Receptor
PDB id Resolution Class Description Source Keywords
3IAA 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CALG2, CALICHEAMICIN GLYCOSYLTRANSFERAS BOUND FORM MICROMONOSPORA ECHINOSPORA GLYCOSYLTRANSFERASE CALICHEAMICIN CALG2 TDP ENEDIYNE TR
Ref.: COMPLETE SET OF GLYCOSYLTRANSFERASE STRUCTURES IN T CALICHEAMICIN BIOSYNTHETIC PATHWAY REVEALS THE ORIG REGIOSPECIFICITY. PROC.NATL.ACAD.SCI.USA V. 108 17649 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TYD A:398;
B:398;
Valid;
Valid;
none;
none;
submit data
402.188 C10 H16 N2 O11 P2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IAA 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CALG2, CALICHEAMICIN GLYCOSYLTRANSFERAS BOUND FORM MICROMONOSPORA ECHINOSPORA GLYCOSYLTRANSFERASE CALICHEAMICIN CALG2 TDP ENEDIYNE TR
Ref.: COMPLETE SET OF GLYCOSYLTRANSFERASE STRUCTURES IN T CALICHEAMICIN BIOSYNTHETIC PATHWAY REVEALS THE ORIG REGIOSPECIFICITY. PROC.NATL.ACAD.SCI.USA V. 108 17649 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3IAA - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3IAA - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3IAA - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TYD; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 TYD 1 1
2 TTP 0.884058 1
3 TMP 0.80597 0.985714
4 TLO 0.716049 0.945205
5 DAU 0.694118 0.932432
6 18T 0.682353 0.932432
7 TDX 0.682353 0.945205
8 3R2 0.682353 0.92
9 1JB 0.682353 0.932432
10 TRH 0.682353 0.932432
11 ATY 0.670886 0.945205
12 3YN 0.666667 0.932432
13 DWN 0.666667 0.907895
14 T3F 0.666667 0.907895
15 T3Q 0.666667 0.907895
16 TBD 0.662338 0.958904
17 0N2 0.659091 0.896104
18 T46 0.659091 0.932432
19 AZD 0.654321 0.907895
20 MMF 0.651685 0.907895
21 0FX 0.651685 0.907895
22 LLT 0.641791 0.873239
23 THM 0.641791 0.873239
24 QDM 0.637363 0.896104
25 AKM 0.630435 0.886076
26 FNF 0.630435 0.92
27 JHZ 0.630435 0.884615
28 1YF 0.630435 0.92
29 4TG 0.623656 0.92
30 DUD 0.61039 0.957143
31 0DN 0.6 0.833333
32 UFP 0.6 0.905405
33 DT DT DT DT DT 0.582418 0.945205
34 QUH 0.58 0.907895
35 FUH 0.58 0.907895
36 T5A 0.572816 0.841463
37 5HU 0.571429 0.971831
38 BRU 0.571429 0.905405
39 FDM 0.564103 0.918919
40 NYM 0.564103 0.958333
41 5IU 0.564103 0.905405
42 DT DT PST 0.56383 0.881579
43 T3P 0.56 0.943662
44 THP 0.556962 0.971429
45 ATM 0.542169 0.894737
46 D3T 0.542169 0.971831
47 DUT 0.542169 0.957143
48 TXS 0.538462 0.789474
49 YYY 0.536585 0.891892
50 T3S 0.525 0.789474
51 BVP 0.52381 0.944444
52 ABT 0.521739 0.884615
53 DT DT DT 0.511364 0.878378
54 D4D 0.506024 0.928571
55 7SG 0.504274 0.864198
56 TQP 0.504274 0.864198
57 T5K 0.5 0.853659
58 TPE 0.5 0.894737
59 DT ME6 DT 0.5 0.87013
60 T4K 0.5 0.853659
61 2DT 0.5 0.957747
62 4TA 0.486486 0.807229
63 DCP 0.477273 0.891892
64 8DD 0.473118 0.8125
65 AZZ 0.469136 0.779221
66 UMP 0.469136 0.942857
67 DU 0.469136 0.942857
68 8GD 0.467391 0.829268
69 WMJ 0.452632 0.761905
70 D4T 0.449438 0.928571
71 DUP 0.449438 0.930556
72 6U4 0.447917 0.848101
73 DDN 0.439024 0.942857
74 3DT 0.428571 0.835616
75 UC5 0.425287 0.943662
76 ID2 0.423077 0.8
77 DT MA7 DT 0.420635 0.797619
78 8DG 0.418367 0.829268
79 DUN 0.41573 0.930556
80 DUT MG 0.413043 0.864865
81 5GW 0.410526 0.878378
82 DC 0.406977 0.878378
83 DCM 0.406977 0.878378
84 DT DC 0.405405 0.833333
85 ADS THS THS THS 0.403361 0.767442
86 74W 0.4 0.732558
87 D4M 0.4 0.914286
88 74X 0.4 0.732558
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IAA; Ligand: TYD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3iaa.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3IAA; Ligand: TYD; Similar sites found: 47
This union binding pocket(no: 2) in the query (biounit: 3iaa.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UVD MB3 0.01939 0.40778 None
2 1TZD ADP 0.0227 0.40007 1.81818
3 1XV5 UDP 0.007176 0.4086 1.99501
4 3X01 AMP 0.02913 0.40032 2.29008
5 2Z9V PXM 0.01166 0.41931 2.29592
6 4JGT PYR 0.019 0.40948 2.34114
7 2Q37 3AL 0.01632 0.41345 2.76243
8 3GUZ PAF 0.02586 0.40062 2.84091
9 3BEO UDP 0.001619 0.43783 2.93333
10 2QV7 ADP 0.008156 0.40608 2.96736
11 1P4V GLY 0.01698 0.41371 3.05085
12 1R37 NAD 0.01342 0.40457 3.17003
13 1A8U BEZ 0.02315 0.40296 3.2491
14 4X1T UDP 0.00006717 0.46736 3.43137
15 2V7O DRN 0.01775 0.4056 3.57143
16 1W2D ADP 0.0185 0.40067 3.77358
17 4PU6 ASP 0.01979 0.40749 3.81679
18 4A4X JUP 0.006462 0.40846 3.94265
19 2IMP LAC 0.01946 0.40261 4.08654
20 5ENZ UDP 0.005172 0.41128 4.15584
21 1RZU ADP 0.01585 0.40395 4.32692
22 2VCH UDP 0.000001124 0.57634 4.56731
23 1F6D UDP 0.01841 0.40076 4.56731
24 3S2U UD1 0.0006291 0.43671 4.65753
25 4RPL 3UC 0.03188 0.40995 5.01253
26 2Z49 AMG 0.001082 0.44826 6.97115
27 2Z48 NGA 0.005252 0.42527 6.97115
28 2Z48 A2G 0.009208 0.42132 6.97115
29 4PQG UDP 0.001644 0.42539 7.45192
30 2ZWI C5P 0.01571 0.40413 7.5067
31 5TME UDP 0.0000003241 0.63127 7.93269
32 5V2J 7WV 0.000003909 0.55838 8.41346
33 5V2J UDP 0.000003909 0.55838 8.41346
34 4NES UDP 0.004195 0.40014 8.55615
35 3UYK 0CX 0.001061 0.45551 9.30233
36 1RRV TYD 0.00001816 0.51964 9.61539
37 2WTX UDP 0.01339 0.40571 9.61539
38 2WTX VDO 0.01412 0.40571 9.61539
39 4YMJ 4EJ 0.02047 0.40831 10.5263
40 2ACV UDP 0.000004524 0.56022 10.8173
41 3HBF UDP 0.000005676 0.52949 10.8173
42 3HBF MYC 0.00002441 0.42046 10.8173
43 1NLM UD1 0.00644 0.40707 10.989
44 3H4T UDP 0.00002938 0.50169 12.2596
45 5HVJ ANP 0.01574 0.41343 14.9206
46 4RIF 3R2 0.000007703 0.53766 15.1442
47 5L0U 660 0.003732 0.41884 19.0476
Pocket No.: 3; Query (leader) PDB : 3IAA; Ligand: TYD; 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: 3iaa.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3IAA; Ligand: TYD; Similar sites found: 9
This union binding pocket(no: 4) in the query (biounit: 3iaa.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OG2 MLI 0.02788 0.40209 1.94986
2 5BRP PNG 0.01471 0.40786 3.36538
3 4BCQ TJF 0.01582 0.40222 4.31894
4 3NEM ATP 0.01566 0.40243 5.52885
5 4FHT DHB 0.02219 0.40555 5.73248
6 3HBN UDP 0.004907 0.403 6.38298
7 2P3V SRT 0.009257 0.42459 6.73077
8 2J73 GLC GLC GLC 0.03314 0.40057 6.79612
9 2ZV2 609 0.01433 0.4043 8.72483
Feedback