Receptor
PDB id Resolution Class Description Source Keywords
2IHV 2.3 Å EC: 2.5.1.66 CARBOXYETHYLARGININE SYNTHASE FROM STREPTOMYCES CLAVULIGERUS: 5-GUANIDINOVALERIC ACID COMPLEX 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
GVA A:603;
B:603;
C:603;
D:603;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
159.186 C6 H13 N3 O2 [H]/N...
K A:602;
B:602;
B:995;
C:602;
C:996;
D:602;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
39.098 K [K+]
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...
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
2IHU 2.05 Å EC: 2.5.1.66 CARBOXYETHYLARGININE SYNTHASE FROM STREPTOMYCES CLAVULIGERUS REACTION INTERMEDIATE COMPLEX 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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHU - TP9 C11 H18 N4 O7 P2 S Cc1ncc(c(n....
2 2IHV - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 1UPB - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 1UPC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
70% 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 2IHU - TP9 C11 H18 N4 O7 P2 S Cc1ncc(c(n....
2 2IHV - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 1UPB - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 1UPC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
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 2IHU - TP9 C11 H18 N4 O7 P2 S Cc1ncc(c(n....
2 2IHV - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 1UPB - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 1UPC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GVA; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 GVA 1 1
2 IAR 0.5 0.882353
3 HRG 0.487805 0.911765
4 AG2 0.470588 0.78125
5 CMA 0.446809 0.8
6 2W2 0.4375 0.815789
7 NMG 0.424242 0.794118
8 GZZ 0.421053 0.694444
9 SUG 0.42 0.756098
10 L06 0.409091 0.885714
11 19N 0.409091 0.636364
Ligand no: 2; 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 : 2IHU; Ligand: TP9; Similar sites found: 52
This union binding pocket(no: 1) in the query (biounit: 2ihu.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PZI AXX 0.03115 0.40394 1.22164
2 5TE1 7A2 0.04784 0.40122 1.7452
3 1KPG 16A 0.02351 0.40033 2.09059
4 3AI7 TPP 0.0003596 0.40373 2.09424
5 5VSM MET 0.01194 0.40797 2.20126
6 5FJJ MAN 0.0281 0.45287 2.6178
7 5ND5 TPP 0.003141 0.42432 2.6178
8 1RP7 TZD 0.004889 0.40776 2.6178
9 5EYW PGA 0.02741 0.41416 3.21285
10 5EXE 5SR 0.0000006172 0.55035 3.5443
11 2B6N ALA PRO THR 0.004823 0.4502 3.59712
12 1R9J TPP 0.002155 0.43131 3.83944
13 2FYF PLP 0.04696 0.40165 4.0201
14 2C42 TPP 0.000001664 0.53377 4.53752
15 2C42 PYR 0.000001664 0.49491 4.53752
16 1ZPD DPX 0.00000001147 0.56216 5.45775
17 3B9Q MLI 0.004149 0.45426 5.75916
18 5TH5 MET 0.04659 0.40612 6.46388
19 5JAX 6J7 0.02662 0.40081 6.66667
20 5E5U MLI 0.01687 0.41642 7.57576
21 4YMZ 13P 0.03735 0.40699 8.36653
22 5B48 TDN 0.0000009824 0.54258 8.52459
23 5ESO TDP 0.0000001862 0.55106 8.90052
24 5ESO ISC 0.0000001862 0.55106 8.90052
25 1UMD TDP COI 0.0003829 0.40302 9.5679
26 3JUC PCA 0.0139 0.43806 9.80392
27 5WSY 7UC 0.02696 0.41454 10.4046
28 3BF1 PAU 0.02924 0.40534 14.8594
29 1QPB PYM 0.00000003726 0.61484 21.815
30 1QPB TPP 0.00000007283 0.60307 21.815
31 2X7J TPP 0.000001034 0.56172 29.8429
32 2VK4 TPP 0.00000001501 0.54162 36.8237
33 2VBF TPP 0.000000007978 0.56675 37.3473
34 2C31 TZD 0.0000001865 0.58977 39.4415
35 2C31 ADP 0.0000001762 0.58977 39.4415
36 3FSJ D7K 0.0000234 0.46 39.5833
37 3EYA TDP 0.00000000003077 0.74801 39.6161
38 2NXW TPP 0.0000000004182 0.62425 39.6161
39 2UZ1 TPP 0.0000000002661 0.70945 40.8377
40 3IAE D7K 0.0000000002917 0.62463 40.8377
41 1V5F FAD 0.0001339 0.47208 41.8848
42 1YBH P22 0.00000002935 0.44579 42.4084
43 4KGD FAD 0.000002943 0.54089 44.5026
44 4KGD TDP 0.000002792 0.54089 44.5026
45 1T9D P22 0.00000001641 0.75372 45.0262
46 1T9D P25 0.0000000008508 0.68957 45.0262
47 1T9D PYD 0.00000002828 0.45888 45.0262
48 1T9D FAD 0.0000000008164 0.44633 45.0262
49 1T9D 1MM 0.0000000008671 0.44328 45.0262
50 1OZH HE3 0.000000002224 0.49893 47.644
51 4RJK TDL 0.000000000001554 0.69259 47.8185
52 4RJK TPP 0.000000000001345 0.67803 47.8185
Pocket No.: 2; Query (leader) PDB : 2IHU; Ligand: TP9; 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: 2ihu.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2IHU; Ligand: TP9; 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: 2ihu.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2IHU; Ligand: TP9; 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: 2ihu.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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