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Receptor
PDB id Resolution Class Description Source Keywords
3JSX 2.45 Å EC: 1.6.5.2 X-RAY CRYSTAL STRUCTURE OF NAD(P)H: QUINONE OXIDOREDUCTASE-1 (NQO1) BOUND TO THE COUMARIN-BASED INHIBITOR AS1 HOMO SAPIENS COUMARIN-BASED INHIBITORS NQ01 CYTOPLASM FAD FLAVOPROTEIN NAD NADP OXIDOREDUCTASE POLYMORPHISM
Ref.: SYNTHESIS AND BIOLOGICAL EVALUATION OF COUMARIN-BASED INHIBITORS OF NAD(P)H: QUINONE OXIDOREDUCTASE-1 (NQO1). J.MED.CHEM. V. 52 7142 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CC2 A:547;
B:547;
C:547;
D:547;
E:547;
F:547;
G:547;
H:547;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
ic50 = 7.7 nM
330.377 C22 H18 O3 Cc1cc...
FAD A:601;
B:601;
C:601;
D:601;
E:601;
F:601;
G:601;
H:601;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JSX 2.45 Å EC: 1.6.5.2 X-RAY CRYSTAL STRUCTURE OF NAD(P)H: QUINONE OXIDOREDUCTASE-1 (NQO1) BOUND TO THE COUMARIN-BASED INHIBITOR AS1 HOMO SAPIENS COUMARIN-BASED INHIBITORS NQ01 CYTOPLASM FAD FLAVOPROTEIN NAD NADP OXIDOREDUCTASE POLYMORPHISM
Ref.: SYNTHESIS AND BIOLOGICAL EVALUATION OF COUMARIN-BASED INHIBITORS OF NAD(P)H: QUINONE OXIDOREDUCTASE-1 (NQO1). J.MED.CHEM. V. 52 7142 2009
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1QBG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1KBO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3JSX ic50 = 7.7 nM CC2 C22 H18 O3 Cc1cc2c(cc....
4 1KBQ Ki = 0.45 uM 936 C18 H16 N2 O6 Cc1c(c2c(n....
5 1H66 - RH1 C12 H14 N2 O3 CC1=C(C(=O....
6 4CET Kd = 428 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1H69 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 1D4A - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1GG5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 5EA2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 5A4K Kd = 155 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 1DXO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1QBG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1KBO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3JSX ic50 = 7.7 nM CC2 C22 H18 O3 Cc1cc2c(cc....
4 1KBQ Ki = 0.45 uM 936 C18 H16 N2 O6 Cc1c(c2c(n....
5 1H66 - RH1 C12 H14 N2 O3 CC1=C(C(=O....
6 4CET Kd = 428 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1H69 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 1D4A - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1GG5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 5EA2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 5A4K Kd = 155 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 1DXO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 1QRD - DQN C10 H12 O2 CC1=C(C(=O....
50% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LBY - 6T2 C26 H29 N5 O2 CC1(COC1)C....
2 2QX9 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
3 3OWX ic50 = 17600 nM XRA C19 H21 N5 O4 COc1cc2c(c....
4 3TE7 ic50 = 59 nM TE7 C19 H20 N4 O2 CN(C)CCNc1....
5 4U7F - K25 C9 H7 Br4 N3 CN(C)c1[nH....
6 3TEM ic50 = 14 nM 6A1 C19 H25 N4 O3 C[N+](C)(C....
7 1SG0 Kd = 35 nM STL C14 H12 O3 c1cc(ccc1C....
8 1XI2 ic50 < 1 uM CB1 C9 H8 N4 O5 c1c(c(cc(c....
9 3O73 Kd = 19 uM O73 C21 H24 N4 O5 Cc1c(c2c(n....
10 3UXH ic50 = 0.061 nM UXH C12 H10 Cl N5 O2 CN1c2c3c(c....
11 4ZVM Kd = 274 nM DM2 C27 H29 N O11 C[C@H]1[C@....
12 3GAM ic50 = 4.1 uM MXX C13 H15 N O3 CC1=CC(=O)....
13 1QR2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 5LBW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 3G5M ic50 = 54.1 uM XM5 C12 H11 N O4 CN1c2c(ccc....
16 3UXE ic50 = 0.0041 uM 465 C13 H10 Cl N5 O2 CN1c2c3c(c....
17 4ZVN Kd = 0.36 nM AO C17 H20 N3 CN(C)c1ccc....
18 4GQI ic50 = 20.7 uM M49 C14 H17 N3 O3 CC(=O)NCC[....
19 2QWX Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
20 2QX4 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
21 4U7H Kd = 36.4 nM K25 C9 H7 Br4 N3 CN(C)c1[nH....
22 2QR2 - VK3 C11 H8 O2 CC1=CC(=O)....
23 2BZS - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
24 3OX1 ic50 = 7100 nM 695 C15 H18 N2 O3 S CC(=O)NCCc....
25 2QX8 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
26 3FW1 ic50 = 80 nM STI C29 H31 N7 O Cc1ccc(cc1....
27 4ZVK - ET C21 H20 N3 CC[n+]1c2c....
28 3OWH ic50 = 1900 nM 52X C14 H16 I N3 O3 CC(=O)NCCc....
29 4ZVL Kd = 29.4 nM AO C17 H20 N3 CN(C)c1ccc....
30 5LBZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
31 3OX3 ic50 = 11 nM 4X4 C21 H18 N4 O3 COc1ccc2c(....
32 2QX6 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
33 4U7G Kd = 18.1 nM K17 C7 H2 Br4 N2 c1[nH]c2c(....
34 1ZX1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
35 4GR9 ic50 = 7 uM 372 C13 H13 N3 O2 CC(=O)Nc1c....
36 3OX2 ic50 = 704 nM 79X C17 H13 N O4 COc1cc-2c(....
37 3OVM ic50 = 37100 nM MZC C14 H17 N3 O3 CC(=O)NCCc....
38 1QBG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
39 1KBO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
40 3JSX ic50 = 7.7 nM CC2 C22 H18 O3 Cc1cc2c(cc....
41 1KBQ Ki = 0.45 uM 936 C18 H16 N2 O6 Cc1c(c2c(n....
42 1H66 - RH1 C12 H14 N2 O3 CC1=C(C(=O....
43 4CET Kd = 428 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
44 1H69 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
45 1D4A - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
46 1GG5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
47 5EA2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
48 5A4K Kd = 155 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
49 1DXO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50 1QRD - DQN C10 H12 O2 CC1=C(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CC2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CC2 1 1
Ligand no: 2; Ligand: FAD; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JSX; Ligand: FAD; Similar sites found with APoc: 61
This union binding pocket(no: 1) in the query (biounit: 3jsx.bio4) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 6AYU MLI 2.01729
2 1YFS ALA 2.1978
3 5MJI 7O6 2.33463
4 4LTN FMN 2.53807
5 4LTN NAI 2.53807
6 3BJE URA 2.5641
7 5NUL FMN 2.89855
8 3QPB URA 2.9304
9 3ZH4 FLC 2.9304
10 2EV9 SKM 3.04183
11 1NU4 MLA 3.09278
12 3OQJ 3CX 3.11284
13 5LMC FMN 3.2967
14 3U6W KIV 3.2967
15 4PTZ FMN 3.663
16 1R6N 434 3.79147
17 4FXQ G9L 4.0293
18 2RBK VN4 4.5977
19 1WD4 AHR 4.7619
20 4MOB ADP 4.7619
21 4I9A NCN 4.7619
22 2YN4 39J 5.08475
23 2Q9U FMN 5.12821
24 3TW1 AHN 5.90717
25 2FKA BEF 6.20155
26 6FRN FMN 6.22711
27 1L5Y BEF 6.45161
28 3R4S SLB 6.59341
29 3SVL FMN 6.73575
30 2OYS FMN 7.02479
31 1SQS TLA 7.02479
32 1L7N ALF 7.109
33 1L7N AF3 7.109
34 2OHH FMN 7.32601
35 3QDV A2G 8.39161
36 3QDW A2G 8.39161
37 3QDT A2G GAL 8.39161
38 3QDY A2G GAL 8.39161
39 3ZF8 GDP 8.85246
40 1T0I FMN 9.42408
41 4YJK URA 9.52381
42 1FUT 2GP 10.3774
43 2WMC MGP 10.6742
44 5YSN 5AD 11.3553
45 4JLS 3ZE 11.8421
46 2B3D FAD 12.2549
47 2UWN SCR 12.2995
48 3AKI AH8 12.4542
49 3S2Y FMN 13.5678
50 1Y7P RIP 15.0183
51 3KIF GDL 15.0943
52 6FC1 MGP 17.1875
53 4N65 AQN 17.9245
54 4N65 FMN 17.9245
55 1T5B FMN 18.408
56 1E5D FMN 18.6813
57 3L9W FMN 21.978
58 3GFS FMN 23.5632
59 2Z9C FMN 33.5
60 2Z9C DTC 33.5
61 4R81 FMN 36.4078
Pocket No.: 2; Query (leader) PDB : 3JSX; Ligand: FAD; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 3jsx.bio4) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1PTR PRB None
2 2QGI UDP 2.01613
3 1RHC F42 ACN 2.5641
4 4XFR CIT 2.5641
5 1V2A GTS 2.85714
6 2HHP FLC 2.9304
7 3MBI HSX 2.9304
8 5OFW 9TW 3.58744
9 3LJU IP9 3.663
10 5BXV MGP 4.16667
11 5C2N NAG 4.16667
12 1EJH M7G 4.21053
13 1TL2 NDG 4.23729
14 6ACS CIT 4.65116
15 2P0D I3P 4.65116
16 2CI5 HCS 4.7619
17 5ECP GSH 5.12821
18 3QDX A2G GAL 8.39161
19 1GG6 APL 11.4504
20 4GK9 MAN BMA MAN MAN MAN 11.7216
Pocket No.: 3; Query (leader) PDB : 3JSX; Ligand: CC2; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 3jsx.bio4) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5IXG OTP 1.77515
2 6FK6 DOK 2.1978
3 5FOI MY8 2.1978
4 4H6Q TFB 2.5641
5 5EOB 5QQ 4.3956
6 2J4D FAD 4.3956
7 1QNF FAD 6.22711
8 4FWE FAD 6.95971
9 2C1Q BTN 15.873
10 4N65 FMN 17.9245
11 4N65 AQN 17.9245
Pocket No.: 4; Query (leader) PDB : 3JSX; Ligand: CC2; Similar sites found with APoc: 9
This union binding pocket(no: 4) in the query (biounit: 3jsx.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3KJS NAP 1.8315
2 3KJS DQ1 1.8315
3 2GZ3 NAP 2.9304
4 4MO4 ACP 3.2967
5 3GN8 DEX 3.61446
6 5FJN FAD 4.7619
7 4L9P FII 6.74374
8 3V66 D3A 7.32601
9 4RYV ZEA 30.9677
Pocket No.: 5; Query (leader) PDB : 3JSX; Ligand: CC2; Similar sites found with APoc: 36
This union binding pocket(no: 5) in the query (biounit: 3jsx.bio1) has 138 residues
No: Leader PDB Ligand Sequence Similarity
1 1U1W 3HA 1.67785
2 5MJI 7O6 2.33463
3 4LTN FMN 2.53807
4 4LTN NAI 2.53807
5 2ZV2 609 2.5641
6 5NUL FMN 2.89855
7 3QPB URA 2.9304
8 1NU4 MLA 3.09278
9 5LMC FMN 3.2967
10 4PTZ FMN 3.663
11 2JBM SRT 4.01338
12 1FDJ 13P 4.7619
13 2Q9U FMN 5.12821
14 3TW1 AHN 5.90717
15 5K9B FMN 6.11111
16 2FKA BEF 6.20155
17 6FRN FMN 6.22711
18 1L5Y BEF 6.45161
19 3R4S SLB 6.59341
20 3SVL FMN 6.73575
21 2OYS FMN 7.02479
22 1L7N ALF 7.109
23 2OHH FMN 7.32601
24 1T0I FMN 9.42408
25 4YJK URA 9.52381
26 2B3D FAD 12.2549
27 2UWN SCR 12.2995
28 3S2Y FMN 13.5678
29 1Y7P RIP 15.0183
30 1T5B FMN 18.408
31 1E5D FMN 18.6813
32 3L9W FMN 21.978
33 3GFS FMN 23.5632
34 2Z9C FMN 33.5
35 2Z9C DTC 33.5
36 4R81 FMN 36.4078
Pocket No.: 6; Query (leader) PDB : 3JSX; Ligand: FAD; Similar sites found with APoc: 3
This union binding pocket(no: 6) in the query (biounit: 3jsx.bio1) has 144 residues
No: Leader PDB Ligand Sequence Similarity
1 2JBM SRT 4.01338
2 1FDJ 13P 4.7619
3 4RYV ZEA 30.9677
Pocket No.: 7; Query (leader) PDB : 3JSX; Ligand: FAD; Similar sites found with APoc: 4
This union binding pocket(no: 7) in the query (biounit: 3jsx.bio1) has 138 residues
No: Leader PDB Ligand Sequence Similarity
1 1U1W 3HA 1.67785
2 6FK6 DOK 2.1978
3 2ZV2 609 2.5641
4 5K9B FMN 6.11111
Pocket No.: 8; Query (leader) PDB : 3JSX; Ligand: CC2; 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: 3jsx.bio1) has 144 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3JSX; Ligand: FAD; Similar sites found with APoc: 9
This union binding pocket(no: 9) in the query (biounit: 3jsx.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZZL TRP None
2 3BJE R1P 2.5641
3 2F2G HMH 2.71493
4 5ZWP GSH 2.88462
5 4IF4 BEF 2.88462
6 4N7C AEF 2.9304
7 5MB4 NAG 3.2967
8 5AHO TLA 4.3956
9 3ZZQ TRP 9.23077
Pocket No.: 10; Query (leader) PDB : 3JSX; Ligand: CC2; Similar sites found with APoc: 35
This union binding pocket(no: 10) in the query (biounit: 3jsx.bio3) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 2F7A BEZ 2.15517
2 3BJE URA 2.5641
3 3BJE R1P 2.5641
4 2F2G HMH 2.71493
5 4IF4 BEF 2.88462
6 2P69 PLP 2.9304
7 2EV9 SKM 3.04183
8 3OQJ 3CX 3.11284
9 3LJU IP9 3.663
10 5X80 SAL 3.75
11 1R6N 434 3.79147
12 2VHL GLP 4.0293
13 4FXQ G9L 4.0293
14 1EJH M7G 4.21053
15 5AHO TLA 4.3956
16 2RBK VN4 4.5977
17 6ACS CIT 4.65116
18 1WD4 AHR 4.7619
19 5ECP GSH 5.12821
20 1V59 NAD 5.49451
21 1RZM E4P 6.59341
22 1SQS TLA 7.02479
23 1L7N AF3 7.109
24 1L7P SEP 7.109
25 1MFA GLA MMA ABE 8.33333
26 3QDT A2G GAL 8.39161
27 3QDX A2G GAL 8.39161
28 2OFD NGA 8.4507
29 3ZF8 GDP 8.85246
30 1KZL CRM 9.61539
31 5YSN 5AD 11.3553
32 1GG6 APL 11.4504
33 4GK9 MAN BMA MAN MAN MAN 11.7216
34 3AKI AH8 12.4542
35 6FC1 MGP 17.1875
Pocket No.: 11; Query (leader) PDB : 3JSX; Ligand: FAD; Similar sites found with APoc: 5
This union binding pocket(no: 11) in the query (biounit: 3jsx.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1SR9 KIV 3.2967
3 2JAC GSH 5.45455
4 2OFD NGA 8.4507
5 1OYJ GSH 8.65801
Pocket No.: 12; Query (leader) PDB : 3JSX; Ligand: CC2; Similar sites found with APoc: 10
This union binding pocket(no: 12) in the query (biounit: 3jsx.bio3) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1PTR PRB None
2 2QGI UDP 2.01613
3 5HWV MBN 2.30769
4 1V2A GTS 2.85714
5 3MBI HSX 2.9304
6 5MB4 NAG 3.2967
7 1IZO PAM 4.3956
8 4MOB ADP 4.7619
9 3CBC DBS 8.58586
10 2EAE FUL 8.79121
Pocket No.: 13; Query (leader) PDB : 3JSX; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 3jsx.bio2) has 144 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 3JSX; Ligand: CC2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 3jsx.bio2) has 144 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 3JSX; Ligand: CC2; Similar sites found with APoc: 2
This union binding pocket(no: 15) in the query (biounit: 3jsx.bio2) has 138 residues
No: Leader PDB Ligand Sequence Similarity
1 1OE0 TTP 1.73913
2 3KIF GDL 15.0943
Pocket No.: 16; Query (leader) PDB : 3JSX; Ligand: FAD; Similar sites found with APoc: 1
This union binding pocket(no: 16) in the query (biounit: 3jsx.bio2) has 138 residues
No: Leader PDB Ligand Sequence Similarity
1 1OE0 TTP 1.73913
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