Receptor
PDB id Resolution Class Description Source Keywords
3RRJ 2.5 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,P5-DI(ADENOSINE-5') PENTAPHOSPH 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:2;
Valid;
none;
submit data
719.84 n/a O=C([...
AP5 A:492;
Valid;
none;
submit data
916.367 C20 H29 N10 O22 P5 c1nc(...
GOL A:493;
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+]
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: AP5; Similar ligands found: 405
No: Ligand ECFP6 Tc MDL keys Tc
1 AP5 1 1
2 B4P 1 1
3 BA3 0.984615 1
4 5FA 0.942029 0.971831
5 AQP 0.942029 0.971831
6 ATP 0.927536 0.971831
7 A2D 0.924242 1
8 ADP 0.884058 0.971831
9 AGS 0.875 0.92
10 SAP 0.875 0.92
11 AN2 0.84507 0.958333
12 APR 0.835616 0.971831
13 AR6 0.835616 0.971831
14 M33 0.833333 0.958333
15 AD9 0.824324 0.945205
16 ACP 0.821918 0.945205
17 ANP 0.802632 0.945205
18 ACQ 0.802632 0.945205
19 AMP 0.797101 0.943662
20 A 0.797101 0.943662
21 ADX 0.783784 0.873418
22 CA0 0.783784 0.945205
23 50T 0.773333 0.931507
24 ABM 0.763889 0.917808
25 PRX 0.763158 0.893333
26 ATF 0.759494 0.932432
27 TAT 0.75641 0.932432
28 A22 0.753086 0.985915
29 25L 0.752941 0.985915
30 AMP MG 0.75 0.891892
31 AP2 0.743243 0.932432
32 A12 0.743243 0.932432
33 APC 0.74026 0.932432
34 SRA 0.736111 0.893333
35 ADQ 0.73494 0.972222
36 A1R 0.73494 0.907895
37 5AL 0.725 0.931507
38 G5P 0.722222 0.921053
39 OAD 0.717647 0.945205
40 ADP MG 0.714286 0.905405
41 AU1 0.714286 0.945205
42 G3A 0.711111 0.921053
43 SRP 0.707317 0.906667
44 BEF ADP 0.705128 0.881579
45 ADP BEF 0.705128 0.881579
46 8QN 0.702381 0.931507
47 3OD 0.701149 0.945205
48 GTA 0.695652 0.886076
49 4AD 0.694118 0.92
50 UP5 0.691489 0.945946
51 ADP PO3 0.6875 0.943662
52 RBY 0.6875 0.932432
53 ADV 0.6875 0.932432
54 00A 0.686047 0.907895
55 5SV 0.682353 0.848101
56 OOB 0.682353 0.958333
57 25A 0.682353 0.971831
58 BIS 0.681818 0.907895
59 ATP MG 0.679012 0.905405
60 AMO 0.674419 0.932432
61 PAJ 0.674419 0.884615
62 ITT 0.670886 0.916667
63 7D4 0.670886 0.88
64 MAP 0.670588 0.92
65 A4P 0.670103 0.843373
66 DLL 0.666667 0.958333
67 AHX 0.666667 0.896104
68 3UK 0.659091 0.945205
69 SON 0.658228 0.906667
70 T5A 0.656566 0.864198
71 ALF ADP 0.654762 0.87013
72 ADP ALF 0.654762 0.87013
73 WAQ 0.651685 0.883117
74 PR8 0.651685 0.85
75 LAD 0.651685 0.860759
76 GAP 0.650602 0.893333
77 AFH 0.648936 0.909091
78 VO4 ADP 0.647059 0.931507
79 ANP MG 0.647059 0.894737
80 ADP VO4 0.647059 0.931507
81 NB8 0.644444 0.896104
82 1ZZ 0.644444 0.839506
83 FYA 0.644444 0.931507
84 PTJ 0.644444 0.871795
85 ME8 0.644444 0.839506
86 TXA 0.644444 0.932432
87 2A5 0.634146 0.893333
88 9SN 0.630435 0.896104
89 48N 0.628866 0.896104
90 ATR 0.626506 0.943662
91 PAP 0.626506 0.957747
92 FA5 0.623656 0.932432
93 YAP 0.623656 0.92
94 RAB 0.623188 0.84507
95 XYA 0.623188 0.84507
96 ADN 0.623188 0.84507
97 TXD 0.622449 0.933333
98 NAX 0.622449 0.897436
99 DND 0.622449 0.958904
100 6V0 0.622449 0.921053
101 NXX 0.622449 0.958904
102 NAI 0.622449 0.933333
103 7D3 0.620253 0.88
104 XAH 0.617021 0.839506
105 OMR 0.616162 0.851852
106 TXE 0.616162 0.933333
107 AOC 0.615385 0.821918
108 DAL AMP 0.613636 0.905405
109 4UV 0.610526 0.92
110 AP0 0.61 0.921053
111 5N5 0.605634 0.819444
112 5AS 0.604938 0.77907
113 ADP BMA 0.604396 0.945205
114 A2R 0.602273 0.958333
115 CNA 0.601942 0.958904
116 4UU 0.597938 0.92
117 A4D 0.597222 0.819444
118 5CD 0.597222 0.805556
119 4TC 0.594059 0.921053
120 3AT 0.593023 0.944444
121 139 0.592233 0.897436
122 ADJ 0.592233 0.875
123 LAQ 0.585859 0.839506
124 A A 0.580645 0.944444
125 YLP 0.58 0.819277
126 COD 0.575472 0.811765
127 DTP 0.574713 0.88
128 JB6 0.574468 0.907895
129 4UW 0.574257 0.884615
130 EP4 0.573333 0.753247
131 A3P 0.573171 0.943662
132 ATP A A A 0.572917 0.957747
133 7D5 0.571429 0.853333
134 TYM 0.568627 0.932432
135 MYR AMP 0.568421 0.817073
136 6AD 0.568182 0.884615
137 M2T 0.565789 0.734177
138 DTA 0.565789 0.810811
139 3DH 0.564103 0.773333
140 G5A 0.563218 0.77907
141 UPA 0.563107 0.933333
142 YLB 0.563107 0.819277
143 YLC 0.563107 0.839506
144 NAD 0.560748 0.958333
145 TSB 0.56044 0.819277
146 MTA 0.558442 0.773333
147 3AM 0.556962 0.902778
148 SSA 0.555556 0.8
149 AHZ 0.554455 0.817073
150 A2P 0.554217 0.929577
151 NA7 0.553191 0.932432
152 IOT 0.552381 0.809524
153 TYR AMP 0.55102 0.906667
154 PPS 0.550562 0.85
155 A3D 0.550459 0.945205
156 7MD 0.55 0.8625
157 AR6 AR6 0.55 0.944444
158 VMS 0.549451 0.788235
159 54H 0.549451 0.788235
160 YLA 0.54717 0.819277
161 AMP DBH 0.545455 0.918919
162 TAD 0.544554 0.884615
163 A5A 0.544444 0.807229
164 AV2 0.544444 0.891892
165 6RE 0.54321 0.7375
166 AYB 0.542056 0.809524
167 7DT 0.54023 0.957747
168 DDS 0.539326 0.853333
169 AVV 0.537634 0.896104
170 52H 0.532609 0.77907
171 BTX 0.53211 0.819277
172 NSS 0.531915 0.8
173 NAE 0.530973 0.92
174 ZAS 0.530864 0.766234
175 A3N 0.53012 0.786667
176 J7C 0.53012 0.746835
177 IMO 0.53012 0.902778
178 DAT 0.528736 0.88
179 BT5 0.527273 0.809524
180 5CA 0.526882 0.8
181 53H 0.526882 0.77907
182 NAQ 0.526316 0.896104
183 ARU 0.526316 0.8375
184 EAD 0.525862 0.897436
185 RGT 0.525253 0.932432
186 2AM 0.525 0.916667
187 ARG AMP 0.524272 0.807229
188 LA8 ALF 3PG 0.52381 0.8375
189 AF3 ADP 3PG 0.52381 0.8375
190 ALF ADP 3PG 0.52381 0.8375
191 S4M 0.52381 0.666667
192 V3L 0.522222 0.944444
193 ZID 0.521739 0.945205
194 LPA AMP 0.519231 0.817073
195 7MC 0.518868 0.841463
196 DSH 0.518072 0.725
197 MAO 0.517647 0.759036
198 DSZ 0.515789 0.8
199 LSS 0.515789 0.761364
200 P5A 0.515464 0.744444
201 DZD 0.513514 0.909091
202 FB0 0.512397 0.784091
203 5X8 0.511364 0.763158
204 GP3 0.511111 0.921053
205 NVA LMS 0.510417 0.761364
206 YLY 0.508772 0.809524
207 M24 0.508772 0.873418
208 N0B 0.508621 0.841463
209 P1H 0.508333 0.875
210 5AD 0.506849 0.746479
211 OVE 0.506024 0.88
212 GJV 0.505882 0.728395
213 7DD 0.505747 0.957747
214 LEU LMS 0.505155 0.761364
215 NAJ PZO 0.504425 0.871795
216 GSU 0.5 0.77907
217 KAA 0.5 0.752809
218 128 0.5 0.776471
219 NEC 0.5 0.746667
220 NDE 0.495868 0.932432
221 NJP 0.495495 0.945946
222 NAD IBO 0.495495 0.894737
223 6C6 0.494505 0.857143
224 SFG 0.494382 0.75
225 FDA 0.491935 0.833333
226 0WD 0.491071 0.921053
227 4TA 0.491071 0.829268
228 YSA 0.490196 0.8
229 GTP 0.489362 0.894737
230 A7D 0.488636 0.776316
231 6FA 0.488 0.864198
232 NDC 0.487805 0.896104
233 A5D 0.483516 0.810811
234 SA8 0.483516 0.707317
235 MHZ 0.483146 0.697674
236 71V 0.482759 0.883117
237 A3G 0.482353 0.8
238 ODP 0.482143 0.909091
239 Y3J 0.480519 0.726027
240 SFD 0.480315 0.752688
241 FAS 0.480315 0.875
242 FAD 0.480315 0.875
243 7D7 0.48 0.743243
244 GGZ 0.479167 0.825
245 SAI 0.478261 0.734177
246 SAH 0.478261 0.74359
247 G A A A 0.477876 0.871795
248 NDP 0.477477 0.921053
249 NPW 0.477477 0.886076
250 PO4 PO4 A A A A PO4 0.474747 0.929577
251 NAJ PYZ 0.474576 0.873418
252 SMM 0.473684 0.686047
253 TXP 0.473214 0.921053
254 NZQ 0.473214 0.909091
255 6IA 0.473118 0.814815
256 SAM 0.473118 0.690476
257 AAT 0.468085 0.707317
258 EEM 0.468085 0.690476
259 7C5 0.466667 0.818182
260 PGS 0.466667 0.858974
261 FNK 0.465649 0.804598
262 62F 0.465649 0.886076
263 D5M 0.465116 0.853333
264 DA 0.465116 0.853333
265 N6P 0.464646 0.915493
266 GSP 0.463918 0.85
267 2SA 0.463158 0.906667
268 FAY 0.462121 0.886076
269 A3T 0.461538 0.821918
270 U A G G 0.46087 0.883117
271 A A A 0.46 0.905405
272 AAM 0.45977 0.943662
273 GEK 0.459184 0.7375
274 RFL 0.458647 0.843373
275 6G0 0.458333 0.860759
276 S7M 0.458333 0.690476
277 AMP NAD 0.458333 0.906667
278 4YB 0.457944 0.781609
279 AMZ 0.457831 0.890411
280 C2R 0.457831 0.878378
281 GDP 0.457447 0.894737
282 A3S 0.455556 0.810811
283 WSA 0.454545 0.809524
284 Z5A 0.454545 0.8
285 12D 0.453704 0.785714
286 XNP 0.452174 0.873418
287 AIR 0.45 0.875
288 62X 0.45 0.666667
289 ETB 0.449153 0.811765
290 DCA 0.449153 0.802326
291 MGP 0.447917 0.860759
292 NIA 0.447059 0.8
293 K15 0.445545 0.682353
294 A6D 0.445545 0.743902
295 PUA 0.445378 0.884615
296 6K6 0.444444 0.90411
297 V1N 0.443396 0.944444
298 0T1 0.441667 0.802326
299 COA 0.441667 0.802326
300 649 0.441441 0.764045
301 0UM 0.44 0.698795
302 P5F 0.438849 0.823529
303 G1R 0.438776 0.883117
304 GCP 0.438776 0.871795
305 GNH 0.4375 0.883117
306 3AD 0.4375 0.805556
307 101 0.436782 0.853333
308 NAP 0.434426 0.945205
309 GNP 0.434343 0.871795
310 APU 0.433628 0.894737
311 A U 0.433628 0.894737
312 KB1 0.432692 0.719512
313 F2N 0.432624 0.813953
314 7RP 0.431818 0.901408
315 DG1 0.430894 0.921053
316 TAP 0.430894 0.907895
317 AMX 0.430894 0.811765
318 30N 0.430894 0.734043
319 COS 0.430894 0.784091
320 1DG 0.430894 0.921053
321 CAO 0.430894 0.775281
322 2VA 0.430108 0.8
323 S8M 0.43 0.759494
324 GTG 0.429907 0.886076
325 FA9 0.429577 0.864198
326 MGO 0.428571 0.8375
327 SCO 0.427419 0.802326
328 CMX 0.427419 0.802326
329 NA0 0.427419 0.932432
330 NHD 0.42735 0.931507
331 AS 0.426966 0.810127
332 7RA 0.426966 0.930556
333 ACK 0.425287 0.861111
334 QQY 0.425287 0.815789
335 FAM 0.424 0.784091
336 FCX 0.424 0.775281
337 ACO 0.424 0.775281
338 CC5 0.423077 0.816901
339 SXZ 0.423077 0.710843
340 8BR 0.422222 0.881579
341 ZDA 0.421053 0.84
342 IDP 0.421053 0.893333
343 HAX 0.420635 0.784091
344 GDD 0.420561 0.884615
345 GKE 0.420561 0.884615
346 GDC 0.420561 0.884615
347 PLP AAD 0.420168 0.761364
348 J7V 0.419355 0.833333
349 TM1 0.419048 0.77381
350 2MC 0.418605 0.75
351 NAD BBN 0.41791 0.864198
352 CMP 0.417582 0.928571
353 2BA 0.417582 0.942857
354 FYN 0.417323 0.802326
355 3KK 0.417323 0.784091
356 SO8 0.416667 0.789474
357 SLU 0.416667 0.790698
358 NMN AMP PO4 0.415254 0.894737
359 26A 0.414634 0.763158
360 SOP 0.414062 0.784091
361 COK 0.414062 0.784091
362 MCD 0.414062 0.784091
363 OXK 0.414062 0.784091
364 CA6 0.414062 0.71134
365 QQX 0.413793 0.805195
366 G2R 0.413462 0.860759
367 NAD CJ3 0.411765 0.833333
368 FAI 0.411111 0.890411
369 RMB 0.411111 0.847222
370 1VU 0.410853 0.775281
371 CMC 0.410853 0.784091
372 CO6 0.410853 0.784091
373 NMX 0.410853 0.741935
374 ANZ 0.409091 0.8
375 SCA 0.409091 0.784091
376 RP1 0.409091 0.866667
377 SP1 0.409091 0.866667
378 1RB 0.409091 0.859155
379 NFD 0.408333 0.907895
380 SCD 0.407692 0.802326
381 CAJ 0.407692 0.784091
382 NVA 2AD 0.40625 0.74359
383 U G A 0.406015 0.839506
384 D3Y 0.405941 0.813333
385 KH3 0.405405 0.674419
386 N01 0.404959 0.931507
387 A1S 0.40458 0.784091
388 MLC 0.40458 0.784091
389 3HC 0.40458 0.793103
390 IVC 0.40458 0.793103
391 BCO 0.40458 0.784091
392 1HE 0.40458 0.766667
393 5GP 0.404255 0.881579
394 G 0.404255 0.881579
395 G2Q 0.403846 0.860759
396 3L1 0.402439 0.773333
397 3D1 0.402439 0.773333
398 VRT 0.402062 0.769231
399 COO 0.401515 0.784091
400 YE1 0.401515 0.813953
401 MCA 0.401515 0.775281
402 CAA 0.401515 0.793103
403 GMV 0.4 0.871795
404 3NZ 0.4 0.805195
405 CNV FAD 0.4 0.793103
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
Feedback