Receptor
PDB id Resolution Class Description Source Keywords
3RU2 2.2 Å EC: 4.2.1.93 CRYSTAL STRUCTURE OF TM0922, A FUSION OF A DOMAIN OF UNKNOWN AND ADP/ATP-DEPENDENT NAD(P)H-HYDRATE DEHYDRATASE FROM THERM ARITIMA SOAKED WITH NADPH. THERMOTOGA MARITIMA UNKNOWN FUNCTION ADP/ATP-DEPENDENT NAD(P)H-HYDRATE DEHYDRATLYASE
Ref.: IDENTIFICATION OF UNKNOWN PROTEIN FUNCTION USING ME COCKTAIL SCREENING. STRUCTURE V. 20 1715 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA TRP LEU PHE GLU ALA B:1;
Valid;
none;
submit data
719.84 n/a O=C([...
K A:491;
Part of Protein;
none;
submit data
39.098 K [K+]
NDP A:492;
Valid;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
NPW A:493;
Valid;
none;
submit data
763.436 C21 H32 N7 O18 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RS8 2.1 Å EC: 4.2.1.93 CRYSTAL STRUCTURE OF TM0922, A FUSION OF A DOMAIN OF UNKNOWN AND ADP/ATP-DEPENDENT NAD(P)H-HYDRATE DEHYDRATASE FROM THERM ARITIMA IN COMPLEX WITH ADP-RIBOSE THERMOTOGA MARITIMA UNKNOWN FUNCTION ADP/ATP-DEPENDENT NAD(P)H-HYDRATE DEHYDRATLYASE
Ref.: IDENTIFICATION OF UNKNOWN PROTEIN FUNCTION USING ME COCKTAIL SCREENING. STRUCTURE V. 20 1715 2012
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3RT9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3RTG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 3RRF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3RS8 Kd = 5.1 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
5 3RTB - ALA TRP LEU PHE GLU ALA n/a n/a
6 3RTE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RTC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 3RSG - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
9 3RSF - B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
10 3RT7 - ALA ALA TRP LEU PHE GLU ALA n/a n/a
11 3RRJ - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
12 3RS9 - BA3 C20 H27 N10 O16 P3 c1nc(c2c(n....
13 3RSS Kd = 6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 3RTA - ALA ALA TRP LEU PHE GLU ALA n/a n/a
15 3RRB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
16 3RSQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3RU2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
18 3RRE - ALA ALA TRP LEU PHE GLU ALA n/a n/a
19 3RTD - ALA ALA TRP LEU PHE GLU ALA n/a n/a
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3RT9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3RTG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 3RRF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3RS8 Kd = 5.1 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
5 3RTB - ALA TRP LEU PHE GLU ALA n/a n/a
6 3RTE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RTC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 3RSG - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
9 3RSF - B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
10 3RT7 - ALA ALA TRP LEU PHE GLU ALA n/a n/a
11 3RRJ - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
12 3RS9 - BA3 C20 H27 N10 O16 P3 c1nc(c2c(n....
13 3RSS Kd = 6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 3RTA - ALA ALA TRP LEU PHE GLU ALA n/a n/a
15 3RRB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
16 3RSQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3RU2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
18 3RRE - ALA ALA TRP LEU PHE GLU ALA n/a n/a
19 3RTD - ALA ALA TRP LEU PHE GLU ALA n/a n/a
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3RT9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3RTG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 3RRF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3RS8 Kd = 5.1 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
5 3RTB - ALA TRP LEU PHE GLU ALA n/a n/a
6 3RTE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RTC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 3RSG - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
9 3RSF - B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
10 3RT7 - ALA ALA TRP LEU PHE GLU ALA n/a n/a
11 3RRJ - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
12 3RS9 - BA3 C20 H27 N10 O16 P3 c1nc(c2c(n....
13 3RSS Kd = 6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 3RTA - ALA ALA TRP LEU PHE GLU ALA n/a n/a
15 3RRB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
16 3RSQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3RU2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
18 3RRE - ALA ALA TRP LEU PHE GLU ALA n/a n/a
19 3RTD - ALA ALA TRP LEU PHE GLU ALA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA TRP LEU PHE GLU ALA; Similar ligands found: 131
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA TRP LEU PHE GLU ALA 1 1
2 ALA ALA TRP LEU PHE GLU ALA 0.90099 1
3 PRO ALA TRP LEU PHE GLU ALA 0.731092 0.884615
4 ALA PRO ALA TRP LEU PHE GLU ALA 0.706349 0.779661
5 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.583942 0.793103
6 ALA LEU ASP LYS TRP ASP 0.575221 0.865385
7 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.560284 0.754098
8 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.559055 0.882353
9 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.553571 0.86
10 GLU LEU GLU LYS TRP ALA SER 0.54918 0.818182
11 GLY LEU MET TRP LEU SER TYR PHE VAL 0.548148 0.741935
12 ALA LEU ASP LYS TRP GLN ASN 0.534483 0.882353
13 ACE GLU TRP TRP TRP 0.528302 0.895833
14 ILE ASP TRP PHE GLU GLY LYS GLU 0.525926 0.818182
15 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.52459 0.633333
16 ALA LEU ASP LYS TRP ALA SER 0.520325 0.803571
17 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.519084 0.789474
18 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.516667 0.865385
19 ILE ASP TRP PHE ASP GLY LYS GLU 0.514706 0.818182
20 TRP GLU GLU LEU 0.513761 0.957447
21 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.510791 0.867925
22 ASP GLU ASP LYS TRP ASP ASP PHE 0.508333 0.807692
23 ACE ASN TRP GLU THR PHE 0.507692 0.8
24 GLU LEU ASP HOX TRP ALA SER 0.507576 0.821429
25 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.507463 0.789474
26 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.507246 0.785714
27 PRO GLN PHE SER LEU TRP LYS ARG 0.49635 0.762712
28 TYR TRP ALA ALA ALA ALA 0.495726 0.82
29 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.492857 0.766667
30 GLU LEU ASP LYS TRP ALA GLY 0.492188 0.849057
31 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.490066 0.686567
32 GLU LEU ASP LYS TRP ALA SER 0.484615 0.803571
33 ARG LEU TRP SER 0.483333 0.733333
34 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.482269 0.703125
35 ASP SER TRP LYS ASP GLY CYS TYR 0.481203 0.745763
36 GLU LEU ASP LYS TRP ALA ASN 0.480916 0.818182
37 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.479452 0.789474
38 TYR GLU TRP 0.478261 0.84
39 ILE ASP TRP PHE ASP GLY LYS ASP 0.477941 0.818182
40 GLU LEU ASP ORN TRP ALA SER 0.477273 0.818182
41 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.472973 0.779661
42 ASP TRP GLU ILE VAL 0.471545 0.9375
43 ALA SER ASN GLU ASN TRP GLU THR MET 0.470149 0.709677
44 LEU GLU PHE GLN GLY 0.469565 0.711538
45 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.464912 0.770833
46 PHE LEU GLU LYS 0.464286 0.74
47 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.462121 0.736842
48 0ZN 0.46087 0.895833
49 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.46 0.779661
50 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.455224 0.701754
51 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.453416 0.636364
52 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.451128 0.6875
53 FME ASP VAL GLU ALA TRP LEU 0.450704 0.849057
54 LYS TRP LYS 0.449541 0.784314
55 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.449367 0.730159
56 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.449275 0.814815
57 GLU LEU ASP HIS TRP ALA SER 0.449275 0.803571
58 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.448276 0.75
59 GLU ALA ASP LYS TRP GLN SER 0.447761 0.724138
60 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.447205 0.641791
61 ALA GLU THR PHE TYR VAL ASP GLY 0.444444 0.722222
62 ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 0.441718 0.71875
63 SER LEU LEU MET TRP ILE THR GLN ALA 0.440559 0.725806
64 SER LEU LEU MET TRP ILE THR GLN LEU 0.439716 0.725806
65 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.439252 0.826087
66 SER LEU LEU MET TRP ILE THR GLN VAL 0.4375 0.725806
67 GLU GLN ASP LYS TRP ALA SER 0.437037 0.724138
68 ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO 0.436975 0.642857
69 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.435714 0.615385
70 GLU ASN LEU TYR PHE GLN 0.435484 0.727273
71 SER LEU LEU MET TRP ILE THR GLN CYS 0.434483 0.725806
72 SER LEU LEU MET TRP ILE THR GLN SER 0.433566 0.725806
73 ASP PHE GLU ASP TYR GLU PHE ASP 0.433333 0.679245
74 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.433333 0.737705
75 SER TRP PHE PRO 0.433071 0.640625
76 SER SER VAL VAL GLY VAL TRP TYR LEU 0.432624 0.775862
77 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.43125 0.626866
78 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.43125 0.681818
79 ASP ALA GLU PHE ARG HIS ASP 0.430769 0.683333
80 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.430657 0.727273
81 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.430556 0.803571
82 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.42953 0.75
83 ACE LEU PHE PHE GLK CF0 GLU 0.428571 0.745098
84 GLU LEU ASP NRG TRP ALA SER 0.428571 0.625
85 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.427673 0.69697
86 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.427481 0.677966
87 THR ASN GLU PHE TYR ALA 0.427419 0.678571
88 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.425373 0.75
89 THR TYR LYS PHE PHE GLU GLN 0.424 0.627119
90 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.424 0.627119
91 ALA GLU THR PHE 0.423423 0.686275
92 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.423358 0.737705
93 ALA PHE THR 0.421569 0.632653
94 GLU ASN GLN LYS GLU TYR PHE PHE 0.420635 0.62069
95 LYS TRP 0.420561 0.76
96 GLU ASP ASN ASP TRP ASN 0.419643 0.784314
97 ASP TRP ASN 0.419643 0.784314
98 SER SER ARG LYS GLU TYR TYR ALA 0.419355 0.603175
99 GLU ASN ASP LYS TRP ALA SER 0.419118 0.711864
100 X95 0.416667 0.722222
101 LSW 0.416667 0.722222
102 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.415493 0.677966
103 ASN ASP TRP LEU LEU PRO SER TYR 0.414013 0.657143
104 ASP PHE GLU GLU ILE 0.413793 0.734694
105 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.41358 0.642857
106 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.413534 0.722222
107 SER SER VAL ILE GLY VAL TRP TYR LEU 0.412162 0.762712
108 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.410596 0.676923
109 PHE ASN GLU LEU SER HIS LEU 0.409836 0.75
110 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.409639 0.737705
111 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.409639 0.676471
112 SER PRO LEU ASP SER LEU TRP TRP ILE 0.409396 0.69697
113 GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA 0.409091 0.690909
114 MET LEU ILE TYR SER MET TRP GLY LYS 0.408805 0.69697
115 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.408759 0.678571
116 PHE LEU SER TYR LYS 0.408 0.661017
117 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.407895 0.737705
118 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.407407 0.714286
119 GLU ILE ILE ASN PHE GLU LYS LEU 0.407407 0.660714
120 ALA GLU ALA ALA GLN ALA 0.407407 0.666667
121 SER ILE ILE ASN PHE GLU LYS LEU 0.407407 0.616667
122 GLN GLU GLU TRP SEP THR VAL MET 0.406897 0.671642
123 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.406897 0.703125
124 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.406897 0.645161
125 THR ASN GLU PHE TYR PHE 0.40678 0.679245
126 THR ASN GLU PHE ALA PHE 0.40678 0.734694
127 MET TYR TRP TYR PRO TYR 0.405594 0.651515
128 ARG GLN ALA ASN PHE LEU GLY LYS ILE ASN 0.404959 0.62963
129 TRP GLU TYR ILE PRO ASN VAL 0.403846 0.686567
130 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.4 0.696429
131 ASP ALA GLU PHE ARG HIS ASP SER 0.4 0.683333
Ligand no: 2; Ligand: NDP; Similar ligands found: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 DG1 0.68 1
8 1DG 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 2AM 0.529412 0.87013
23 6V0 0.519685 0.974026
24 NAP 0.514493 0.922078
25 EAD 0.507143 0.949367
26 A2D 0.504673 0.921053
27 TXE 0.503876 0.935897
28 NA0 0.496454 0.910256
29 TXD 0.496124 0.911392
30 SAP 0.495575 0.875
31 AGS 0.495575 0.875
32 P1H 0.493056 0.925926
33 CO7 0.489796 0.791209
34 TAP 0.489362 0.864198
35 PAP 0.482456 0.907895
36 BA3 0.481818 0.921053
37 NAJ PZO 0.478261 0.924051
38 ATP 0.477876 0.921053
39 B4P 0.477477 0.921053
40 ADP 0.477477 0.921053
41 AP5 0.477477 0.921053
42 OAD 0.47541 0.897436
43 5FA 0.473684 0.921053
44 AR6 0.473684 0.896104
45 APR 0.473684 0.896104
46 AQP 0.473684 0.921053
47 AN2 0.473214 0.909091
48 3OD 0.467742 0.897436
49 50T 0.464912 0.884615
50 PO4 PO4 A A A A PO4 0.463415 0.857143
51 V3L 0.461538 0.896104
52 2A5 0.46087 0.85
53 A1R 0.459016 0.841463
54 ADQ 0.459016 0.897436
55 4AD 0.459016 0.875
56 OVE 0.458716 0.8375
57 OMR 0.458647 0.813953
58 PPS 0.457627 0.811765
59 AD9 0.456897 0.897436
60 CA0 0.45614 0.897436
61 M33 0.45614 0.884615
62 ADJ 0.455882 0.879518
63 A3P 0.455357 0.894737
64 ACP 0.452174 0.897436
65 ENP 0.451613 0.85
66 UP5 0.451128 0.948052
67 SRP 0.45 0.8625
68 ANP 0.449153 0.897436
69 ACQ 0.449153 0.897436
70 PRX 0.448276 0.82716
71 5AL 0.445378 0.884615
72 7D4 0.443478 0.8375
73 ADX 0.443478 0.811765
74 AMP 0.436364 0.894737
75 A 0.436364 0.894737
76 4TC 0.433824 0.924051
77 7D3 0.433628 0.8375
78 ETB 0.433566 0.797753
79 DCA 0.433566 0.788889
80 1ZZ 0.433071 0.802326
81 BIS 0.433071 0.864198
82 00A 0.432 0.864198
83 ATF 0.429752 0.886076
84 0T1 0.427586 0.788889
85 5SV 0.427419 0.788235
86 8QN 0.427419 0.884615
87 3AM 0.427273 0.857143
88 N01 0.426573 0.884615
89 PR8 0.425197 0.811765
90 WAQ 0.425197 0.841463
91 LAD 0.425197 0.821429
92 DTP 0.425 0.8375
93 AMO 0.424 0.886076
94 PAJ 0.424 0.843373
95 APC 0.423729 0.886076
96 UPA 0.423358 0.935897
97 48N 0.422222 0.853659
98 FYA 0.421875 0.860759
99 PTJ 0.421875 0.853659
100 CNA 0.421429 0.910256
101 PUA 0.42069 0.9125
102 NXX 0.419118 0.910256
103 DND 0.419118 0.910256
104 AV2 0.418033 0.848101
105 COA 0.417808 0.788889
106 3UK 0.417323 0.897436
107 OOB 0.416 0.909091
108 IVC 0.415584 0.78022
109 DAT 0.415254 0.8375
110 NDO 0.414966 0.897436
111 139 0.414286 0.901235
112 3AT 0.413223 0.896104
113 TAT 0.413223 0.886076
114 YLB 0.413043 0.784091
115 62F 0.4125 0.823529
116 ABM 0.412281 0.848101
117 YAP 0.412214 0.875
118 YLP 0.411765 0.784091
119 ME8 0.410853 0.802326
120 NB8 0.410853 0.853659
121 SON 0.410256 0.886076
122 DLL 0.409449 0.909091
123 AHX 0.409449 0.853659
124 COS 0.409396 0.771739
125 AMX 0.409396 0.797753
126 CAO 0.409396 0.763441
127 30N 0.409396 0.72449
128 7D5 0.409091 0.8125
129 4UW 0.408759 0.9125
130 APX 0.407692 0.841463
131 SRA 0.40708 0.85
132 CMX 0.406667 0.788889
133 SCO 0.406667 0.788889
134 TYM 0.405797 0.886076
135 COD 0.405594 0.777778
136 OXK 0.405229 0.771739
137 CA6 0.405229 0.70297
138 A12 0.405172 0.886076
139 AP2 0.405172 0.886076
140 9SN 0.40458 0.853659
141 LAQ 0.404412 0.802326
142 T5A 0.404255 0.914634
143 FAM 0.403974 0.771739
144 ACO 0.403974 0.763441
145 FCX 0.403974 0.763441
146 AMP MG 0.403509 0.825
147 VO4 ADP 0.403226 0.860759
148 ADP VO4 0.403226 0.860759
149 YLC 0.402878 0.823529
150 1VU 0.402597 0.763441
151 FA5 0.401515 0.886076
152 HAX 0.401316 0.771739
153 APU 0.4 0.923077
154 TXA 0.4 0.886076
155 A U 0.4 0.898734
156 4UU 0.4 0.948052
157 AFH 0.4 0.843373
158 CAJ 0.4 0.771739
159 AR6 AR6 0.4 0.871795
Ligand no: 3; Ligand: NPW; Similar ligands found: 144
No: Ligand ECFP6 Tc MDL keys Tc
1 NPW 1 1
2 NAX 0.803738 0.987342
3 NZQ 0.761062 0.974684
4 XNP 0.732759 0.9625
5 NDP 0.692308 0.962025
6 A2R 0.666667 0.875
7 A22 0.64486 0.898734
8 ATR 0.640777 0.860759
9 TXP 0.631148 0.890244
10 NA7 0.621622 0.876543
11 DG1 0.615385 0.962025
12 1DG 0.615385 0.962025
13 A2P 0.598039 0.848101
14 0WD 0.582677 0.962025
15 NJP 0.574803 0.888889
16 25L 0.550847 0.898734
17 ODP 0.550388 0.902439
18 NMN AMP PO4 0.546154 0.9125
19 NAI 0.544 0.949367
20 25A 0.53913 0.886076
21 2AM 0.529412 0.8375
22 NAP 0.525547 0.8875
23 6V0 0.507812 0.9375
24 NA0 0.507143 0.876543
25 A2D 0.504673 0.886076
26 TAP 0.5 0.833333
27 AGS 0.495575 0.843373
28 SAP 0.495575 0.843373
29 AR6 0.486726 0.8625
30 APR 0.486726 0.8625
31 TXD 0.484615 0.878049
32 PAP 0.482456 0.873418
33 BA3 0.481818 0.886076
34 TXE 0.480916 0.901235
35 ATP 0.477876 0.886076
36 ADP 0.477477 0.886076
37 B4P 0.477477 0.886076
38 AP5 0.477477 0.886076
39 AP0 0.477273 0.91358
40 EAD 0.475524 0.938272
41 OAD 0.47541 0.864198
42 5FA 0.473684 0.886076
43 AQP 0.473684 0.886076
44 AN2 0.473214 0.875
45 CO7 0.469799 0.824176
46 3OD 0.467742 0.864198
47 PO4 PO4 A A A A PO4 0.463415 0.825
48 ENP 0.463415 0.819277
49 V3L 0.461538 0.8625
50 ACQ 0.461538 0.8875
51 2A5 0.46087 0.864198
52 ADQ 0.459016 0.864198
53 OVE 0.458716 0.807229
54 AD9 0.456897 0.864198
55 M33 0.45614 0.851852
56 CA0 0.45614 0.864198
57 7D4 0.45614 0.807229
58 ADJ 0.455882 0.892857
59 A3P 0.455357 0.860759
60 P1H 0.452703 0.939024
61 50T 0.452174 0.851852
62 ACP 0.452174 0.8875
63 PR8 0.448 0.847059
64 A1R 0.447154 0.855422
65 7D3 0.446429 0.807229
66 PPS 0.445378 0.784091
67 00A 0.443548 0.833333
68 ATF 0.441667 0.853659
69 3AM 0.440367 0.825
70 UP5 0.440298 0.9125
71 3UK 0.44 0.864198
72 SRP 0.438017 0.876543
73 OMR 0.437037 0.806818
74 ANP 0.436975 0.864198
75 AMP 0.436364 0.860759
76 A 0.436364 0.860759
77 PRX 0.435897 0.819277
78 4AD 0.435484 0.888889
79 NDO 0.434483 0.864198
80 4TC 0.433824 0.91358
81 5AL 0.433333 0.851852
82 BIS 0.433071 0.855422
83 AFH 0.431818 0.835294
84 CNA 0.431655 0.9
85 ADX 0.431034 0.784091
86 AV2 0.429752 0.817073
87 DND 0.42963 0.876543
88 NXX 0.42963 0.876543
89 OOB 0.427419 0.875
90 N01 0.426573 0.851852
91 9SN 0.426357 0.823529
92 LAQ 0.425373 0.795455
93 3AT 0.425 0.886076
94 FA5 0.423077 0.9
95 48N 0.422222 0.845238
96 7D5 0.422018 0.783133
97 1ZZ 0.421875 0.795455
98 DLL 0.420635 0.875
99 AMX 0.418919 0.831461
100 A12 0.417391 0.876543
101 AP2 0.417391 0.876543
102 8QN 0.416 0.851852
103 AMP MG 0.415929 0.795181
104 T5A 0.414286 0.927711
105 LAD 0.414062 0.857143
106 WAQ 0.414062 0.855422
107 ETB 0.413793 0.831461
108 DCA 0.413793 0.822222
109 TAT 0.413223 0.853659
110 UPA 0.413043 0.901235
111 AMO 0.412698 0.9
112 PAJ 0.412698 0.813953
113 ABM 0.412281 0.817073
114 YAP 0.412214 0.888889
115 APC 0.411765 0.876543
116 PTJ 0.410853 0.823529
117 ME8 0.410853 0.837209
118 TXA 0.410853 0.853659
119 HAX 0.410596 0.804348
120 AHX 0.409449 0.86747
121 CAO 0.409396 0.795699
122 COA 0.408163 0.822222
123 0T1 0.408163 0.822222
124 APX 0.407692 0.811765
125 SRA 0.40708 0.819277
126 NAJ PZO 0.406897 0.890244
127 ADP MG 0.40678 0.807229
128 SOP 0.405229 0.804348
129 5SV 0.404762 0.781609
130 139 0.404255 0.891566
131 BEF ADP 0.403361 0.788235
132 ADP BEF 0.403361 0.788235
133 DDS 0.401639 0.82716
134 DTP 0.401639 0.851852
135 PUA 0.401361 0.902439
136 NB8 0.4 0.86747
137 4UU 0.4 0.9125
138 APU 0.4 0.888889
139 A4P 0.4 0.883721
140 AR6 AR6 0.4 0.839506
141 COS 0.4 0.804348
142 A U 0.4 0.865854
143 FYA 0.4 0.875
144 30N 0.4 0.755102
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RS8; Ligand: APR; 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: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RS8; Ligand: APR; 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: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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