Receptor
PDB id Resolution Class Description Source Keywords
3RS9 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 P1,P3-DI(ADENOSINE-5') TRIPHOSPHAT 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:3;
Valid;
none;
submit data
719.84 n/a O=C([...
BA3 A:493;
A:494;
Valid;
Valid;
none;
none;
submit data
756.407 C20 H27 N10 O16 P3 c1nc(...
GOL A:495;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
K A:491;
Part of Protein;
none;
submit data
39.098 K [K+]
MG A:492;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
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: BA3; Similar ligands found: 412
No: Ligand ECFP6 Tc MDL keys Tc
1 BA3 1 1
2 AP5 0.984615 1
3 B4P 0.984615 1
4 A2D 0.938462 1
5 5FA 0.927536 0.971831
6 AQP 0.927536 0.971831
7 ATP 0.913043 0.971831
8 AGS 0.887324 0.92
9 SAP 0.887324 0.92
10 ADP 0.869565 0.971831
11 AN2 0.857143 0.958333
12 AR6 0.847222 0.971831
13 APR 0.847222 0.971831
14 M33 0.84507 0.958333
15 AD9 0.835616 0.945205
16 ACP 0.833333 0.945205
17 A 0.808824 0.943662
18 AMP 0.808824 0.943662
19 ADX 0.794521 0.873418
20 CA0 0.794521 0.945205
21 ANP 0.789474 0.945205
22 ACQ 0.789474 0.945205
23 50T 0.783784 0.931507
24 ABM 0.774648 0.917808
25 PRX 0.773333 0.893333
26 ATF 0.769231 0.932432
27 A22 0.7625 0.985915
28 AMP MG 0.760563 0.891892
29 AP2 0.753425 0.932432
30 A12 0.753425 0.932432
31 SRA 0.746479 0.893333
32 A1R 0.743902 0.907895
33 ADQ 0.743902 0.972222
34 TAT 0.74359 0.932432
35 25L 0.741176 0.985915
36 5AL 0.734177 0.931507
37 APC 0.727273 0.932432
38 OAD 0.72619 0.945205
39 AU1 0.723684 0.945205
40 ADP MG 0.723684 0.905405
41 G3A 0.719101 0.921053
42 SRP 0.716049 0.906667
43 BEF ADP 0.714286 0.881579
44 ADP BEF 0.714286 0.881579
45 G5P 0.711111 0.921053
46 8QN 0.710843 0.931507
47 3OD 0.709302 0.945205
48 GTA 0.703297 0.886076
49 4AD 0.702381 0.92
50 ADP PO3 0.696203 0.943662
51 RBY 0.696203 0.932432
52 ADV 0.696203 0.932432
53 00A 0.694118 0.907895
54 OOB 0.690476 0.958333
55 5SV 0.690476 0.848101
56 25A 0.690476 0.971831
57 BIS 0.689655 0.907895
58 ATP MG 0.6875 0.905405
59 PAJ 0.682353 0.884615
60 AMO 0.682353 0.932432
61 UP5 0.680851 0.945946
62 AHX 0.674419 0.896104
63 DLL 0.674419 0.958333
64 SON 0.666667 0.906667
65 3UK 0.666667 0.945205
66 ALF ADP 0.662651 0.87013
67 ADP ALF 0.662651 0.87013
68 A4P 0.659794 0.843373
69 WAQ 0.659091 0.883117
70 LAD 0.659091 0.860759
71 PR8 0.659091 0.85
72 MAP 0.658824 0.92
73 GAP 0.658537 0.893333
74 ITT 0.658228 0.916667
75 7D4 0.658228 0.88
76 AFH 0.655914 0.909091
77 ANP MG 0.654762 0.894737
78 VO4 ADP 0.654762 0.931507
79 ADP VO4 0.654762 0.931507
80 NB8 0.651685 0.896104
81 PTJ 0.651685 0.871795
82 1ZZ 0.651685 0.839506
83 FYA 0.651685 0.931507
84 TXA 0.651685 0.932432
85 ME8 0.651685 0.839506
86 T5A 0.646465 0.864198
87 9SN 0.637363 0.896104
88 48N 0.635417 0.896104
89 XYA 0.632353 0.84507
90 RAB 0.632353 0.84507
91 ADN 0.632353 0.84507
92 YAP 0.630435 0.92
93 FA5 0.630435 0.932432
94 DND 0.628866 0.958904
95 6V0 0.628866 0.921053
96 NAX 0.628866 0.897436
97 NXX 0.628866 0.958904
98 NAI 0.628866 0.933333
99 TXD 0.628866 0.933333
100 XAH 0.623656 0.839506
101 AOC 0.623377 0.821918
102 OMR 0.622449 0.851852
103 TXE 0.622449 0.933333
104 2A5 0.621951 0.893333
105 DAL AMP 0.62069 0.905405
106 4UV 0.617021 0.92
107 AP0 0.616162 0.921053
108 ATR 0.614458 0.943662
109 PAP 0.614458 0.957747
110 5N5 0.614286 0.819444
111 5AS 0.6125 0.77907
112 ADP BMA 0.611111 0.945205
113 A2R 0.609195 0.958333
114 CNA 0.607843 0.958904
115 7D3 0.607595 0.88
116 A4D 0.605634 0.819444
117 5CD 0.605634 0.805556
118 4UU 0.604167 0.92
119 4TC 0.6 0.921053
120 ADJ 0.598039 0.875
121 139 0.598039 0.897436
122 LAQ 0.591837 0.839506
123 A A 0.586957 0.944444
124 YLP 0.585859 0.819277
125 3AT 0.581395 0.944444
126 EP4 0.581081 0.753247
127 COD 0.580952 0.811765
128 JB6 0.580645 0.907895
129 A3P 0.580247 0.943662
130 4UW 0.58 0.884615
131 ATP A A A 0.578947 0.957747
132 7D5 0.578947 0.853333
133 MYR AMP 0.574468 0.817073
134 TYM 0.574257 0.932432
135 DTA 0.573333 0.810811
136 M2T 0.573333 0.734177
137 3DH 0.571429 0.773333
138 G5A 0.569767 0.77907
139 UPA 0.568627 0.933333
140 YLB 0.568627 0.819277
141 YLC 0.568627 0.839506
142 TSB 0.566667 0.819277
143 NAD 0.566038 0.958333
144 MTA 0.565789 0.773333
145 3AM 0.564103 0.902778
146 DTP 0.563218 0.88
147 SSA 0.561798 0.8
148 A2P 0.560976 0.929577
149 AHZ 0.56 0.817073
150 NA7 0.55914 0.932432
151 IOT 0.557692 0.809524
152 PPS 0.556818 0.85
153 6AD 0.556818 0.884615
154 TYR AMP 0.556701 0.906667
155 VMS 0.555556 0.788235
156 AR6 AR6 0.555556 0.944444
157 54H 0.555556 0.788235
158 A3D 0.555556 0.945205
159 YLA 0.552381 0.819277
160 AMP DBH 0.55102 0.918919
161 A5A 0.550562 0.807229
162 TAD 0.55 0.884615
163 6RE 0.55 0.7375
164 AYB 0.54717 0.809524
165 AVV 0.543478 0.896104
166 7MD 0.54 0.8625
167 52H 0.538462 0.77907
168 NSS 0.537634 0.8
169 ZAS 0.5375 0.766234
170 BTX 0.537037 0.819277
171 A3N 0.536585 0.786667
172 J7C 0.536585 0.746835
173 IMO 0.536585 0.902778
174 NAE 0.535714 0.92
175 AV2 0.533333 0.891892
176 53H 0.532609 0.77907
177 5CA 0.532609 0.8
178 BT5 0.53211 0.809524
179 ARU 0.531915 0.8375
180 2AM 0.531646 0.916667
181 NAQ 0.530973 0.896104
182 EAD 0.530435 0.897436
183 S4M 0.53012 0.666667
184 ARG AMP 0.529412 0.807229
185 LA8 ALF 3PG 0.528846 0.8375
186 AF3 ADP 3PG 0.528846 0.8375
187 ALF ADP 3PG 0.528846 0.8375
188 7DT 0.528736 0.957747
189 DDS 0.52809 0.853333
190 V3L 0.52809 0.944444
191 ZID 0.526316 0.945205
192 DSH 0.52439 0.725
193 LPA AMP 0.524272 0.817073
194 MAO 0.52381 0.759036
195 DSZ 0.521277 0.8
196 LSS 0.521277 0.761364
197 P5A 0.520833 0.744444
198 DZD 0.518182 0.909091
199 5X8 0.517241 0.763158
200 DAT 0.517241 0.88
201 GP3 0.516854 0.921053
202 FB0 0.516667 0.784091
203 NVA LMS 0.515789 0.761364
204 RGT 0.515152 0.932432
205 5AD 0.513889 0.746479
206 YLY 0.513274 0.809524
207 M24 0.513274 0.873418
208 N0B 0.513043 0.841463
209 P1H 0.512605 0.875
210 OVE 0.512195 0.88
211 GJV 0.511905 0.728395
212 LEU LMS 0.510417 0.761364
213 7MC 0.509434 0.841463
214 NAJ PZO 0.508929 0.871795
215 KAA 0.505155 0.752809
216 GSU 0.505155 0.77907
217 SFG 0.5 0.75
218 NAD IBO 0.5 0.894737
219 NJP 0.5 0.945946
220 6C6 0.5 0.857143
221 NDE 0.5 0.932432
222 FDA 0.495935 0.833333
223 0WD 0.495495 0.921053
224 4TA 0.495495 0.829268
225 YSA 0.49505 0.8
226 A7D 0.494253 0.776316
227 7DD 0.494253 0.957747
228 6FA 0.491935 0.864198
229 NDC 0.491803 0.896104
230 128 0.490566 0.776471
231 SA8 0.488889 0.707317
232 A5D 0.488889 0.810811
233 MHZ 0.488636 0.697674
234 71V 0.488372 0.883117
235 NEC 0.488095 0.746667
236 A3G 0.488095 0.8
237 Y3J 0.486842 0.726027
238 ODP 0.486486 0.909091
239 7D7 0.486486 0.743243
240 GGZ 0.484211 0.825
241 FAD 0.484127 0.875
242 FAS 0.484127 0.875
243 SFD 0.484127 0.752688
244 SAI 0.483516 0.734177
245 SAH 0.483516 0.74359
246 G A A A 0.482143 0.871795
247 NPW 0.481818 0.886076
248 NDP 0.481818 0.921053
249 PO4 PO4 A A A A PO4 0.479592 0.929577
250 GTP 0.478723 0.894737
251 SMM 0.478723 0.686047
252 NAJ PYZ 0.478632 0.873418
253 6IA 0.478261 0.814815
254 SAM 0.478261 0.690476
255 NZQ 0.477477 0.909091
256 TXP 0.477477 0.921053
257 EEM 0.473118 0.690476
258 AAT 0.473118 0.707317
259 PGS 0.47191 0.858974
260 7C5 0.471154 0.818182
261 DA 0.470588 0.853333
262 D5M 0.470588 0.853333
263 FNK 0.469231 0.804598
264 62F 0.469231 0.886076
265 GSP 0.46875 0.85
266 2SA 0.468085 0.906667
267 A3T 0.466667 0.821918
268 FAY 0.465649 0.886076
269 AAM 0.465116 0.943662
270 U A G G 0.464912 0.883117
271 A A A 0.464646 0.905405
272 GEK 0.463918 0.7375
273 AMZ 0.463415 0.890411
274 C2R 0.463415 0.878378
275 S7M 0.463158 0.690476
276 4YB 0.462264 0.781609
277 AMP NAD 0.462185 0.906667
278 RFL 0.462121 0.843373
279 A3S 0.460674 0.810811
280 WSA 0.458716 0.809524
281 Z5A 0.458333 0.8
282 XNP 0.45614 0.873418
283 AIR 0.455696 0.875
284 N6P 0.454545 0.915493
285 62X 0.454545 0.666667
286 DCA 0.452991 0.802326
287 ETB 0.452991 0.811765
288 NIA 0.452381 0.8
289 K15 0.45 0.682353
290 A6D 0.45 0.743902
291 PUA 0.449153 0.884615
292 6K6 0.44898 0.90411
293 6G0 0.447917 0.860759
294 V1N 0.447619 0.944444
295 GDP 0.446809 0.894737
296 649 0.445455 0.764045
297 COA 0.445378 0.802326
298 0T1 0.445378 0.802326
299 0UM 0.444444 0.698795
300 12D 0.444444 0.785714
301 GCP 0.443299 0.871795
302 G1R 0.443299 0.883117
303 3AD 0.443038 0.805556
304 GNH 0.442105 0.883117
305 P5F 0.442029 0.823529
306 101 0.44186 0.853333
307 NAP 0.438017 0.945205
308 MGP 0.4375 0.860759
309 A U 0.4375 0.894737
310 APU 0.4375 0.894737
311 KB1 0.436893 0.719512
312 7RP 0.436782 0.901408
313 F2N 0.435714 0.813953
314 2VA 0.434783 0.8
315 TAP 0.434426 0.907895
316 DG1 0.434426 0.921053
317 COS 0.434426 0.784091
318 1DG 0.434426 0.921053
319 CAO 0.434426 0.775281
320 30N 0.434426 0.734043
321 AMX 0.434426 0.811765
322 S8M 0.434343 0.759494
323 GTG 0.433962 0.886076
324 FA9 0.432624 0.864198
325 7RA 0.431818 0.930556
326 AS 0.431818 0.810127
327 NHD 0.431034 0.931507
328 CMX 0.430894 0.802326
329 SCO 0.430894 0.802326
330 NA0 0.430894 0.932432
331 QQY 0.430233 0.815789
332 ACK 0.430233 0.861111
333 CC5 0.428571 0.816901
334 ACO 0.427419 0.775281
335 FAM 0.427419 0.784091
336 FCX 0.427419 0.775281
337 SXZ 0.427184 0.710843
338 8BR 0.426966 0.881579
339 GDD 0.424528 0.884615
340 GKE 0.424528 0.884615
341 GDC 0.424528 0.884615
342 GNP 0.424242 0.871795
343 HAX 0.424 0.784091
344 PLP AAD 0.423729 0.761364
345 TM1 0.423077 0.77381
346 2BA 0.422222 0.942857
347 CMP 0.422222 0.928571
348 2MC 0.421875 0.75
349 NAD BBN 0.421053 0.864198
350 SO8 0.421053 0.789474
351 FYN 0.420635 0.802326
352 3KK 0.420635 0.784091
353 SLU 0.420168 0.790698
354 26A 0.419753 0.763158
355 NMN AMP PO4 0.418803 0.894737
356 QQX 0.418605 0.805195
357 MGO 0.418367 0.8375
358 G2R 0.417476 0.860759
359 COK 0.417323 0.784091
360 SOP 0.417323 0.784091
361 MCD 0.417323 0.784091
362 CA6 0.417323 0.71134
363 OXK 0.417323 0.784091
364 RMB 0.41573 0.847222
365 FAI 0.41573 0.890411
366 NAD CJ3 0.414815 0.833333
367 NMX 0.414062 0.741935
368 1VU 0.414062 0.775281
369 CMC 0.414062 0.784091
370 CO6 0.414062 0.784091
371 1RB 0.413793 0.859155
372 RP1 0.413793 0.866667
373 SP1 0.413793 0.866667
374 ANZ 0.412844 0.8
375 SCA 0.412214 0.784091
376 NFD 0.411765 0.907895
377 J7V 0.41129 0.833333
378 SCD 0.410853 0.802326
379 CAJ 0.410853 0.784091
380 ZDA 0.410526 0.84
381 NVA 2AD 0.410526 0.74359
382 IDP 0.410526 0.893333
383 D3Y 0.41 0.813333
384 KH3 0.409091 0.674419
385 U G A 0.409091 0.839506
386 5GP 0.408602 0.881579
387 G 0.408602 0.881579
388 N01 0.408333 0.931507
389 G2Q 0.407767 0.860759
390 BCO 0.407692 0.784091
391 A1S 0.407692 0.784091
392 3HC 0.407692 0.793103
393 1HE 0.407692 0.766667
394 IVC 0.407692 0.793103
395 MLC 0.407692 0.784091
396 3D1 0.407407 0.773333
397 3L1 0.407407 0.773333
398 VRT 0.40625 0.769231
399 CAA 0.40458 0.793103
400 YE1 0.40458 0.813953
401 COO 0.40458 0.784091
402 MCA 0.40458 0.775281
403 GMV 0.40404 0.871795
404 3NZ 0.403846 0.805195
405 CNV FAD 0.402878 0.793103
406 2FA 0.402439 0.813333
407 ZZB 0.401709 0.77381
408 MC4 0.401515 0.741935
409 2CP 0.401515 0.775281
410 JLN 0.4 0.864865
411 FAD NBT 0.4 0.75
412 P2P 0.4 0.876712
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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