Receptor
PDB id Resolution Class Description Source Keywords
3ICV 1.49 Å EC: 3.1.1.3 STRUCTURAL CONSEQUENCES OF A CIRCULAR PERMUTATION ON LIPASE CANDIDA ANTARTICA CANDIDA ANTARCTICA CIRCULAR PERMUTATION CLEAVAGE ON PAIR OF BASIC RESIDUES GLYCOPROTEIN HYDROLASE LIPID DEGRADATION ZYMOGEN DISULF
Ref.: STRUCTURAL REDESIGN OF LIPASE B FROM CANDIDA ANTARC CIRCULAR PERMUTATION AND INCREMENTAL TRUNCATION. J.MOL.BIOL. V. 393 191 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTB A:403;
Invalid;
none;
submit data
209.24 C8 H19 N O5 C(CO)...
NAG A:401;
A:402;
Valid;
Valid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ICV 1.49 Å EC: 3.1.1.3 STRUCTURAL CONSEQUENCES OF A CIRCULAR PERMUTATION ON LIPASE CANDIDA ANTARTICA CANDIDA ANTARCTICA CIRCULAR PERMUTATION CLEAVAGE ON PAIR OF BASIC RESIDUES GLYCOPROTEIN HYDROLASE LIPID DEGRADATION ZYMOGEN DISULF
Ref.: STRUCTURAL REDESIGN OF LIPASE B FROM CANDIDA ANTARC CIRCULAR PERMUTATION AND INCREMENTAL TRUNCATION. J.MOL.BIOL. V. 393 191 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3ICW - NAG C8 H15 N O6 CC(=O)N[C@....
2 3ICV - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3ICW - NAG C8 H15 N O6 CC(=O)N[C@....
2 3ICV - NAG C8 H15 N O6 CC(=O)N[C@....
3 1LBT - T80 C29 H58 O7 CCCCCCCCCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3ICW - NAG C8 H15 N O6 CC(=O)N[C@....
2 3ICV - NAG C8 H15 N O6 CC(=O)N[C@....
3 1LBT - T80 C29 H58 O7 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG; Similar ligands found: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG 1 1
2 HSQ 1 1
3 NGA 1 1
4 A2G 1 1
5 NDG 1 1
6 BM3 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 GAL NGA A2G 0.614035 0.816327
11 STZ 0.612245 0.65
12 16G 0.591837 0.735849
13 BMX 0.591837 0.735849
14 4QY 0.591837 0.735849
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NAG GDL 0.54386 0.833333
18 CBS 0.54386 0.833333
19 CBS CBS 0.54386 0.833333
20 NAG NDG 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 2F8 0.530612 0.909091
24 MAG 0.530612 0.909091
25 NLC 0.517857 0.888889
26 GAL NDG 0.517857 0.888889
27 NDG GAL 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 MAN NAG 0.508772 0.888889
32 4UZ 0.508475 0.808511
33 NDG NAG NAG 0.508197 0.816327
34 CTO 0.508197 0.816327
35 NAG NAG NDG 0.508197 0.816327
36 NAG NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
38 NDG NAG NAG NDG 0.508197 0.816327
39 NAG NAG NAG NAG 0.508197 0.816327
40 NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NDG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 NDG NAG NAG NDG NAG 0.508197 0.816327
44 NDG NAG NAG NAG 0.508197 0.816327
45 NAG NAG NAG NAG NDG 0.508197 0.816327
46 NAG NAG NAG NAG NAG 0.508197 0.816327
47 NBG 0.5 0.951219
48 MQG 0.5 0.698113
49 A2G GAL 0.491228 0.888889
50 GAL A2G 0.491228 0.888889
51 GAL NGA 0.491228 0.888889
52 AMU 0.490909 0.930233
53 GN1 0.490566 0.754717
54 NG1 0.490566 0.754717
55 NDG NAG 0.47541 0.816327
56 NAG GAL 0.474576 0.888889
57 NGA GAL 0.474576 0.888889
58 NAG FUC 0.474576 0.866667
59 GAL NAG 0.474576 0.888889
60 NAG GAL NAG 0.455882 0.833333
61 FUC NAG 0.45 0.888889
62 3YW 0.448276 0.930233
63 GLA GAL NAG 0.446154 0.888889
64 MAN BMA NAG 0.446154 0.888889
65 NAG GAL GAL 0.446154 0.888889
66 FUL GAL NAG 0.426471 0.869565
67 G6S NAG 0.426471 0.677966
68 DR2 0.426471 0.869565
69 FUC GAL NDG 0.426471 0.869565
70 FUC GAL NAG 0.426471 0.869565
71 NDG GAL FUC 0.426471 0.869565
72 GYU 0.42623 0.740741
73 TNR 0.42623 0.833333
74 NAG BDP 0.421875 0.851064
75 NAG MBG 0.419355 0.851064
76 NGA GAL BGC 0.41791 0.888889
77 NAG NAG 0.415385 0.784314
78 AZC 0.415094 0.795918
79 SN5 SN5 0.412698 0.705882
80 MBG A2G 0.412698 0.851064
81 A2G MBG 0.412698 0.851064
82 HS2 0.411765 0.8125
83 5AX 0.411765 0.866667
84 6ZC 0.409091 0.655738
85 LEC 0.409091 0.655738
86 GAL BGC NAG GAL 0.408451 0.888889
87 TCG 0.408451 0.689655
88 CTO TMX 0.408451 0.689655
89 NAG NAG NAG NAG NAG NAG NAG 0.407895 0.740741
90 BMA 0.404762 0.7
91 WOO 0.404762 0.7
92 ALL 0.404762 0.7
93 GLA 0.404762 0.7
94 MAN 0.404762 0.7
95 GAL 0.404762 0.7
96 GLC 0.404762 0.7
97 GXL 0.404762 0.7
98 GIV 0.404762 0.7
99 BGC 0.404762 0.7
100 NAG AMU 0.402778 0.8
101 NAG MUB 0.402778 0.8
102 A2G GAL FUC 0.4 0.869565
103 DR3 0.4 0.869565
104 NAG GAL FUC 0.4 0.869565
105 FUC GL0 A2G 0.4 0.869565
106 A2G GLA FUC 0.4 0.869565
107 FUC GAL A2G 0.4 0.869565
108 NGA GAL FUC 0.4 0.869565
109 FUC GLA A2G 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ICV; Ligand: NAG; 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: 3icv.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3ICV; Ligand: NAG; Similar sites found: 53
This union binding pocket(no: 2) in the query (biounit: 3icv.bio1) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3TKA CTN 0.01669 0.40264 0.949367
2 1IYE PGU 0.02847 0.44021 1.2945
3 3N5O GSH 0.01696 0.43055 2.12766
4 1V5F FAD 0.00849 0.53727 2.21519
5 1V5F TPP 0.00849 0.53727 2.21519
6 3DAG FEG 0.007152 0.47188 2.21519
7 1FP1 SAH 0.01254 0.43578 2.21519
8 3AHC TPP 0.03512 0.41715 2.21519
9 2VWT PYR 0.01059 0.42245 2.24719
10 3Q3C NAD 0.01666 0.47298 2.34114
11 2H6B 3C4 0.0003325 0.59696 2.4
12 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.03166 0.43915 2.53165
13 4RNX FMN 0.03638 0.43571 2.53165
14 2ZJ3 G6P 0.0481 0.41417 2.53165
15 4RNV FMN 0.04759 0.4081 2.53165
16 3TXO 07U 0.039 0.40046 2.53165
17 2PT9 S4M 0.008906 0.46235 2.8481
18 2PT9 2MH 0.01284 0.46235 2.8481
19 2WQP WQP 0.03334 0.42451 2.8481
20 1Y7I SAL 0.01728 0.42817 2.98507
21 1C4U IH1 0.02857 0.42141 3.0888
22 4WVJ MAL 0.0245 0.40197 3.16456
23 4BI7 PGA 0.01544 0.42649 3.50195
24 4G10 GSH 0.0006379 0.52366 3.77358
25 3KJI ADP 0.001103 0.5047 4.43038
26 3O03 NAP 0.01049 0.45864 4.811
27 1L1Q 9DA 0.02106 0.43317 4.83871
28 4IS0 GDS 0.0008332 0.51773 4.97925
29 4IS0 1R4 0.001133 0.51773 4.97925
30 2PWY SAH 0.01478 0.46198 5.03876
31 3DDN HPV 0.007164 0.44246 5.06329
32 1SBZ FMN 0.0295 0.4409 5.07614
33 2F7C CCU 0.0004658 0.52246 5.15021
34 1VR0 3SL 0.01125 0.42989 5.26316
35 3WJP ANP 0.02519 0.41953 5.37975
36 2HCR AMP 0.04355 0.40983 5.6962
37 1X54 4AD 0.01565 0.44277 6.01266
38 1G0V NAG 0.01702 0.40202 6.01266
39 3IO3 ADP 0.02103 0.44362 6.32911
40 4UOH ADP 0.01068 0.42962 6.62252
41 3ZY6 GFB 0.04589 0.40855 6.64557
42 1JA9 PYQ 0.04965 0.4402 6.93431
43 1NPL MAN 0.03735 0.4402 7.33945
44 2B82 ADN 0.02995 0.42396 7.58294
45 3QDX CBS 0.03731 0.40524 7.69231
46 4LNL 2BO 0.0385 0.4061 8.22785
47 4LNL 2BK 0.0385 0.4061 8.22785
48 1TU3 GNP 0.0282 0.4334 8.86076
49 2W1A TSA 0.01174 0.43307 10
50 4G1V FAD 0.02527 0.43986 10.2757
51 1IS3 LAT 0.01646 0.42111 10.3704
52 2P1M IHP 0.04892 0.4144 11.3924
53 5ALC TIQ 0.01865 0.4402 14.1026
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