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Receptor
PDB id Resolution Class Description Source Keywords
2G36 2.5 Å EC: 6.1.1.2 CRYSTAL STRUCTURE OF TRYPTOPHANYL-TRNA SYNTHETASE (EC 6.1.1. (TRYPTOPHAN-TRNA LIGASE)(TRPRS) (TM0492) FROM THERMOTOGA MA2 .50 A RESOLUTION THERMOTOGA MARITIMA TM0492 TRYPTOPHANYL-TRNA SYNTHETASE (EC 6.1.1.2) (TRYPTOPHALIGASE)(TRPRS) STRUCTURAL GENOMICS JOINT CENTER FOR STRUCGENOMICS JCSG PROTEIN STRUCTURE INITIATIVE PSI LIGASE
Ref.: STRUCTURE OF A TRYPTOPHANYL-TRNA SYNTHETASE CONTAIN IRON-SULFUR CLUSTER. ACTA CRYSTALLOGR.,SECT.F V. 66 1326 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SF4 A:400;
Part of Protein;
none;
submit data
351.64 Fe4 S4 [S]12...
TRP A:401;
Valid;
none;
submit data
204.225 C11 H12 N2 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2G36 2.5 Å EC: 6.1.1.2 CRYSTAL STRUCTURE OF TRYPTOPHANYL-TRNA SYNTHETASE (EC 6.1.1. (TRYPTOPHAN-TRNA LIGASE)(TRPRS) (TM0492) FROM THERMOTOGA MA2 .50 A RESOLUTION THERMOTOGA MARITIMA TM0492 TRYPTOPHANYL-TRNA SYNTHETASE (EC 6.1.1.2) (TRYPTOPHALIGASE)(TRPRS) STRUCTURAL GENOMICS JOINT CENTER FOR STRUCGENOMICS JCSG PROTEIN STRUCTURE INITIATIVE PSI LIGASE
Ref.: STRUCTURE OF A TRYPTOPHANYL-TRNA SYNTHETASE CONTAIN IRON-SULFUR CLUSTER. ACTA CRYSTALLOGR.,SECT.F V. 66 1326 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2G36 - TRP C11 H12 N2 O2 c1ccc2c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2G36 - TRP C11 H12 N2 O2 c1ccc2c(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1YI8 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2A4M Kd = 30 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
3 1YID Kd = 10 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 2G36 - TRP C11 H12 N2 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRP; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 DTR 1 1
2 TRP 1 1
3 LTN 0.765957 0.777778
4 TR7 0.666667 0.833333
5 3IL 0.666667 0.75
6 4Z9 0.666667 0.75
7 FT6 0.561404 0.888889
8 IAC 0.538462 0.787879
9 TSR 0.529412 0.722222
10 IOP 0.518519 0.764706
11 R59 0.515152 0.72093
12 R38 0.515152 0.72093
13 3IB 0.491228 0.742857
14 ITW 0.491228 0.694444
15 IAD 0.484375 0.738095
16 TRP GLY 0.476923 0.704545
17 TSS 0.471698 0.666667
18 CTE 0.467742 0.888889
19 DTE 0.467742 0.888889
20 IAV 0.461538 0.738095
21 IAG 0.459016 0.738095
22 LYS TRP 0.432432 0.673913
23 78U 0.42623 0.794118
24 0ZN 0.421687 0.673913
25 4OG 0.416667 0.8
26 X95 0.411765 0.680851
27 LSW 0.411765 0.680851
28 ASP TRP ASN 0.405063 0.673913
29 GLU ASP ASN ASP TRP ASN 0.405063 0.673913
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2G36; Ligand: TRP; Similar sites found with APoc: 100
This union binding pocket(no: 1) in the query (biounit: 2g36.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3W54 RNB 1.51976
2 2HZL PYR 2.05882
3 6ADI 9UO 2.05882
4 3KJS DQ1 2.05882
5 5XIJ 873 2.35294
6 5XIJ ANP 2.35294
7 3ICR FAD 2.35294
8 5WGR PM7 2.35294
9 1QD1 FON 2.46154
10 3SUD SUE 2.46305
11 4KRI SAH 2.64706
12 2NV4 SAM 2.72109
13 4C2C ALA VAL PRO ALA 2.94118
14 1ME8 RVP 2.94118
15 3SE5 ANP 3.04878
16 1LVL FAD 3.23529
17 2HI4 BHF 3.23529
18 4RLT FSE 3.40136
19 1BZL FAD 3.52941
20 2IZ1 RES 3.52941
21 1X8X TYR 3.72671
22 4XU6 TDA 3.80952
23 3FWN 6PG 3.82353
24 3FWN ATR 3.82353
25 1NLU IVA PHI TYB 3.82353
26 5DXI TRE 3.97351
27 3COW 52H 3.98671
28 3TD3 GLY 4.06504
29 4FAJ LEU VAL THR LEU VAL PHE VAL 4.11765
30 2B4R AES 4.11765
31 3AHQ FAD 4.11765
32 3IAL PR8 4.11765
33 6D6L FY4 4.11765
34 3HXU A5A 4.11765
35 5F5R ANP 4.20168
36 3IPQ 965 4.24028
37 5VM6 9EG 4.37956
38 4UMJ BFQ 4.39189
39 1XL8 OCB 4.41176
40 2W90 6PG 4.70588
41 3RDE OYP 4.70588
42 3IX9 MTX 4.73684
43 3IID APR 4.73934
44 5IXK 6EW 5
45 6FQZ 6PG 5
46 4COL DTP 5
47 4IPE ANP 5
48 3KEE 30B 5.26316
49 3O5N BR0 5.35714
50 3P8N L4T 5.37634
51 6EQ8 BQZ 5.58824
52 1YFS ALA 5.58824
53 1L3I SAH 5.72917
54 2QTR NXX 5.82011
55 5KOR GDP 5.88235
56 3IA4 MTX 6.17284
57 1B7H LYS NLE LYS 6.18956
58 4NG2 OHN 6.19469
59 5V59 8X1 6.47059
60 1F9A ATP 6.54762
61 3T03 3T0 6.69014
62 4M0R 644 6.76471
63 3CV9 VDX 6.76471
64 1BUC CAA 6.76471
65 5X3D 7XL 6.875
66 5TWO 7MV 6.98529
67 2PRG BRL 7.01107
68 2GWH PCI 7.04698
69 5Y0T TAT 7.64706
70 3RMK BML 7.84314
71 2BVL UDP 8.23529
72 2BVL GLC 8.23529
73 5XDT MB3 8.44156
74 5ECP JAA 8.52018
75 5ECP MET 8.52018
76 1N46 PFA 8.52713
77 2YNM PMR 8.82353
78 2ZMF CMP 8.99471
79 2CUL FAD 9.48276
80 1T0S BML 9.70588
81 2C5L GTP 9.82659
82 3GZ8 APR 9.87654
83 2Z23 LYS LYS LYS 11.1765
84 5K0S 0OU 11.3806
85 1JIL 485 11.7647
86 1Y42 TYR 13.2353
87 4KM2 TOP 16.2011
88 4KM2 ATR 16.2011
89 2XCF BBQ 16.6667
90 5EKO N17 17.3529
91 2J5B TYE 20.2941
92 2H29 DND 21.6931
93 2CYC TYR 22.0588
94 4TS1 TYR 25.3918
95 2PID YSA 25.5618
96 1H3F TYE 28.8235
97 1Q11 TYE 29.5699
98 5N5U 7N8 31.8471
99 5N5U AMP 31.8471
100 2CYB TYR 34.9845
Pocket No.: 2; Query (leader) PDB : 2G36; Ligand: TRP; 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: 2g36.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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