1Q11; Ligand: TYE; 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: 1q11.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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