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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: 47
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 AUJ 0.55914 0.921053
13 N1T 0.556818 0.985714
14 FTP 0.551724 0.835616
15 THV 0.548387 0.958904
16 TPW 0.546512 0.9
17 WWF 0.542553 0.933333
18 TD6 0.540816 0.921053
19 THY 0.536842 0.945946
20 TOG 0.536082 0.921053
21 TDL 0.53125 0.897436
22 THW 0.530612 0.958904
23 TD8 0.53 0.921053
24 TD9 0.53 0.921053
25 TDK 0.525773 0.921053
26 D7K 0.490566 0.909091
27 S1T 0.489362 0.887324
28 R1T 0.489362 0.887324
29 TPU 0.483146 0.842105
30 5SR 0.479167 0.945205
31 T6F 0.476636 0.897436
32 T5X 0.476636 0.897436
33 1U0 0.474227 0.84
34 8PA 0.459459 0.945946
35 8FL 0.457447 0.894737
36 8EO 0.457447 0.92
37 TZD 0.451613 0.883117
38 O2T 0.45098 0.909091
39 TDM 0.443299 0.894737
40 8EL 0.442105 0.894737
41 G8G 0.44086 0.805195
42 TDN 0.415842 0.871795
43 THD 0.411765 0.839506
44 8N9 0.411765 0.839506
45 MP5 0.407895 0.676056
46 TD7 0.40566 0.85
47 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 with APoc: 140
This union binding pocket(no: 1) in the query (biounit: 2iht.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 4LHD GLY 1.57068
3 4JZ8 CIT 1.57729
4 4Z87 GDP 1.71429
5 2NSJ C2R 1.77515
6 1KC7 PPR 1.91972
7 2PHF MAN MAN 1.98413
8 2GND MAN MMA 1.98413
9 1Q8P MAN MMA 1.98413
10 1ZGS XMM 2.01342
11 5LA1 XYP 2.03666
12 5CGE 51F 2.16606
13 1JG0 DDT 2.27273
14 2OG2 MLI 2.50696
15 3NCQ ATP 2.52101
16 2F7C CCU 2.57511
17 5ND5 TPP 2.6178
18 1RP7 TZD 2.6178
19 5M45 AMP 2.6178
20 3W9F I3P 2.69231
21 4O48 ASP 2.71084
22 5V6F MAN BMA MAN 2.89855
23 3KO0 TFP 2.9703
24 3B9Q MLI 2.98013
25 2Y7P SAL 3.21101
26 5A96 GTP 3.21285
27 3K5I AIR 3.22581
28 1ITZ TPP 3.4904
29 3WW2 SF9 3.51562
30 5EXE 5SR 3.5443
31 4JUI EGR 3.61702
32 3EXH TPP 3.66492
33 2O66 FLC 3.7037
34 2XCU C5P 3.74332
35 4WNP 3RJ 3.83275
36 2OZL TPP 3.83562
37 1R9J TPP 3.83944
38 4WBD ADP 3.8817
39 1YXM ADE 3.9604
40 5KBF CMP 3.98671
41 3EF0 ALF 4.18848
42 4YJK URA 4.36508
43 1F6D UDP 4.52128
44 2C42 TPP 4.53752
45 2C42 PYR 4.53752
46 4USI ATP 4.54545
47 1O8B ABF 4.56621
48 2XZ9 PYR 4.62963
49 4UP4 GAL NAG 4.73815
50 1C3M MAN MAN 4.7619
51 1LYX PGA 4.83871
52 5C8W PCG 4.8951
53 4RLQ 3SK 5.00963
54 6CI9 NAP 5.01931
55 1MJT NAD 5.18732
56 5C9P FUC 5.24934
57 1ZPD DPX 5.28169
58 3AI7 TPP 5.41012
59 2F2U M77 5.47264
60 5OCQ CIT 5.61404
61 5K8P 6R8 5.64706
62 1PFK ADP 5.9375
63 1NE6 SP1 6.00707
64 1V1A KDG 6.14887
65 3DVA TPW 6.45724
66 3HWW AKG 6.47482
67 2O1S TDP 6.60225
68 5WSY 7UC 6.93642
69 2R5N TPP 7.15532
70 2R5N R5P 7.15532
71 2R5N RP5 7.15532
72 6G47 SIA SIA 7.17703
73 2GUD BMA 7.37705
74 3KIF GDL 7.54717
75 5GWT NAD 7.55396
76 5GWT SIN 7.55396
77 3GD8 GOL 7.62332
78 1TKB N1T 7.66962
79 2X7I CIT 8.11688
80 2UVO NAG 8.18713
81 5B48 TDN 8.19672
82 2YIC TPP 8.20244
83 1P4V GLY 8.47458
84 1APZ ASP 8.51064
85 5ESO TDP 8.726
86 5ESO ISC 8.726
87 5ZI9 FLC 8.84615
88 5J6Y GLC 9.04255
89 5J6Y BGC 9.04255
90 2YAJ 4HP 9.30233
91 1UMD TDP COI 9.5679
92 3ENV ABF 9.78723
93 2RBK VN4 9.96169
94 2J9D AMP 10.084
95 2QRD ADP 10.219
96 2IYF UDP 10.6024
97 2VAR KDG 11.1821
98 2VAR KDF 11.1821
99 1V3S ATP 11.2069
100 2GZ3 NAP 12.2951
101 3LL5 IP8 12.8514
102 5B47 PYR 13.4868
103 5B47 TPP 13.4868
104 3BF1 PAU 14.0562
105 1W85 TDP 14.2857
106 1OLS TDP 14.5
107 1GXS DKA 18.1481
108 2NXW TPP 19.7208
109 2X7J TPP 29.4939
110 1QPB TPP 32.2862
111 1QPB PYM 32.2862
112 4D5G FAD 34.2059
113 4D5G TPP 34.2059
114 2VBF TPP 36.8237
115 2VK4 TPP 37.1728
116 2Q28 TPP 38.3944
117 3FSJ D7K 38.8258
118 2C31 TZD 38.918
119 2C31 ADP 38.918
120 3EYA TDP 39.0925
121 2UZ1 TPP 40.1396
122 3IAE D7K 40.1396
123 1V5F FAD 41.0122
124 1V5F TPP 41.0122
125 1YBH P22 41.5358
126 4KGD TDP 42.9319
127 4KGD FAD 42.9319
128 6DEN FAD 44.5026
129 6DEN G8A 44.5026
130 6DEN TP9 44.5026
131 5WKC TP9 44.8517
132 1T9D P25 44.8517
133 1T9D FAD 44.8517
134 1T9D 1MM 44.8517
135 5WKC AUJ 44.8517
136 1T9D P22 44.8517
137 1T9D PYD 44.8517
138 1OZH HE3 46.0733
139 4RJK TPP 46.9459
140 4RJK TDL 46.9459
Pocket No.: 2; Query (leader) PDB : 2IHT; Ligand: TPP; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 2iht.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 1ZEI CRS None
3 1PVS 7HP 1.77305
4 2BTM PGA 1.98413
5 4P25 FUC GAL NAG FUC 1.98676
6 5EYY MDM 2.04082
7 2JKG PRO PRO PRO PRO PRO PRO PRO PRO 2.23464
8 1BW9 PPY 2.24719
9 1C1X HFA 2.25352
10 5W6Y TRP 2.53165
11 5GOP FRU 2.60304
12 5GOO FRU 2.60304
13 2CUN 3PG 2.68293
14 5TH5 MET 3.04183
15 2P3V SRT 3.125
16 5EYW PGA 3.21285
17 3QH2 3NM 3.61991
18 5JDA AMP 3.62117
19 5JVB 2PO 4.28571
20 2J0W ASP 4.67706
21 1XHL TNE 4.7138
22 6BVE PGA 5.71429
23 1C3X 8IG 6.1082
24 1QS0 TDP 6.38821
25 5WHU SIA GAL GLC 6.71141
26 3CM2 X23 6.92308
27 2FCU AKG 7.66773
28 1YFS ALA 8.17204
29 4YMZ 13P 8.36653
30 6F3G CJN 8.47458
31 5FQD LVY 8.79765
32 5FH7 5XL 9.67742
33 2J9D ADP 10.084
34 5Y02 MXN 11.215
35 1GXS BEZ 18.1481
36 1XXA ARG 26.9231
Pocket No.: 3; Query (leader) PDB : 2IHT; Ligand: TPP; Similar sites found with APoc: 16
This union binding pocket(no: 3) in the query (biounit: 2iht.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5A1S FLC 2.23214
2 5NC1 NAG 2.53165
3 2WW5 CHT 2.5641
4 5YRG BGC GLC 2.8169
5 1WNB BTL 3.0303
6 1GPM AMP 3.04762
7 4WOE 3S5 3.14136
8 2AJ4 GLA 3.4904
9 2OEM 1AE 4.60048
10 3T1A 5MA 4.79574
11 5FPE 3TR 4.90956
12 1UI0 URA 5.36585
13 4P87 4NP 7.73067
14 4INB 1F6 8.21918
15 5FII PHE 8.82353
16 4L50 D8X 10.1504
Pocket No.: 4; Query (leader) PDB : 2IHT; Ligand: TPP; Similar sites found with APoc: 13
This union binding pocket(no: 4) in the query (biounit: 2iht.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5XLA SIA 2.7833
2 2HIM ASP 3.07263
3 5TE1 7A2 3.31588
4 3KCC CMP 3.46154
5 5MB4 NAG 3.49127
6 4WOH 4NP 4.21687
7 1SW0 PGA 4.43548
8 1UOU CMU 4.88656
9 1SQL GUN 7.53425
10 2UVO NDG 8.18713
11 1H5S TMP 8.19113
12 6B8O PSF 10.0592
13 1MFI FHC 14.9123
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