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Receptor
PDB id Resolution Class Description Source Keywords
3IAA 2.51 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...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IAA 2.51 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 1443 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 1205 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 1039 families.
1 3IAA - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TYD; Similar ligands found: 87
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 1JB 0.682353 0.932432
7 TRH 0.682353 0.932432
8 3R2 0.682353 0.92
9 18T 0.682353 0.932432
10 TDX 0.682353 0.945205
11 ATY 0.670886 0.945205
12 3YN 0.666667 0.932432
13 DWN 0.666667 0.907895
14 T3Q 0.666667 0.907895
15 T3F 0.666667 0.907895
16 TBD 0.662338 0.958904
17 T46 0.659091 0.932432
18 0N2 0.659091 0.896104
19 AZD 0.654321 0.907895
20 MMF 0.651685 0.907895
21 0FX 0.651685 0.907895
22 THM 0.641791 0.873239
23 LLT 0.641791 0.873239
24 QDM 0.637363 0.896104
25 JHZ 0.630435 0.884615
26 1YF 0.630435 0.92
27 AKM 0.630435 0.886076
28 FNF 0.630435 0.92
29 4TG 0.623656 0.92
30 DT DT DT 0.616279 0.917808
31 DUD 0.61039 0.957143
32 UFP 0.6 0.905405
33 0DN 0.6 0.833333
34 DT DT DT DT DT 0.582418 0.945205
35 QUH 0.58 0.907895
36 FUH 0.58 0.907895
37 T5A 0.572816 0.841463
38 BRU 0.571429 0.905405
39 5HU 0.571429 0.971831
40 DT DT PST 0.569892 0.87013
41 FDM 0.564103 0.918919
42 5IU 0.564103 0.905405
43 NYM 0.564103 0.958333
44 T3P 0.56 0.943662
45 THP 0.556962 0.971429
46 D3T 0.542169 0.971831
47 DUT 0.542169 0.957143
48 ATM 0.542169 0.894737
49 TXS 0.538462 0.789474
50 YYY 0.536585 0.891892
51 T3S 0.525 0.789474
52 BVP 0.52381 0.944444
53 ABT 0.521739 0.884615
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 2DT 0.5 0.957747
59 TPE 0.5 0.894737
60 T4K 0.5 0.853659
61 DT ME6 DT 0.5 0.87013
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 DU 0.469136 0.942857
67 UMP 0.469136 0.942857
68 8GD 0.467391 0.829268
69 WMJ 0.452632 0.761905
70 DUP 0.449438 0.930556
71 D4T 0.449438 0.928571
72 6U4 0.447917 0.848101
73 ADS THS THS THS 0.444444 0.758621
74 DDN 0.439024 0.942857
75 3DT 0.428571 0.835616
76 UC5 0.425287 0.943662
77 ID2 0.423077 0.8
78 DT MA7 DT 0.420635 0.797619
79 8DG 0.418367 0.829268
80 DUN 0.41573 0.930556
81 5GW 0.410526 0.878378
82 DCM 0.406977 0.878378
83 DC 0.406977 0.878378
84 DT DC 0.405405 0.833333
85 74W 0.4 0.732558
86 74X 0.4 0.732558
87 D4M 0.4 0.914286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IAA; Ligand: TYD; Similar sites found with APoc: 82
This union binding pocket(no: 1) in the query (biounit: 3iaa.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3UVD MB3 None
2 5XVS UDP 1.05541
3 5YLF BGC 1.49701
4 1TZD ADP 1.81818
5 4R8L ASP 1.81818
6 2OG2 MLI 1.94986
7 4TQK NAG 1.97044
8 1XV5 UDP 1.99501
9 5A1S FLC 2.16346
10 2EAE FUL 2.16346
11 2Z9V PXM 2.29592
12 4JGT PYR 2.34114
13 4D86 ADP 2.40964
14 5K0A FAD 2.42424
15 2Q37 3AL 2.76243
16 5W8X UDP 2.87958
17 3BEO UDP 2.93333
18 2QV7 ADP 2.96736
19 1P4V GLY 3.05085
20 5JBX MLI 3.06513
21 1VEM GLC GLC 3.125
22 1A8U BEZ 3.2491
23 5BRP PNG 3.36538
24 3G5N PB2 3.36538
25 4X1T UDP 3.43137
26 2V7O DRN 3.57143
27 5IM3 DTP 3.60577
28 4DC2 ADE 3.78788
29 1UNH IXM 3.84615
30 3D9F FAD 3.84615
31 3D9F N6C 3.84615
32 4A4X JUP 3.94265
33 4L80 OXL 4.02299
34 5ENZ UDP 4.15584
35 4O48 ASP 4.21687
36 6AM8 PLT 4.29293
37 4BCQ TJF 4.31894
38 1RZU ADP 4.32692
39 1CY2 TMP 4.32692
40 4GKV NAD 4.46429
41 1M26 GAL A2G 4.51128
42 2VCH UDP 4.56731
43 3S2U UD1 4.65753
44 4RPL 3UC 5.01253
45 4RPL FAD 5.01253
46 5X20 AOT 5.12821
47 3NEM ATP 5.52885
48 5N5S NAP 5.52885
49 4FHT DHB 5.73248
50 2HIM ASN 6.14525
51 3DLS ADP 6.26866
52 3HBN UDP 6.38298
53 4L9Z OXL 6.48968
54 2P3V SRT 6.73077
55 2J73 GLC GLC GLC 6.79612
56 2GEK GDP 6.89655
57 3GF4 FAD 6.92308
58 3GF4 UPG 6.92308
59 2Z48 A2G 6.97115
60 2Z49 AMG 6.97115
61 2Z48 NGA 6.97115
62 2C1X UDP 7.21154
63 2DUA OXL 7.21154
64 4PQG UDP 7.45192
65 2ZWI C5P 7.5067
66 2B99 RDL 7.69231
67 5YKT PMP 7.69231
68 6BK3 UDP 7.93269
69 5V2J UDP 8.41346
70 5V2J 7WV 8.41346
71 4NES UDP 8.55615
72 2ZV2 609 8.72483
73 3UYK 0CX 9.30233
74 1RRV TYD 9.61539
75 4YMJ 4EJ 10.5263
76 3HBF UDP 10.8173
77 2ACV UDP 10.8173
78 3HBF MYC 10.8173
79 3H4T UDP 12.2596
80 5HVJ ANP 14.9206
81 4RIF 3R2 15.1442
82 5L0U 660 19.0476
Pocket No.: 2; Query (leader) PDB : 3IAA; Ligand: TYD; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 3iaa.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5ZXD ATP 1.20192
2 5AOG IAC 1.62866
3 3X01 AMP 2.29008
4 1PCA CIT 2.72953
5 2F2U M77 2.73632
6 3GUZ PAF 2.84091
7 4Z24 FAD 2.88462
8 1LLU NAD 2.92398
9 1R37 NAD 3.17003
10 3WLE NAD 3.51906
11 6F3G CJN 3.60577
12 1W2D ADP 3.77358
13 4PU6 ASP 3.81679
14 2IMP LAC 4.08654
15 1EU8 TRE 4.40098
16 1F6D UDP 4.56731
17 6AC9 ANP 4.59459
18 2PI8 NAG NAG NAG NAG NAG NAG 4.63768
19 2HIM ASP 6.14525
20 6AYU F6P 6.34006
21 2WTX VDO 9.61539
22 2WTX UDP 9.61539
23 1NLM UD1 10.989
24 5M45 AMP 11.9048
Pocket No.: 3; Query (leader) PDB : 3IAA; Ligand: TYD; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3IAA; Ligand: TYD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3iaa.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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