Receptor
PDB id Resolution Class Description Source Keywords
2IHT 2 Å EC: 2.5.1.66 CARBOXYETHYLARGININE SYNTHASE FROM STREPTOMYCES CLAVULIGERUS STRUCTURE STREPTOMYCES CLAVULIGERUS THIAMIN DIPHOSPHATE COMPLEX TRANSFERASE
Ref.: STRUCTURAL AND MECHANISTIC STUDIES ON N(2)-(2-CARBOXYETHYL)ARGININE SYNTHASE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 385 512 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:604;
B:604;
D:1905;
D:604;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:601;
B:601;
C:601;
D:601;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:602;
A:603;
B:602;
B:603;
C:602;
C:603;
D:602;
D:603;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TPP A:600;
B:600;
C:600;
D:600;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IHT 2 Å EC: 2.5.1.66 CARBOXYETHYLARGININE SYNTHASE FROM STREPTOMYCES CLAVULIGERUS STRUCTURE STREPTOMYCES CLAVULIGERUS THIAMIN DIPHOSPHATE COMPLEX TRANSFERASE
Ref.: STRUCTURAL AND MECHANISTIC STUDIES ON N(2)-(2-CARBOXYETHYL)ARGININE SYNTHASE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 385 512 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHT - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHT - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHT - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TPP; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 V4E 0.891892 1
3 TDP 0.84 0.985714
4 TPS 0.816901 0.957143
5 TMV 0.769231 0.958333
6 2TP 0.725 0.932432
7 VNP 0.721519 0.958904
8 VIB 0.621622 0.75
9 PYI 0.581395 0.887324
10 TDW 0.566667 0.972222
11 HTL 0.566667 0.958904
12 N1T 0.556818 0.985714
13 FTP 0.551724 0.835616
14 THV 0.548387 0.958904
15 TPW 0.546512 0.9
16 WWF 0.542553 0.933333
17 TD6 0.540816 0.921053
18 THY 0.536842 0.945946
19 TOG 0.536082 0.921053
20 TDL 0.53125 0.897436
21 THW 0.530612 0.958904
22 TD9 0.53 0.921053
23 TD8 0.53 0.921053
24 TDK 0.525773 0.921053
25 D7K 0.490566 0.909091
26 S1T 0.489362 0.887324
27 R1T 0.489362 0.887324
28 TPU 0.483146 0.842105
29 5SR 0.479167 0.945205
30 T5X 0.476636 0.897436
31 T6F 0.476636 0.897436
32 1U0 0.474227 0.84
33 8PA 0.459459 0.945946
34 TZD 0.451613 0.883117
35 O2T 0.45098 0.909091
36 TDM 0.443299 0.894737
37 TDN 0.415842 0.871795
38 THD 0.411765 0.839506
39 MP5 0.407895 0.676056
40 TD7 0.40566 0.85
41 DPX 0.4 0.734177
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IHT; Ligand: TPP; Similar sites found: 79
This union binding pocket(no: 1) in the query (biounit: 2iht.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2NSJ C2R 0.01476 0.40938 1.77515
2 1KC7 PPR 0.02583 0.40581 1.91972
3 2PHF MAN MAN 0.02992 0.40568 1.98413
4 2GND MAN MMA 0.03022 0.40545 1.98413
5 2OG2 MLI 0.0121 0.41947 2.50696
6 3NCQ ATP 0.002109 0.42604 2.52101
7 5ND5 TPP 0.0006608 0.43998 2.6178
8 1RP7 TZD 0.0007465 0.42577 2.6178
9 5M45 AMP 0.01491 0.40202 2.6178
10 3W9F I3P 0.02429 0.43225 2.69231
11 3B9Q MLI 0.02971 0.40253 2.98013
12 1ITZ TPP 0.0006205 0.4411 3.4904
13 5EXE 5SR 0.0000003157 0.53097 3.5443
14 4JUI EGR 0.02617 0.40988 3.61702
15 3EXH TPP 0.000273 0.46388 3.66492
16 4WNP 3RJ 0.01578 0.40087 3.83275
17 2OZL TPP 0.0001996 0.46968 3.83562
18 1R9J TPP 0.0004663 0.44619 3.83944
19 1YXM ADE 0.01075 0.42236 3.9604
20 3EF0 ALF 0.02733 0.40694 4.18848
21 4YJK URA 0.01802 0.41298 4.36508
22 1F6D UDP 0.02545 0.40142 4.52128
23 2C42 PYR 0.000001734 0.54338 4.53752
24 2C42 TPP 0.000001734 0.5068 4.53752
25 2XZ9 PYR 0.03752 0.40138 4.62963
26 4UP4 GAL NAG 0.03556 0.40971 4.73815
27 1C3M MAN MAN 0.01094 0.41377 4.7619
28 4RLQ 3SK 0.03743 0.40051 5.00963
29 1ZPD DPX 0.00000004634 0.56903 5.28169
30 3AI7 TPP 0.00007881 0.4695 5.41012
31 2F2U M77 0.01042 0.42082 5.47264
32 1V1A KDG 0.0304 0.4013 6.14887
33 3DVA TPW 0.0005378 0.43655 6.45724
34 3HWW AKG 0.0006333 0.46567 6.47482
35 2O1S TDP 0.0004493 0.47258 6.60225
36 5WSY 7UC 0.02766 0.40341 6.93642
37 4XL8 MNA 0.01229 0.40352 7.17703
38 2X7I CIT 0.02373 0.40295 8.11688
39 2UVO NAG 0.01011 0.42809 8.18713
40 5B48 TDN 0.0000003802 0.52963 8.19672
41 2YIC TPP 0.002363 0.40307 8.20244
42 1P4V GLY 0.03253 0.40581 8.47458
43 1APZ ASP 0.01608 0.41992 8.51064
44 5ESO TDP 0.0000003332 0.50436 8.726
45 5ESO ISC 0.0000003332 0.50436 8.726
46 5J6Y GLC 0.03418 0.40321 9.04255
47 5J6Y BGC 0.03418 0.40321 9.04255
48 2YAJ 4HP 0.01712 0.40623 9.30233
49 1UMD TDP COI 0.0002512 0.44961 9.5679
50 3ENV ABF 0.02001 0.40292 9.78723
51 2RBK VN4 0.03032 0.41025 9.96169
52 2IYF UDP 0.01164 0.42272 10.6024
53 2VAR KDF 0.0186 0.40447 11.1821
54 1V3S ATP 0.005097 0.41295 11.2069
55 3LL5 IP8 0.03002 0.40751 12.8514
56 1W85 TDP 0.00034 0.45983 14.2857
57 1GXS DKA 0.01518 0.42192 18.1481
58 2NXW TPP 0.000000001527 0.59295 19.7208
59 2X7J TPP 0.0000005305 0.55529 29.4939
60 1QPB TPP 0.00000009299 0.57609 32.2862
61 1QPB PYM 0.0000000938 0.57594 32.2862
62 2VBF TPP 0.00000003337 0.57435 36.8237
63 2VK4 TPP 0.00000003157 0.6037 37.1728
64 2Q28 TPP 0.0005448 0.43633 38.3944
65 3FSJ D7K 0.00000983 0.46206 38.8258
66 2C31 ADP 0.0000003637 0.62159 38.918
67 2C31 TZD 0.0000003817 0.62159 38.918
68 3EYA TDP 0.00000000001951 0.73045 39.0925
69 2UZ1 TPP 0.0000000002741 0.68511 40.1396
70 3IAE D7K 0.0000000006645 0.61543 40.1396
71 1V5F FAD 0.00006203 0.51677 41.0122
72 1YBH P22 0.00000001103 0.71744 41.5358
73 1T9D P22 0.000000007047 0.75202 44.8517
74 1T9D PYD 0.0000001192 0.65627 44.8517
75 1T9D P25 0.000000001769 0.40059 44.8517
76 1T9D FAD 0.00000000207 0.40005 44.8517
77 1OZH HE3 0.0000000001012 0.48815 46.0733
78 4RJK TPP 0.0000000000003387 0.76806 46.9459
79 4RJK TDL 0.0000000000005078 0.73334 46.9459
Pocket No.: 2; Query (leader) PDB : 2IHT; Ligand: TPP; 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: 2iht.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2IHT; Ligand: TPP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2iht.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2IHT; Ligand: TPP; 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: 2iht.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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