Receptor
PDB id Resolution Class Description Source Keywords
4N5N 1.9 Å EC: 1.1.1.36 CRYSTAL STRUCTURE OF (R)-3-HYDROXYBUTYRYL-COA DEHYDROGENASE RALSTONIA EUTROPHA IN COMPLEXED WITH NADP RALSTONIA EUTROPHA ALPHA/BETA STRUCTURE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF (R)-3-HYDROXYBUTYRYL-COA DEHYD PHAB FROM RALSTONIA EUTROPHA BIOCHEM.BIOPHYS.RES.COMMUN. V. 443 783 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VZS 2.14 Å EC: 1.1.1.36 CRYSTAL STRUCTURE OF PHAB FROM RALSTONIA EUTROPHA IN COMPLEX ACETOACETYL-COA AND NADP CUPRIAVIDUS NECATOR ALPHA/BETA FOLD OXIDOREDUCTASE
Ref.: DIRECTED EVOLUTION AND STRUCTURAL ANALYSIS OF NADPH-DEPENDENT ACETOACETYL COENZYME A (ACETOACETYL REDUCTASE FROM RALSTONIA EUTROPHA REVEALS TWO MUTAT RESPONSIBLE FOR ENHANCED KINETICS APPL.ENVIRON.MICROBIOL. V. 79 6134 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VZS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
3 4N5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VZS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
3 4N5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (89)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 1E6W - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1VL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 3A28 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1X7G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 2RH4 Ki = 15 uM EMO C15 H10 O5 Cc1cc2c(c(....
6 2RHR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RI3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 2RHC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1Q7B Kd = 3.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1Q7C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 1GEG - GLC C6 H12 O6 C([C@@H]1[....
12 3VZS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
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 4BNT ic50 = 137.69 uM 36E C8 H5 F3 N2 c1ccc2c(c1....
20 4BNY ic50 = 0.08 uM 36I C16 H15 N3 O S c1ccc(cc1)....
21 4BNV ic50 = 0.03 uM Q7U C15 H13 Cl N4 O Cn1c2ccccc....
22 4BO1 ic50 = 0.05 uM NKH C18 H15 Cl N2 O3 COc1cc(c(c....
23 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
25 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
26 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
27 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
28 4NBT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 1H5Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 1IPE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
31 1IPF - TNE C8 H13 N O CN1[C@H]2C....
32 1U7T Ki = 425 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 1NFF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1NFR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 1XKQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
36 2ZAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 1O5I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 2ZTL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 2ZTU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 2ZTM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 5EN4 Ki = 64 nM 5Q6 C18 H12 F N O4 c1cc(c(c(c....
42 5L7T Ki = 26 nM 6QJ C19 H14 F N O3 Cc1cc(ccc1....
43 5L7W Ki = 11 nM 6QU C18 H11 F2 N O4 c1cc(c(c(c....
44 5ICM - GLC C6 H12 O6 C([C@@H]1[....
45 5JS6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 5JSF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 1ZK4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 1ZK0 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
49 1ZJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 1ZJY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
51 3LQF - MRY C4 H10 O4 C([C@H]([C....
52 2WDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 4NBW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 1DOH Ki = 2.4 nM NID C9 H5 N O3 c1cc2c(c(c....
55 4GH5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 1CYD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
57 1RWB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 1G6K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 1GEE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 5EPO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 4URE - 1PS C8 H11 N O3 S c1cc[n+](c....
62 4URF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
64 4FN4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
65 2CFC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 3ICC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 1UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
68 2B4Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 1IY8 Ki = 23.8 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70 4CR7 - MAN C6 H12 O6 C([C@@H]1[....
71 5ITV - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
72 1AHI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
73 1FMC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
74 5B4T - 3HR C4 H8 O3 C[C@H](CC(....
75 5FFF ic50 = 425 uM 5XC C8 H6 O3 c1cc2c(cc1....
76 3O03 - GCO C6 H12 O7 C([C@H]([C....
77 2DTX - BMA C6 H12 O6 C([C@@H]1[....
78 5FEU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 2AG5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
80 1JA9 Ki = 420 nM PYQ C11 H11 N O c1cc2c3c(c....
81 1AE1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
82 1PR9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 1WNT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
84 2BGM - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
85 2GDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
86 1UZN Kd = 11.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
88 3QWI ic50 = 2.8 uM CUE C15 H8 O5 c1cc2c(cc1....
89 1XHL - TNE C8 H13 N O CN1[C@H]2C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VZS; Ligand: NAP; 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: 3vzs.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3VZS; Ligand: CAA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3vzs.bio1) has 61 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3VZS; Ligand: NAP; Similar sites found: 265
This union binding pocket(no: 3) in the query (biounit: 3vzs.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3REF GDP 0.01379 0.4108 1.03093
2 1LDM NAD 0.0003751 0.45379 1.16732
3 1NYT NAP 0.002154 0.43472 1.55642
4 3BAZ NAP 0.002827 0.4297 1.55642
5 1V6A TRE 0.001895 0.49088 1.94553
6 2Q46 NAP 0.0000006645 0.46108 1.97628
7 3I7V ATP 0.04841 0.40731 2.23881
8 5U7W ADE 0.0135 0.44555 2.33463
9 4MDH NAD 0.001472 0.43576 2.33463
10 3DM0 GLC GLC 0.0473 0.40935 2.33463
11 3OA2 NAD 0.005766 0.40893 2.33463
12 2FT0 ACO 0.03647 0.40216 2.55319
13 1BW9 NAD 0.001912 0.44653 2.72374
14 5F5N NAD 0.000003987 0.43647 2.72374
15 1C1X NAD 0.003161 0.42483 2.72374
16 1G55 SAH 0.02081 0.40533 2.72374
17 1WVG APR 0.0000001272 0.46374 3.11284
18 3ORF NAD 0.000001522 0.45316 3.11284
19 4OOE NDP 0.002224 0.43121 3.11284
20 2F1K NAP 0.002465 0.42935 3.11284
21 1YBQ BDH 0.03358 0.40706 3.11284
22 1E3I CXF 0.003547 0.40146 3.11284
23 3G89 SAM 0.01765 0.42129 3.21285
24 1OC2 NAD 0.0000002895 0.53275 3.50195
25 1OC2 TDX 0.0000002895 0.53275 3.50195
26 5JAQ NAI 0.00006988 0.43374 3.50195
27 3G2O SAM 0.009479 0.42446 3.50195
28 1VKO NAD 0.003561 0.41012 3.50195
29 3LST SAH 0.04457 0.40076 3.50195
30 1RKX NAD 0.000000005735 0.63933 3.89105
31 4RF7 ARG 0.007676 0.4487 3.89105
32 2CYB TYR 0.03677 0.4175 3.89105
33 1Y42 TYR 0.04004 0.41719 3.89105
34 4DPL NAP 0.001087 0.43542 3.89972
35 3A4V PYR 0.00000003438 0.52307 4.28016
36 3A4V NAD 0.00000003438 0.52307 4.28016
37 1GY8 NAD 0.00000004278 0.49856 4.28016
38 2YY7 NAD 0.00000006453 0.49573 4.28016
39 4PVD NDP 0.0000001573 0.46653 4.28016
40 4EUE NAI 0.00004245 0.42344 4.28016
41 4NEC SAH 0.0283 0.40768 4.28016
42 1SB8 UD2 0.00000005283 0.55376 4.66926
43 1SB8 NAD 0.00000008123 0.54203 4.66926
44 1ORR NAD 0.00000001873 0.51972 4.66926
45 1EQ2 NAP 0.000002612 0.44519 4.66926
46 2BH9 NAP 0.006111 0.4407 4.66926
47 2DT5 NAD 0.001995 0.42758 4.66926
48 4RDH AMP 0.01375 0.42327 4.66926
49 1EK6 NAI 0.00000004058 0.55892 5.05837
50 1EK6 UPG 0.0000001596 0.54147 5.05837
51 1N7G GDR 0.0000006113 0.52181 5.05837
52 4R1S NAP 0.000000007753 0.50096 5.05837
53 1N7G NDP 0.000009999 0.49204 5.05837
54 2I3G NAP 0.002118 0.42132 5.05837
55 1TB4 PEJ 0.002997 0.41788 5.05837
56 1M2W NAD 0.009319 0.41291 5.05837
57 1ZMD NAI 0.01367 0.40055 5.27426
58 2VDV SAM 0.01038 0.43296 5.28455
59 1KEW TYD 0.0000001556 0.53547 5.44747
60 1KEW NAD 0.0000004001 0.52314 5.44747
61 4GLL NAD 0.0000000255 0.5081 5.44747
62 2HJR APR 0.00006845 0.50675 5.44747
63 1BXK NAD 0.00000002467 0.49575 5.44747
64 2X6T NAP 0.0000008125 0.45859 5.44747
65 4CJN QNZ 0.04857 0.40958 5.44747
66 1VL0 NAI 0.00000001826 0.48643 5.47945
67 3EGI ADP 0.02644 0.4273 5.82524
68 2C5A NAD 0.0000002034 0.48957 5.83658
69 2C5A GDC 0.0000002034 0.48957 5.83658
70 1EZ4 NAD 0.0005233 0.45746 5.83658
71 5L4L 7OX 0.00004726 0.43335 5.83658
72 5L4L NAP 0.000004991 0.42849 5.83658
73 5IN4 NAP 0.000006827 0.53847 6.22568
74 5IN4 6CK 0.000006658 0.53847 6.22568
75 5IN4 GDP 0.00000668 0.53756 6.22568
76 1UDB NAD 0.0000001492 0.5374 6.22568
77 4U7W NDP 0.000000002021 0.52079 6.22568
78 5H81 NAP 0.001288 0.45421 6.22568
79 1Y1P NMN AMP PO4 0.0000002552 0.45149 6.22568
80 1D8C GLV 0.04734 0.41686 6.22568
81 1UDB UFG 0.004853 0.41562 6.22568
82 4ZRN UPG 0.0000002432 0.52771 6.61479
83 4ZRN NAD 0.00000003041 0.51629 6.61479
84 2C29 NAP 0.0000005083 0.50901 6.61479
85 2C29 DQH 0.00000129 0.49598 6.61479
86 3I6I NDP 0.0001464 0.44636 6.61479
87 5D3U TRP 0.01825 0.43627 6.61479
88 5JE8 NAD 0.002674 0.43073 6.61479
89 3M89 GSP 0.01654 0.42634 6.61479
90 1Z82 NDP 0.01012 0.4013 6.61479
91 1T26 NAI 0.00096 0.40085 6.61479
92 4KNL MUB ALA ZGL ALY DAL NH2 0.02279 0.40629 6.66667
93 1Z45 NAD 0.0000000203 0.62348 7.00389
94 2Q1S NAI 0.000006393 0.47344 7.00389
95 1Y8Q ATP 0.009925 0.40905 7.00389
96 3ABI NAD 0.001075 0.43561 7.393
97 3LU1 NAD 0.000000005156 0.64715 7.69231
98 3WMX NAD 0.00000009526 0.61355 8.17121
99 3KO8 NAD 0.000000001923 0.53954 8.17121
100 2HZY DHJ 0.02443 0.40778 8.17121
101 1NPD NAD 0.006276 0.41768 8.56031
102 5F2T PLM 0.0267 0.40894 8.56031
103 1I2B NAD 0.00000054 0.52245 8.94942
104 1I2B USQ 0.002688 0.42763 8.94942
105 1I2B UPG 0.002688 0.42763 8.94942
106 2EXX NAP 0.00006039 0.42394 8.94942
107 3JV7 NAD 0.002708 0.41963 8.94942
108 1NVM NAD 0.002713 0.41711 8.94942
109 1HDO NAP 0.0000001968 0.49601 9.2233
110 1PZG A3D 0.0005493 0.42846 9.33852
111 1HDG NAD 0.009559 0.40719 9.33852
112 3B1J NAD 0.0062 0.4053 9.33852
113 2V6G NAP 0.000003641 0.44597 9.72763
114 4K28 NAD 0.002871 0.42942 9.72763
115 4PLG NAI 0.0003346 0.40525 9.72763
116 2BKA NDP 0.000002486 0.4452 9.91736
117 4YCA NDP 0.005814 0.41376 10.1167
118 2QZZ NAP 0.0004681 0.40252 10.1167
119 2QZZ EMF 0.0005364 0.40252 10.1167
120 5MSO NAP 0.00000001536 0.49625 10.8949
121 1CER NAD 0.0009306 0.44702 10.8949
122 3GFB NAD 0.003161 0.42212 10.8949
123 4TQG NDP 0.0000000007901 0.53917 11.284
124 2GN4 NDP 0.00000003059 0.40848 11.284
125 2GN4 UD1 0.00000004856 0.40026 11.284
126 1G4U AF3 0.04772 0.41338 11.413
127 1V35 NAI 0.000001215 0.49211 12.0623
128 4GGZ BTN 0.04191 0.4053 12.1739
129 3P7G MAN 0.04133 0.40557 12.3288
130 1NNU TCT 0.00005819 0.47194 13.5371
131 1NNU NAD 0.00005619 0.47179 13.5371
132 2GZ3 NAP 0.0002496 0.42818 13.6187
133 2Q1W NAD 0.0000006562 0.47454 14.0078
134 1A5V Y3 0.04478 0.4142 14.557
135 3CV2 OXL 0.01754 0.42987 14.786
136 1LVL NAD 0.005596 0.42873 15.1751
137 2FR1 NDP 0.000000007159 0.52978 15.6379
138 4OHU NAD 0.000001082 0.51345 15.9533
139 4OHU 2TK 0.000001082 0.51345 15.9533
140 4HXY NDP 0.000000000655 0.55202 15.9817
141 1E7S NAP 0.00000008602 0.49595 17.1206
142 1RPN NDP 0.0000001193 0.56406 17.8988
143 1QG6 NAD 0.0000001632 0.52515 18.2879
144 1QG6 TCL 0.0000001632 0.52515 18.2879
145 4D42 W0I 0.0000003811 0.52256 18.2879
146 4D42 NAP 0.0000003811 0.52256 18.2879
147 5CG1 NAD BBN 0.00000193 0.51024 18.2879
148 3KYQ DPV 0.009727 0.45145 20.1005
149 2DKN NAI 0.0000000008643 0.53858 20.3922
150 3OIG NAD 0.000001661 0.44956 20.6226
151 1FK8 NAD 0.000000005029 0.67376 21.0117
152 2PZM UDP 0.000005922 0.4747 22.4242
153 2PZM NAD 0.000005922 0.4747 22.4242
154 1R6D NAD 0.0000001535 0.53956 22.9572
155 1R6D DAU 0.0000003397 0.52677 22.9572
156 5L4S NAP 0.000000004514 0.55444 23.3463
157 5L4S 6KX 0.000000004514 0.55444 23.3463
158 4J7U YTZ 0.00000005478 0.5378 23.3463
159 4J7U NAP 0.00000005478 0.5378 23.3463
160 1Z6Z NAP 0.0000001676 0.48349 23.3463
161 2RIF AMP 0.03636 0.4053 23.4043
162 4PIV NDP 0.00000004262 0.50249 24.1245
163 1HDR NAD 0.0001871 0.41593 25.4098
164 1WMA AB3 0.00000002051 0.55416 25.6809
165 1WMA NDP 0.00000002051 0.55416 25.6809
166 1N5D NDP 0.00000001059 0.52054 25.6809
167 3RFV NAI 0.00000007096 0.48422 26.4591
168 3RFV 15L 0.000001178 0.44424 26.4591
169 4K26 SFF 0.00000000256 0.56987 27.2374
170 4K26 NDP 0.000000005856 0.52588 27.2374
171 1XSE NDP 0.0000000003009 0.6024 28.7938
172 3CH6 NAP 0.000000001194 0.62004 29.572
173 3CH6 311 0.000000001194 0.62004 29.572
174 3TN7 NJP 0.000000008219 0.52436 30.3502
175 4Q9N NAI 0.000001514 0.45958 30.3502
176 2PD4 DCN 0.000002059 0.46861 30.9091
177 2PD4 NAD 0.000002358 0.46697 30.9091
178 5GT9 NAP 0.000000019 0.50939 31.1284
179 4O1M NAD 0.000003165 0.44731 31.1284
180 3RJ5 NAD 0.0000000002451 0.59634 31.8898
181 2BD0 NAP 0.0000000002771 0.56806 31.9672
182 3OJF IMJ 0.0000001059 0.52615 32.2957
183 3OJF NDP 0.0000005468 0.48683 32.2957
184 4J1Q NDP 0.000000004586 0.51161 32.6848
185 4YAG NAI 0.000000005486 0.56886 33.0739
186 1OAA OAA 0.000000005336 0.57303 33.463
187 1D7O NAD 0.000001064 0.52567 34.2412
188 1SNY NAP 0.00000004808 0.48462 34.4569
189 3HB5 NAP 0.00000000143 0.57187 34.6304
190 1A27 NAP 0.0000002005 0.47989 34.6304
191 3HB5 E2B 0.001414 0.44566 34.6304
192 3WXB NDP 0.000000001517 0.66194 35.0195
193 2JAH NDP 0.0000000008672 0.54782 35.2227
194 3MJE NDP 0.0000000007686 0.54308 35.4086
195 1W73 NAP 0.0000000005961 0.72089 35.4305
196 1W8D NAP 0.0000000005799 0.51527 35.4305
197 2PK3 A2R 0.0000005377 0.42617 35.7977
198 1W6U NAP 0.000000000138 0.52841 36.4238
199 2JAP NDP 0.0000000007262 0.67447 36.4372
200 2JAP J01 0.04918 0.40842 36.4372
201 2WYV NAD 0.0000008076 0.46701 39.2996
202 3O26 NDP 0.000000003283 0.53064 40.4669
203 4IXW IXW 0.00294 0.4748 40.9449
204 1BDB NAD 0.00000001802 0.60901 41.6342
205 3H4V DVP 0.00000000447 0.57212 42.0233
206 3H4V NAP 0.0000000105 0.55705 42.0233
207 4O0L NDP 0.0000000003885 0.6851 42.1818
208 2VZ0 NAP 0.00000007676 0.57163 42.8016
209 2VZ0 D64 0.00000007676 0.57163 42.8016
210 2WD7 NAP 0.00000002146 0.50038 42.8016
211 1XG5 NAP 0.00000004478 0.60438 43.1907
212 4ITU NAI 0.0000000001909 0.68403 43.4944
213 4ITU 1HS 0.0000000001207 0.63973 43.4944
214 3ZV6 4HB 0.000000005846 0.5683 43.5798
215 3ZV6 NAD 0.000000005136 0.56624 43.5798
216 1MXH DHF 0.00000002267 0.53697 43.5798
217 1MXH NAP 0.00000002645 0.53443 43.5798
218 3OID NDP 0.000000002983 0.54246 43.9689
219 3JQA NAP 0.000000009535 0.64881 44.358
220 3JQG NAP 0.00000001506 0.64065 44.358
221 4CM4 NAP 0.00000001645 0.633 44.358
222 5JCJ NAP 0.00000002065 0.62901 44.358
223 3BMQ NAP 0.0000000156 0.62802 44.358
224 3JQF NAP 0.00000001666 0.62689 44.358
225 4CMI NAP 0.00000002405 0.62633 44.358
226 5K6A NAP 0.00000001599 0.50881 44.358
227 4CM9 NAP 0.00000001821 0.50807 44.358
228 3BMN NAP 0.00000001837 0.50715 44.358
229 3JQ8 NAP 0.00000002105 0.50616 44.358
230 4CLO NAP 0.000000008981 0.50397 44.358
231 3JQ9 NAP 0.000000027 0.5033 44.358
232 5JDC NAP 0.0000000168 0.5032 44.358
233 4CLR NAP 0.00000001761 0.5026 44.358
234 5JDI NAP 0.00000001817 0.50247 44.358
235 4CM8 NAP 0.00000001886 0.50208 44.358
236 4CME NAP 0.00000002048 0.50167 44.358
237 3BMO NAP 0.00000002005 0.50131 44.358
238 3JQB NAP 0.00000001562 0.49898 44.358
239 3JQ7 NAP 0.00000002942 0.49068 44.358
240 5L53 NAP 0.00000001226 0.47308 44.358
241 5JCJ 6JM 0.008669 0.45421 44.358
242 4CMI M4V 0.014 0.42638 44.358
243 1GZ6 NAI 0.00000003418 0.60897 44.7471
244 4FC7 COA 0.000000003106 0.57635 44.7471
245 4FC7 NAP 0.000000003106 0.57635 44.7471
246 1ZEM NAD 0.0000000006916 0.52454 44.7471
247 3AFN NAP 0.0000000004194 0.56605 45.3488
248 2AE2 NAP 0.00000000004242 0.62882 45.5253
249 2AE2 PTO 0.00000000004242 0.62882 45.5253
250 5T2U NAP 0.00000000004111 0.59615 45.9677
251 4OSP NAP 0.0000000002038 0.54979 46.3035
252 1ZBQ NAD 0.00000002312 0.51223 46.3035
253 2Q2V NAD 0.0000000003479 0.56864 46.6667
254 1NFQ NAI 0.0000000001031 0.57779 46.9231
255 3GEG NAD 0.000000001042 0.52817 46.9636
256 1X1T NAD 0.00000000005044 0.59167 47.0817
257 3D3W NAP 0.000000002746 0.54373 47.541
258 1G0N PHH 0.0000000006595 0.59456 47.8599
259 1G0N NDP 0.0000000002868 0.59362 47.8599
260 1E3W NAD 0.0000000004258 0.69022 48.249
261 5THQ NDP 0.0000000001042 0.56745 49.0272
262 3V1U NAD 0.0000000002036 0.53317 49.4163
263 2WSB NAD 0.00000000003729 0.63014 49.6063
264 3NUG NAD 0.00000000004202 0.58064 49.7976
265 3U4C NDP 0.0000001662 0.47614 49.8054
Pocket No.: 4; Query (leader) PDB : 3VZS; Ligand: CAA; Similar sites found: 161
This union binding pocket(no: 4) in the query (biounit: 3vzs.bio1) has 63 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NYT NAP 0.004562 0.43472 1.55642
2 5U7W ADE 0.02236 0.44555 2.33463
3 3OA2 NAD 0.01161 0.40965 2.33463
4 4OOE NDP 0.007178 0.4234 3.11284
5 1E3I CXF 0.008215 0.40151 3.11284
6 1OC2 NAD 0.000004553 0.44238 3.50195
7 1OC2 TDX 0.000004553 0.44238 3.50195
8 4RF7 ARG 0.01245 0.4487 3.89105
9 1RKX NAD 0.00000004925 0.43379 3.89105
10 4DPL NAP 0.009301 0.41152 3.89972
11 3A4V NAD 0.000000143 0.43817 4.28016
12 3A4V PYR 0.000000143 0.43817 4.28016
13 1GY8 NAD 0.0000001665 0.41812 4.28016
14 2YY7 NAD 0.0000002585 0.41673 4.28016
15 1ORR NAD 0.00000008 0.43397 4.66926
16 2DT5 NAD 0.004709 0.42631 4.66926
17 4RDH AMP 0.03693 0.41397 4.66926
18 1EK6 NAI 0.0000008449 0.45774 5.05837
19 1EK6 UPG 0.000003142 0.44638 5.05837
20 1N7G GDR 0.00001757 0.42672 5.05837
21 4R1S NAP 0.00000002901 0.42093 5.05837
22 2I3G NAP 0.008975 0.40999 5.05837
23 1N7G NDP 0.0002735 0.40901 5.05837
24 1M2W NAD 0.02625 0.40536 5.05837
25 2VDV SAM 0.02015 0.43097 5.28455
26 1KEW TYD 0.000001552 0.44507 5.44747
27 1KEW NAD 0.000004423 0.43525 5.44747
28 4GLL NAD 0.00000009997 0.42485 5.44747
29 1BXK NAD 0.00000009471 0.41568 5.44747
30 1VL0 NAI 0.0000000664 0.41008 5.47945
31 3EGI ADP 0.04491 0.42629 5.82524
32 2C5A GDC 0.000002431 0.48723 5.83658
33 2C5A NAD 0.000002431 0.48723 5.83658
34 5H81 NAP 0.002687 0.45421 6.22568
35 5IN4 6CK 0.0003354 0.43991 6.22568
36 5IN4 NAP 0.0003712 0.43884 6.22568
37 5IN4 GDP 0.0003443 0.43884 6.22568
38 4U7W NDP 0.00000001482 0.42851 6.22568
39 4ZRN UPG 0.000001904 0.43989 6.61479
40 5D3U TRP 0.03026 0.43627 6.61479
41 4ZRN NAD 0.0000001319 0.4315 6.61479
42 2C29 NAP 0.000002427 0.42843 6.61479
43 5JE8 NAD 0.006654 0.42743 6.61479
44 2C29 DQH 0.000005059 0.42076 6.61479
45 1Z82 NDP 0.0204 0.4013 6.61479
46 1Y8Q ATP 0.02294 0.40571 7.00389
47 3C8Z 5CA 0.02312 0.41566 7.393
48 3LU1 NAD 0.00000002093 0.64715 7.69231
49 3WMX NAD 0.0000003189 0.61355 8.17121
50 2HZY DHJ 0.04413 0.40711 8.17121
51 1NPD NAD 0.01251 0.41768 8.56031
52 5F2T PLM 0.04609 0.40894 8.56031
53 1HDO NAP 0.000001561 0.41307 9.2233
54 4K28 NAD 0.006412 0.42814 9.72763
55 4YCA NDP 0.01754 0.40635 10.1167
56 1CER NAD 0.002266 0.44532 10.8949
57 3GFB NAD 0.007093 0.42115 10.8949
58 5MSO NAP 0.00000008813 0.41344 10.8949
59 4TQG NDP 0.00000001415 0.4363 11.284
60 1NNU TCT 0.00002116 0.4474 13.5371
61 1NNU NAD 0.00002231 0.446 13.5371
62 2Q1W NAD 0.000001036 0.41518 14.0078
63 3CV2 OXL 0.02766 0.42987 14.786
64 2FR1 NDP 0.00000003133 0.44396 15.6379
65 4OHU 2TK 0.000009451 0.4347 15.9533
66 4OHU NAD 0.000009451 0.4347 15.9533
67 4HXY NDP 0.000000003135 0.45782 15.9817
68 1RPN NDP 0.0000007293 0.5567 17.8988
69 1QG6 TCL 0.0000006765 0.44444 18.2879
70 1QG6 NAD 0.0000006765 0.44444 18.2879
71 4D42 NAP 0.000002405 0.44256 18.2879
72 4D42 W0I 0.000002405 0.44256 18.2879
73 5CG1 NAD BBN 0.00005618 0.42075 18.2879
74 3KYQ DPV 0.01652 0.45145 20.1005
75 2DKN NAI 0.000000003728 0.44892 20.3922
76 1FK8 NAD 0.00000003641 0.41683 21.0117
77 2PZM UDP 0.00002321 0.40527 22.4242
78 2PZM NAD 0.00002321 0.40527 22.4242
79 5L4S 6KX 0.00000003518 0.45733 23.3463
80 5L4S NAP 0.00000003518 0.45733 23.3463
81 4J7U YTZ 0.0000005166 0.44527 23.3463
82 4J7U NAP 0.0000005166 0.44527 23.3463
83 1Z6Z NAP 0.000001361 0.40397 23.3463
84 4PIV NDP 0.0000001738 0.42414 24.1245
85 1WMA NDP 0.0000002659 0.45266 25.6809
86 1WMA AB3 0.0000002659 0.45266 25.6809
87 1N5D NDP 0.00000008273 0.43084 25.6809
88 4K26 SFF 0.00000002443 0.46901 27.2374
89 4K26 NDP 0.00000005039 0.43328 27.2374
90 1XSE NDP 0.000000003923 0.48976 28.7938
91 3CH6 311 0.00000006576 0.50213 29.572
92 3CH6 NAP 0.00000006576 0.50213 29.572
93 2PD4 DCN 0.000007576 0.40071 30.9091
94 5GT9 NAP 0.0000001469 0.41935 31.1284
95 3RJ5 NAD 0.000000003007 0.48312 31.8898
96 2BD0 NAP 0.000000002853 0.46306 31.9672
97 3OJF IMJ 0.0000004591 0.4454 32.2957
98 3OJF NDP 0.000001952 0.41546 32.2957
99 4J1Q NDP 0.00000001794 0.42789 32.6848
100 4YAG NAI 0.00000002976 0.47157 33.0739
101 3WXB NDP 0.00000001511 0.64733 35.0195
102 2JAH NDP 0.000000008143 0.44771 35.2227
103 3MJE NDP 0.00000001145 0.43907 35.4086
104 1W73 NAP 0.000000002388 0.72089 35.4305
105 1W8D NAP 0.000000002413 0.42832 35.4305
106 1W6U NAP 0.0000000005885 0.43737 36.4238
107 2JAP NDP 0.000000006912 0.66128 36.4372
108 2JAP J01 0.0121 0.45466 36.4372
109 3O26 NDP 0.00000003653 0.43488 40.4669
110 3H4V DVP 0.00000002344 0.47554 42.0233
111 3H4V NAP 0.0000000539 0.46426 42.0233
112 4O0L NDP 0.000000001819 0.6851 42.1818
113 2VZ0 NAP 0.000002269 0.47315 42.8016
114 2VZ0 D64 0.000002269 0.47315 42.8016
115 2WD7 NAP 0.00000008367 0.42065 42.8016
116 1XG5 NAP 0.0000003085 0.41915 43.1907
117 4ITU 1HS 0.0000000007732 0.50856 43.4944
118 4ITU NAI 0.0000000009678 0.47334 43.4944
119 1MXH DHF 0.0000001042 0.45011 43.5798
120 1MXH NAP 0.0000001215 0.44749 43.5798
121 3OID NDP 0.00000002561 0.44538 43.9689
122 3JQG NAP 0.00000005844 0.63981 44.358
123 4CM4 NAP 0.00000006495 0.63214 44.358
124 5JCJ NAP 0.00000008052 0.62819 44.358
125 4CMI NAP 0.00000009327 0.62549 44.358
126 5JCJ 6JM 0.01479 0.45421 44.358
127 3BMQ NAP 0.00000006121 0.42766 44.358
128 5K6A NAP 0.00000006441 0.42723 44.358
129 3JQF NAP 0.00000006706 0.42714 44.358
130 4CM9 NAP 0.000000068 0.42693 44.358
131 4CMI M4V 0.02461 0.42638 44.358
132 3BMN NAP 0.00000007367 0.426 44.358
133 3JQ8 NAP 0.00000008381 0.42544 44.358
134 3JQ9 NAP 0.0000001064 0.42348 44.358
135 5JDC NAP 0.00000006616 0.42273 44.358
136 3JQA NAP 0.00000003757 0.42272 44.358
137 5JDI NAP 0.00000007068 0.42223 44.358
138 4CLR NAP 0.00000006925 0.42213 44.358
139 4CLO NAP 0.00000003567 0.42213 44.358
140 4CME NAP 0.000000077 0.42195 44.358
141 4CM8 NAP 0.00000007389 0.42185 44.358
142 3BMO NAP 0.00000007945 0.42134 44.358
143 3JQB NAP 0.00000006044 0.41909 44.358
144 3JQ7 NAP 0.0000001245 0.41204 44.358
145 1GZ6 NAI 0.0000001364 0.60805 44.7471
146 4FC7 NAP 0.00000001495 0.47572 44.7471
147 4FC7 COA 0.00000001495 0.47572 44.7471
148 1ZEM NAD 0.000000002881 0.4355 44.7471
149 3AFN NAP 0.000000004575 0.46058 45.3488
150 2AE2 NAP 0.0000000008434 0.5042 45.5253
151 2AE2 PTO 0.0000000008434 0.5042 45.5253
152 5T2U NAP 0.0000000007414 0.47901 45.9677
153 4OSP NAP 0.000000002143 0.44622 46.3035
154 1ZBQ NAD 0.00000009563 0.43007 46.3035
155 2Q2V NAD 0.000000003887 0.4626 46.6667
156 1NFQ NAI 0.000000000526 0.47605 46.9231
157 3D3W NAP 0.00000002549 0.4458 47.541
158 1E3W NAD 0.000000001983 0.68983 48.249
159 5THQ NDP 0.000000001502 0.4576 49.0272
160 2WSB NAD 0.0000000002425 0.51592 49.6063
161 3NUG NAD 0.0000000002185 0.47638 49.7976
Pocket No.: 5; Query (leader) PDB : 3VZS; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3vzs.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3VZS; Ligand: CAA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3vzs.bio1) has 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3VZS; Ligand: CAA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3vzs.bio1) has 47 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3VZS; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3vzs.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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