Receptor
PDB id Resolution Class Description Source Keywords
3AY6 2.1 Å EC: 1.1.1.47 CRYSTAL STRUCTURE OF BACILLUS MEGATERIUM GLUCOSE DEHYDROGENA MUTANT IN COMPLEX WITH NADH AND D-GLUCOSE BACILLUS MEGATERIUM ROSSMANN FOLD OXIDATION-REDUCTION PROCESS NUCLEOTIDE BINDICYTOSOL OXIDOREDUCTASE
Ref.: STRUCTURE-GUIDED MUTAGENESIS FOR THE IMPROVEMENT OF SUBSTRATE SPECIfiCITY OF BACILLUS MEGATERIUM 1-DEHYDROGENASE IV FEBS J. V. 279 3264 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC A:262;
B:262;
C:262;
D:262;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
CL A:264;
B:264;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
NAI A:263;
B:263;
C:263;
D:263;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
665.441 C21 H29 N7 O14 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AY6 2.1 Å EC: 1.1.1.47 CRYSTAL STRUCTURE OF BACILLUS MEGATERIUM GLUCOSE DEHYDROGENA MUTANT IN COMPLEX WITH NADH AND D-GLUCOSE BACILLUS MEGATERIUM ROSSMANN FOLD OXIDATION-REDUCTION PROCESS NUCLEOTIDE BINDICYTOSOL OXIDOREDUCTASE
Ref.: STRUCTURE-GUIDED MUTAGENESIS FOR THE IMPROVEMENT OF SUBSTRATE SPECIfiCITY OF BACILLUS MEGATERIUM 1-DEHYDROGENASE IV FEBS J. V. 279 3264 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3AY6 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
2 3AUU - BGC C6 H12 O6 C([C@@H]1[....
3 3AUT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3AY6 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
2 3AUU - BGC C6 H12 O6 C([C@@H]1[....
3 3AUT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
4 1RWB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1GCO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1G6K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 1GEE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1E6W - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1E3S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 3A28 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 3SJU - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1X7H - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1W4Z - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 2RHR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 3RI3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 2RHC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1Q7B Kd = 3.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 1Q7C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
12 1GEG - GLC C6 H12 O6 C([C@@H]1[....
13 4N5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 4QEC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4QED - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3AY6 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3AUU - BGC C6 H12 O6 C([C@@H]1[....
18 3AUT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
19 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
20 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
21 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
22 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
23 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
24 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
25 4NBT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 1IPF - TNE C8 H13 N O CN1[C@H]2C....
27 5OVK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
28 1NFQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
29 6CI9 - F3V C3 H7 N O CC(=O)CN
30 2ZTU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 2ZTM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 1X1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 5O72 Ki = 23 nM 9MH C18 H14 F N3 O3 c1cc(cc2c1....
34 5HS6 - J3Z C18 H22 O2 C[C@]12CC[....
35 5L7W Ki = 11 nM 6QU C18 H11 F2 N O4 c1cc(c(c(c....
36 5O6O Ki = 58 nM 9MB C17 H11 F2 N O3 c1cc(c(c(c....
37 5ICM - GLC C6 H12 O6 C([C@@H]1[....
38 5O7C Ki = 9 nM 9N2 C17 H9 F N2 O2 c1cc(cc2c1....
39 5JS6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 5JSF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 4JP3 - CIT C6 H8 O7 C(C(=O)O)C....
42 4NBW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 2Q2Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 1DOH Ki = 2.4 nM NID C9 H5 N O3 c1cc2c(c(c....
45 4ITU - 1HS C5 H12 O4 S2 C[C@@H](CS....
46 4RF2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 1GCO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
48 1G6K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
49 1GEE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 5EPO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
51 4URE - 1PS C8 H11 N O3 S c1cc[n+](c....
52 4URF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
54 5OJI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
55 4FN4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 5WUW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
57 2EWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 2B4Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
59 6F9Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 3AI2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 1IY8 Ki = 23.8 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 4CR7 - MAN C6 H12 O6 C([C@@H]1[....
63 5ITV - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
64 1FMC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
65 1AHH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 5B4V - DXX C4 H6 O4 CC(C(=O)O)....
67 5B4U - MLA C3 H4 O4 C(C(=O)O)C....
68 5FF9 ic50 = 5230 uM AEF C8 H11 N O c1cc(ccc1C....
69 5FFF ic50 = 425 uM 5XC C8 H6 O3 c1cc2c(cc1....
70 5THQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
71 1AE1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
72 1PR9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
73 1WNT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 2BGM - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
75 2GDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
76 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
77 3QWI ic50 = 2.8 uM CUE C15 H8 O5 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 WOO 1 1
2 GLC 1 1
3 BGC 1 1
4 ALL 1 1
5 BMA 1 1
6 GXL 1 1
7 GIV 1 1
8 GAL 1 1
9 MAN 1 1
10 GLA 1 1
11 Z6J 0.653846 0.866667
12 32O 0.653846 0.866667
13 RIB 0.653846 0.866667
14 FUB 0.653846 0.866667
15 AHR 0.653846 0.866667
16 MLB 0.511628 0.848485
17 GLC GLC 0.511628 0.848485
18 BGC GLC 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 BMA GLA 0.511628 0.848485
23 GLA BGC 0.511628 0.848485
24 MAN MAN 0.511628 0.848485
25 GLA GLC 0.511628 0.848485
26 BMA MAN 0.511628 0.848485
27 GAL GLC 0.511628 0.848485
28 GAL GAL 0.511628 0.848485
29 LAK 0.511628 0.848485
30 GLC BGC 0.511628 0.848485
31 YDR 0.5 0.8
32 GLC GLC GLC GLC BGC 0.488889 0.848485
33 GLC GLC GLC 0.488889 0.848485
34 MAN MAN MAN 0.488889 0.848485
35 BMA MAN MAN 0.488889 0.848485
36 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
37 EMZ 0.472222 0.794118
38 BG6 0.461538 0.675
39 BGP 0.461538 0.675
40 G6P 0.461538 0.675
41 M6P 0.461538 0.675
42 M6D 0.461538 0.675
43 A6P 0.461538 0.675
44 GAF 0.457143 0.875
45 SHG 0.457143 0.875
46 2FG 0.457143 0.875
47 G2F 0.457143 0.875
48 2H5 0.457143 0.875
49 GCS 0.457143 0.777778
50 1GN 0.457143 0.777778
51 X6X 0.457143 0.777778
52 PA1 0.457143 0.777778
53 95Z 0.457143 0.777778
54 G3F 0.457143 0.875
55 NGR 0.454545 0.848485
56 MAL 0.454545 0.848485
57 MAN GLC 0.454545 0.848485
58 GAL BGC 0.454545 0.848485
59 GLA GLA 0.454545 0.848485
60 BGC BMA 0.454545 0.848485
61 M3M 0.454545 0.848485
62 GLA GAL 0.454545 0.848485
63 MAB 0.454545 0.848485
64 GLC GAL 0.454545 0.848485
65 B2G 0.454545 0.848485
66 LBT 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 LAT 0.454545 0.848485
69 BGC GAL 0.454545 0.848485
70 CBI 0.454545 0.848485
71 CBK 0.454545 0.848485
72 N9S 0.454545 0.848485
73 LB2 0.454545 0.848485
74 3MG 0.444444 0.875
75 TCB 0.444444 0.8
76 GLC SGC 0.444444 0.8
77 YIO 0.441176 0.870968
78 2GS 0.432432 0.875
79 2M4 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 MAN BMA BMA 0.416667 0.848485
84 BMA MAN BMA 0.416667 0.848485
85 CTR 0.416667 0.848485
86 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
87 GLA GAL BGC 0.416667 0.848485
88 CE5 0.416667 0.848485
89 MLR 0.416667 0.848485
90 CE6 0.416667 0.848485
91 MT7 0.416667 0.848485
92 BMA BMA BMA 0.416667 0.848485
93 GLC BGC BGC BGC BGC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BGC BGC BGC BGC BGC 0.416667 0.848485
96 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
97 BGC GLC GLC 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 MAN BMA BMA BMA BMA 0.416667 0.848485
100 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
101 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
102 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
103 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 CTT 0.416667 0.848485
107 GLA GAL GLC 0.416667 0.848485
108 MTT 0.416667 0.848485
109 GLC BGC BGC BGC 0.416667 0.848485
110 GLC GLC BGC 0.416667 0.848485
111 CEY 0.416667 0.848485
112 B4G 0.416667 0.848485
113 CE8 0.416667 0.848485
114 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
115 GAL FUC 0.416667 0.848485
116 DXI 0.416667 0.848485
117 GLC BGC GLC 0.416667 0.848485
118 CT3 0.416667 0.848485
119 GAL GAL GAL 0.416667 0.848485
120 GLC GLC GLC GLC GLC 0.416667 0.848485
121 BGC BGC BGC BGC 0.416667 0.848485
122 BGC BGC BGC 0.416667 0.848485
123 BGC BGC GLC 0.416667 0.848485
124 CEX 0.416667 0.848485
125 GLC GAL GAL 0.416667 0.848485
126 BGC GLC GLC GLC GLC 0.416667 0.848485
127 GLC BGC BGC 0.416667 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 SGC SGC BGC 0.408163 0.8
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 TRE 0.405405 0.848485
135 NDG 0.404762 0.7
136 NGA 0.404762 0.7
137 NAG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 BM3 0.404762 0.7
141 FUB AHR AHR 0.4 0.764706
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Ligand no: 2; Ligand: NAI; Similar ligands found: 262
No: Ligand ECFP6 Tc MDL keys Tc
1 NAI 1 1
2 0WD 0.814815 0.986842
3 NDP 0.803738 0.986842
4 AP0 0.743119 0.961039
5 NMN AMP PO4 0.704348 0.960526
6 NAX 0.663717 0.961538
7 A2D 0.659574 0.933333
8 80F 0.65 0.925926
9 6V0 0.649123 0.986842
10 TXE 0.62931 0.948052
11 BA3 0.628866 0.933333
12 AP5 0.622449 0.933333
13 B4P 0.622449 0.933333
14 TXD 0.62069 0.923077
15 AR6 0.613861 0.907895
16 APR 0.613861 0.907895
17 EAD 0.609375 0.961538
18 SAP 0.607843 0.8625
19 AGS 0.607843 0.8625
20 ADP 0.606061 0.907895
21 HEJ 0.60396 0.907895
22 50T 0.60396 0.871795
23 ATP 0.60396 0.907895
24 AN2 0.6 0.896104
25 AT4 0.6 0.873418
26 A22 0.598131 0.921053
27 AQP 0.598039 0.907895
28 5FA 0.598039 0.907895
29 M33 0.594059 0.896104
30 CA0 0.594059 0.909091
31 AD9 0.592233 0.884615
32 NAJ PZO 0.592 0.935897
33 P1H 0.590909 0.9375
34 ACP 0.588235 0.884615
35 4AD 0.587156 0.886076
36 A1R 0.587156 0.851852
37 PRX 0.582524 0.8375
38 ANP 0.580952 0.884615
39 3OD 0.580357 0.909091
40 SRP 0.579439 0.873418
41 ADX 0.578431 0.821429
42 OAD 0.576577 0.909091
43 5AL 0.575472 0.896104
44 NAJ PYZ 0.573643 0.890244
45 A3R 0.572727 0.851852
46 ADJ 0.569106 0.890244
47 UP5 0.566667 0.960526
48 ACQ 0.566038 0.884615
49 9X8 0.5625 0.8625
50 A 0.561224 0.881579
51 AMP 0.561224 0.881579
52 ATF 0.555556 0.873418
53 6YZ 0.550459 0.884615
54 8QN 0.54955 0.896104
55 25L 0.547826 0.921053
56 4TC 0.544715 0.935897
57 AMO 0.544643 0.897436
58 PAJ 0.544643 0.853659
59 ADQ 0.544643 0.909091
60 ABM 0.544554 0.858974
61 NPW 0.544 0.949367
62 WAQ 0.54386 0.851852
63 LAD 0.54386 0.831325
64 PR8 0.54386 0.821429
65 DQV 0.541667 0.946667
66 DG1 0.541353 0.986842
67 1DG 0.541353 0.986842
68 00A 0.539823 0.875
69 NZQ 0.539683 0.974026
70 BIS 0.53913 0.851852
71 1ZZ 0.53913 0.811765
72 APC 0.537736 0.873418
73 OMR 0.536585 0.823529
74 OOB 0.535714 0.921053
75 25A 0.535714 0.907895
76 5SV 0.535714 0.797619
77 3UK 0.535088 0.909091
78 A12 0.533981 0.873418
79 AP2 0.533981 0.873418
80 B5V 0.530435 0.897436
81 DND 0.528455 0.922078
82 NXX 0.528455 0.922078
83 CNA 0.527559 0.922078
84 DLL 0.526316 0.921053
85 AHX 0.526316 0.864198
86 PTJ 0.525862 0.841463
87 ME8 0.525862 0.811765
88 FYA 0.525862 0.871795
89 NB8 0.525862 0.864198
90 B5M 0.525424 0.886076
91 YAP 0.525424 0.886076
92 SRA 0.524752 0.8375
93 SON 0.52381 0.873418
94 TAT 0.522936 0.873418
95 T99 0.522936 0.873418
96 ADP VO4 0.522523 0.871795
97 VO4 ADP 0.522523 0.871795
98 48N 0.520325 0.864198
99 YLP 0.520325 0.793103
100 YLB 0.52 0.793103
101 AU1 0.518868 0.884615
102 ADP PO3 0.518519 0.881579
103 9SN 0.516949 0.864198
104 DAL AMP 0.513274 0.871795
105 TXA 0.512821 0.897436
106 B5Y 0.512605 0.886076
107 FA5 0.512605 0.897436
108 GAP 0.509091 0.860759
109 9ZA 0.508772 0.851852
110 9ZD 0.508772 0.851852
111 4UU 0.508197 0.960526
112 YLC 0.507937 0.833333
113 T5A 0.507812 0.925926
114 RBY 0.504587 0.873418
115 ADV 0.504587 0.873418
116 TYR AMP 0.504132 0.8625
117 4UW 0.504 0.924051
118 TXP 0.503876 0.911392
119 ALF ADP 0.5 0.817073
120 G3A 0.5 0.8875
121 F2R 0.5 0.813953
122 TYM 0.5 0.897436
123 ADP ALF 0.5 0.817073
124 LAQ 0.5 0.811765
125 COD 0.496183 0.786517
126 139 0.496124 0.9125
127 YLA 0.496124 0.813953
128 G5P 0.495935 0.8875
129 AFH 0.495935 0.853659
130 XAH 0.495868 0.811765
131 BT5 0.492424 0.784091
132 AYB 0.492308 0.784091
133 A4P 0.492188 0.880952
134 GTA 0.491935 0.855422
135 4UV 0.491803 0.960526
136 A2R 0.491228 0.896104
137 MAP 0.486957 0.8625
138 NAD 0.484848 0.921053
139 XNP 0.484848 0.936709
140 UPA 0.484375 0.948052
141 7MD 0.483871 0.833333
142 ARG AMP 0.483871 0.781609
143 MYR AMP 0.483333 0.790698
144 NA7 0.483051 0.873418
145 YLY 0.477941 0.784091
146 ATR 0.477477 0.881579
147 AOC 0.47619 0.792208
148 ATP A A A 0.47541 0.894737
149 BTX 0.473684 0.793103
150 5AS 0.472222 0.736264
151 GA7 0.472 0.873418
152 LMS 0.471154 0.77907
153 NAQ 0.471014 0.864198
154 ADP BMA 0.470588 0.884615
155 N0B 0.467626 0.835294
156 A A 0.466667 0.883117
157 A3D 0.466667 0.909091
158 NJP 0.466165 0.910256
159 IOT 0.465649 0.784091
160 AF3 ADP 3PG 0.465116 0.809524
161 PAP 0.464286 0.894737
162 NAE 0.463768 0.886076
163 7MC 0.461538 0.813953
164 DZD 0.459259 0.876543
165 ZID 0.457143 0.909091
166 TAD 0.456693 0.853659
167 2A5 0.455357 0.8375
168 62F 0.453947 0.833333
169 AHZ 0.453125 0.790698
170 FB0 0.452055 0.76087
171 JB6 0.45082 0.851852
172 ITT 0.45045 0.857143
173 7D4 0.45045 0.825
174 LPA AMP 0.449612 0.790698
175 G5A 0.447368 0.755556
176 LEU LMS 0.446281 0.731183
177 M24 0.446043 0.843373
178 AVV 0.445378 0.841463
179 NDC 0.442177 0.864198
180 NSS 0.441667 0.775281
181 4TA 0.441176 0.890244
182 VMS 0.440678 0.764045
183 54H 0.440678 0.764045
184 7D3 0.440367 0.825
185 5CD 0.44 0.753247
186 PPS 0.439655 0.8
187 XYA 0.438776 0.789474
188 ADN 0.438776 0.789474
189 RAB 0.438776 0.789474
190 NDE 0.438356 0.897436
191 NVA LMS 0.438017 0.731183
192 AR6 AR6 0.4375 0.883117
193 TSB 0.436975 0.793103
194 53H 0.436975 0.755556
195 8X1 0.436975 0.731183
196 DTA 0.436893 0.759494
197 A2P 0.436364 0.868421
198 A3P 0.436364 0.881579
199 A5A 0.435897 0.781609
200 FNK 0.435065 0.840909
201 HFD 0.434783 0.8625
202 ODP 0.433824 0.924051
203 SFG 0.433628 0.725
204 Z5A 0.433566 0.858824
205 6FA 0.433333 0.835294
206 SSA 0.432203 0.775281
207 J7C 0.431193 0.702381
208 DTP 0.431034 0.825
209 P5A 0.430894 0.723404
210 AMP NAD 0.430657 0.896104
211 5N5 0.43 0.766234
212 DSZ 0.429752 0.775281
213 LSS 0.429752 0.73913
214 52H 0.428571 0.755556
215 SFD 0.427632 0.731959
216 9K8 0.427419 0.712766
217 6AD 0.42735 0.831325
218 EP4 0.427184 0.707317
219 FDA 0.426667 0.870588
220 ARU 0.42623 0.788235
221 6RE 0.425926 0.694118
222 A4D 0.425743 0.766234
223 5CA 0.425 0.775281
224 3DH 0.424528 0.725
225 AV2 0.423729 0.835443
226 AMP DBH 0.421875 0.860759
227 U A 0.421429 0.923077
228 DAT 0.421053 0.825
229 5X8 0.421053 0.7375
230 GSU 0.419355 0.755556
231 MTA 0.419048 0.725
232 3AT 0.418803 0.883117
233 ETB 0.41844 0.786517
234 DCA 0.41844 0.777778
235 FAD 0.418301 0.845238
236 FAS 0.418301 0.845238
237 A3N 0.418182 0.759494
238 F2N 0.417178 0.850575
239 7D5 0.415094 0.8
240 A U 0.414815 0.910256
241 YSA 0.414062 0.775281
242 0T1 0.412587 0.777778
243 A C A C 0.411348 0.8875
244 2AM 0.411215 0.857143
245 9JJ 0.409938 0.855422
246 M2T 0.409524 0.690476
247 KAA 0.408 0.731183
248 7C5 0.407692 0.790123
249 3AM 0.407407 0.844156
250 NAP 0.406897 0.909091
251 8PZ 0.40625 0.795455
252 PUA 0.405594 0.9
253 FAY 0.405063 0.855422
254 P5F 0.404908 0.83908
255 EEM 0.403361 0.670455
256 COA 0.402778 0.777778
257 RFL 0.402516 0.816092
258 GJV 0.401786 0.686047
259 SA8 0.401709 0.686047
260 U A C C 0.401408 0.898734
261 WSA 0.4 0.784091
262 G A A A 0.4 0.841463
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AY6; Ligand: NAI; Similar sites found with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 3ay6.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 5L53 NAP 17.4721
2 5O98 NAP 19.3309
3 2DKN NAI 20
4 3WXB NDP 32.7138
5 4YAG NAI 33.4572
6 2JAH NDP 39.6761
7 1U7T NAD 40.2299
8 2JAP NDP 41.2955
9 4O0L NDP 42.5455
10 1W8D NAP 43.1227
11 1W73 NAP 43.1227
12 3TN7 NJP 43.1907
13 5OVL NAP 43.4944
14 1W6U NAP 44.2379
15 1H5Q NAP 46.0377
16 5FEU NAP 46.0967
17 3ZV6 NAD 46.4684
18 3ZV6 4HB 46.4684
19 2BD0 NAP 46.7213
20 3AFN NAP 47.2868
21 4OSP NAP 47.9087
22 2WSB NAD 48.0315
23 5GWT NAD 48.6989
24 5GWT SIN 48.6989
25 1JA9 NDP 48.6989
26 5EJ2 NAD 49.0706
27 1ZEM NAD 49.2366
28 3NUG NAD 49.3927
29 3ICC NAP 49.4118
30 2Q2V NAD 49.8039
31 1E3W NAD 49.8084
32 2AE2 PTO 50
33 2AE2 NAP 50
Pocket No.: 2; Query (leader) PDB : 3AY6; Ligand: BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ay6.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3AY6; Ligand: BGC; Similar sites found with APoc: 28
This union binding pocket(no: 3) in the query (biounit: 3ay6.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 5L53 NAP 17.4721
2 5O98 NAP 19.3309
3 2DKN NAI 20
4 3WXB NDP 32.7138
5 2JAH NDP 39.6761
6 1U7T NAD 40.2299
7 2JAP NDP 41.2955
8 4O0L NDP 42.5455
9 1W8D NAP 43.1227
10 1W73 NAP 43.1227
11 3TN7 NJP 43.1907
12 5OVL NAP 43.4944
13 1W6U NAP 44.2379
14 1H5Q NAP 46.0377
15 5FEU NAP 46.0967
16 3ZV6 4HB 46.4684
17 3ZV6 NAD 46.4684
18 2BD0 NAP 46.7213
19 3AFN NAP 47.2868
20 4OSP NAP 47.9087
21 5GWT NAD 48.6989
22 1JA9 NDP 48.6989
23 5EJ2 NAD 49.0706
24 1ZEM NAD 49.2366
25 3NUG NAD 49.3927
26 3ICC NAP 49.4118
27 2Q2V NAD 49.8039
28 1E3W NAD 49.8084
29 2AE2 PTO 50
Pocket No.: 4; Query (leader) PDB : 3AY6; Ligand: NAI; 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: 3ay6.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3AY6; Ligand: BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3ay6.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3AY6; Ligand: NAI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3ay6.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3AY6; Ligand: BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3ay6.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3AY6; Ligand: NAI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3ay6.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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