Receptor
PDB id Resolution Class Description Source Keywords
3RSQ 2.05 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 NADH 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(N...
K A:491;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
NAI A:492;
 Valid;
 none;
 submit data
665.441 C21 H29 N7 O14 P2 c1nc(...
NAX A:493;
 Valid;
 none;
 submit data
683.456 C21 H31 N7 O15 P2 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 (2D)
Ligand no: 1; Ligand: ALA TRP LEU PHE GLU ALA; Similar ligands found: 117
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA TRP LEU PHE GLU ALA 1 1
2 ALA ALA TRP LEU PHE GLU ALA 0.901961 1
3 PRO ALA TRP LEU PHE GLU ALA 0.725 0.87037
4 ALA PRO ALA TRP LEU PHE GLU ALA 0.714286 0.783333
5 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.610169 0.728814
6 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.580153 0.886792
7 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.573427 0.783333
8 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.567376 0.770492
9 ALA LEU ASP LYS TRP ASP 0.554622 0.851852
10 ACE ASN TRP GLU THR PHE 0.548387 0.818182
11 GLY LEU MET TRP LEU SER TYR PHE VAL 0.536765 0.746032
12 TRP GLU GLU LEU 0.53211 0.958333
13 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.529412 0.803571
14 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.527273 0.914894
15 GLU LEU GLU LYS TRP ALA SER 0.527132 0.821429
16 ACE GLU TRP TRP TRP 0.523364 0.877551
17 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.521368 0.862745
18 ILE ASP TRP PHE GLU GLY LYS GLU 0.517986 0.821429
19 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.510791 0.886792
20 ALA LEU ASP LYS TRP GLN ASN 0.508197 0.867925
21 GLU LEU ASP HOX TRP ALA SER 0.507463 0.839286
22 PRO GLN PHE SER LEU TRP LYS ARG 0.507353 0.779661
23 ILE ASP TRP PHE ASP GLY LYS GLU 0.507143 0.821429
24 TYR TRP ALA ALA ALA ALA 0.504274 0.823529
25 ALA LEU ASP LYS TRP ALA SER 0.503876 0.807018
26 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.503704 0.793103
27 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.5 0.884615
28 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.496403 0.793103
29 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.493506 0.701493
30 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.488722 0.684211
31 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.488189 0.639344
32 ARG LEU TRP SER 0.487805 0.75
33 GLU LEU ASP ORN TRP ALA SER 0.485075 0.821429
34 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.482517 0.783333
35 GLU LEU ASP LYS TRP ALA GLY 0.481203 0.851852
36 ASP TRP GLU ILE VAL 0.475806 0.938776
37 ALA SER ASN GLU ASN TRP GLU THR MET 0.474074 0.725806
38 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.473333 0.783333
39 ASP GLU ASP LYS TRP ASP ASP PHE 0.472441 0.796296
40 ILE ASP TRP PHE ASP GLY LYS ASP 0.471429 0.821429
41 GLU LEU ASP LYS TRP ALA SER 0.470588 0.807018
42 GLU LEU ASP LYS TRP ALA ASN 0.467153 0.821429
43 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.467105 0.691176
44 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.466667 0.703125
45 LEU GLU PHE GLN GLY 0.465517 0.730769
46 ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 0.464968 0.723077
47 VAL GLY LEU TRP LYS SER 0.464 0.8
48 SER GLY ILE PHE LEU GLU THR SER 0.463415 0.666667
49 TYR GLU TRP 0.461538 0.843137
50 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.460526 0.783333
51 ASP ALA GLU PHE ARG HIS ASP 0.460317 0.62069
52 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.458904 0.766667
53 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.457364 0.732143
54 0ZN 0.456897 0.877551
55 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.454545 0.741379
56 SER LEU LEU MET TRP ILE THR GLN ALA 0.454545 0.741935
57 SER LEU ARG PHE LEU TYR GLU GLY 0.451852 0.621212
58 SER LEU LEU MET TRP ILE THR GLN LEU 0.450704 0.741935
59 GLU LEU ASP HIS TRP ALA SER 0.45 0.807018
60 SER LEU LEU MET TRP ILE THR GLN CYS 0.448276 0.741935
61 FME ASP VAL GLU ALA TRP LEU 0.447552 0.833333
62 SER LEU LEU MET TRP ILE THR GLN SER 0.447552 0.741935
63 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.445946 0.766667
64 SER LEU LEU MET TRP ILE THR GLN VAL 0.445205 0.725806
65 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.445122 0.656716
66 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.444444 0.92
67 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.440994 0.746032
68 ALA GLU THR PHE TYR VAL ASP GLY 0.440945 0.727273
69 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.44 0.754098
70 GLU ALA ASP LYS TRP GLN SER 0.438849 0.741379
71 SER TRP PHE PRO 0.4375 0.646154
72 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.437126 0.632353
73 SER SER VAL VAL GLY VAL TRP TYR LEU 0.43662 0.779661
74 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.434783 0.706897
75 LYS TRP LYS 0.434783 0.773585
76 PRO GLY LEU TRP LYS SER 0.431655 0.851852
77 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.431655 0.745455
78 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.430657 0.766667
79 GLU LEU ASP NRG TRP ALA SER 0.42953 0.638889
80 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.427586 0.807018
81 PHE LEU GLU LYS 0.42735 0.730769
82 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.425532 0.803571
83 GLU GLN ASP LYS TRP ALA SER 0.425532 0.741379
84 GLU ASN LEU TYR PHE GLN 0.425197 0.745455
85 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.424837 0.69697
86 ASP TRP ASN 0.421053 0.803922
87 ACE LEU PHE PHE GLK CF0 GLU 0.419643 0.764706
88 SER SER VAL ILE GLY VAL TRP TYR LEU 0.418919 0.766667
89 ALA PHE THR 0.417476 0.64
90 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.416667 0.754098
91 THR ASN GLU PHE TYR ALA 0.416 0.696429
92 ASN ASP TRP LEU LEU PRO SER TYR 0.415094 0.671429
93 SER PRO LEU ASP SER LEU TRP TRP ILE 0.413333 0.701493
94 X95 0.413223 0.740741
95 LSW 0.413223 0.740741
96 ALA GLU THR PHE 0.410714 0.692308
97 PRO ALA TRP ASP GLU THR ASN LEU 0.410596 0.754098
98 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.410448 0.694915
99 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.410448 0.714286
100 GLU ASN ASP LYS TRP ALA SER 0.408451 0.728814
101 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.406897 0.630769
102 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.406897 0.66129
103 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.406452 0.741935
104 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.406061 0.712121
105 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.406061 0.641791
106 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.405882 0.691176
107 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.405405 0.741935
108 TRP GLU TYR ILE PRO ASN VAL 0.405063 0.701493
109 GLU ASP ASN ASP TRP ASN 0.403509 0.803922
110 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.402778 0.694915
111 MET LEU ILE TYR SER MET TRP GLY LYS 0.402439 0.701493
112 ASP ALA ASP GLU GLU ASP PHE 0.401709 0.74
113 ASP PHE GLU GLU ILE 0.401709 0.74
114 ARG GLN ALA ASN PHE LEU GLY LYS ILE ASN 0.401639 0.648148
115 MET TYR TRP TYR PRO TYR 0.401361 0.656716
116 SER ARG TYR TRP ALA ILE ARG THR ARG 0.401274 0.661765
117 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.401235 0.686567
Ligand no: 2; Ligand: NAI; Similar ligands found: 287
No: Ligand ECFP6 Tc MDL keys Tc
1 NAI 1 1
2 0WD 0.814815 0.986842
3 NDP 0.803738 0.986842
4 AP0 0.743119 0.961039
5 NMN AMP PO4 0.704348 0.960526
6 NAX 0.663717 0.961538
7 A2D 0.659574 0.933333
8 80F 0.65 0.925926
9 6V0 0.649123 0.986842
10 TXE 0.62931 0.948052
11 BA3 0.628866 0.933333
12 AP5 0.622449 0.933333
13 B4P 0.622449 0.933333
14 TXD 0.62069 0.923077
15 APR 0.613861 0.907895
16 AR6 0.613861 0.907895
17 EAD 0.609375 0.961538
18 AGS 0.607843 0.8625
19 ADP 0.606061 0.907895
20 50T 0.60396 0.871795
21 ATP 0.60396 0.907895
22 HEJ 0.60396 0.907895
23 AT4 0.6 0.873418
24 AN2 0.6 0.896104
25 A22 0.598131 0.921053
26 5FA 0.598039 0.907895
27 AQP 0.598039 0.907895
28 CA0 0.594059 0.909091
29 M33 0.594059 0.896104
30 AD9 0.592233 0.884615
31 NAJ PZO 0.592 0.935897
32 P1H 0.590909 0.9375
33 ACP 0.588235 0.884615
34 KG4 0.588235 0.909091
35 4AD 0.587156 0.886076
36 A1R 0.587156 0.851852
37 PRX 0.582524 0.8375
38 ANP 0.580952 0.884615
39 3OD 0.580357 0.909091
40 SRP 0.579439 0.873418
41 ADX 0.578431 0.821429
42 OAD 0.576577 0.909091
43 5AL 0.575472 0.896104
44 HQG 0.574074 0.896104
45 NAJ PYZ 0.573643 0.890244
46 A3R 0.572727 0.851852
47 ADJ 0.569106 0.890244
48 8LQ 0.568807 0.873418
49 UP5 0.566667 0.960526
50 ACQ 0.566038 0.884615
51 8LH 0.564815 0.873418
52 9X8 0.5625 0.8625
53 A 0.561224 0.881579
54 AMP 0.561224 0.881579
55 8LE 0.560748 0.8625
56 ATF 0.555556 0.873418
57 QA7 0.554545 0.8625
58 JNT 0.553571 0.884615
59 6YZ 0.550459 0.884615
60 8QN 0.54955 0.896104
61 25L 0.547826 0.921053
62 4TC 0.544715 0.935897
63 AMO 0.544643 0.897436
64 ADQ 0.544643 0.909091
65 PAJ 0.544643 0.853659
66 ABM 0.544554 0.858974
67 45A 0.544554 0.858974
68 NPW 0.544 0.949367
69 LAD 0.54386 0.831325
70 PR8 0.54386 0.821429
71 WAQ 0.54386 0.851852
72 DQV 0.541667 0.946667
73 DG1 0.541353 0.986842
74 1DG 0.541353 0.986842
75 AMP MG 0.54 0.868421
76 00A 0.539823 0.875
77 NZQ 0.539683 0.974026
78 1ZZ 0.53913 0.811765
79 BIS 0.53913 0.851852
80 APC 0.537736 0.873418
81 OMR 0.536585 0.823529
82 25A 0.535714 0.907895
83 5SV 0.535714 0.797619
84 OOB 0.535714 0.921053
85 3UK 0.535088 0.909091
86 A12 0.533981 0.873418
87 AP2 0.533981 0.873418
88 B5V 0.530435 0.897436
89 DND 0.528455 0.922078
90 CNA 0.527559 0.922078
91 AHX 0.526316 0.864198
92 DLL 0.526316 0.921053
93 NB8 0.525862 0.864198
94 ME8 0.525862 0.811765
95 PTJ 0.525862 0.841463
96 FYA 0.525862 0.871795
97 KMQ 0.525424 0.897436
98 B5M 0.525424 0.886076
99 SRA 0.524752 0.8375
100 ADP MG 0.52381 0.881579
101 ADP BEF 0.52381 0.881579
102 SON 0.52381 0.873418
103 TAT 0.522936 0.873418
104 T99 0.522936 0.873418
105 OZV 0.522124 0.907895
106 YLP 0.520325 0.793103
107 48N 0.520325 0.864198
108 L3W 0.52 0.973333
109 YLB 0.52 0.793103
110 AU1 0.518868 0.884615
111 ADP PO3 0.518519 0.881579
112 ATP MG 0.518519 0.881579
113 V2G 0.518182 0.841463
114 9SN 0.516949 0.864198
115 BEF ADP 0.513761 0.858974
116 DAL AMP 0.513274 0.871795
117 TXA 0.512821 0.897436
118 FA5 0.512605 0.897436
119 B5Y 0.512605 0.886076
120 GAP 0.509091 0.860759
121 9ZA 0.508772 0.851852
122 9ZD 0.508772 0.851852
123 4UU 0.508197 0.960526
124 YLC 0.507937 0.833333
125 T5A 0.507812 0.925926
126 RBY 0.504587 0.873418
127 APC MG 0.504587 0.858974
128 ADV 0.504587 0.873418
129 4UW 0.504 0.924051
130 TXP 0.503876 0.911392
131 VO4 ADP 0.5 0.860759
132 LAQ 0.5 0.811765
133 TYM 0.5 0.897436
134 G3A 0.5 0.8875
135 F2R 0.5 0.813953
136 ANP MG 0.5 0.871795
137 ALF ADP 0.5 0.817073
138 COD 0.496183 0.786517
139 YLA 0.496124 0.813953
140 139 0.496124 0.9125
141 AFH 0.495935 0.853659
142 G5P 0.495935 0.8875
143 XAH 0.495868 0.811765
144 BT5 0.492424 0.784091
145 AYB 0.492308 0.784091
146 A4P 0.492188 0.880952
147 GTA 0.491935 0.855422
148 4UV 0.491803 0.960526
149 A2R 0.491228 0.896104
150 MAP 0.486957 0.8625
151 XNP 0.484848 0.936709
152 NAD 0.484848 0.921053
153 UPA 0.484375 0.948052
154 7MD 0.483871 0.833333
155 ARG AMP 0.483871 0.781609
156 MYR AMP 0.483333 0.790698
157 NA7 0.483051 0.873418
158 YLY 0.477941 0.784091
159 ATR 0.477477 0.881579
160 ALF ADP 3PG 0.476562 0.809524
161 AOC 0.47619 0.792208
162 ATP A 0.47541 0.894737
163 ATP A A A 0.47541 0.894737
164 BTX 0.473684 0.793103
165 NDP DTT 0.472222 0.902439
166 5AS 0.472222 0.736264
167 GA7 0.472 0.873418
168 LMS 0.471154 0.77907
169 NAQ 0.471014 0.864198
170 LEU LMS 0.470588 0.709677
171 ADP BMA 0.470588 0.884615
172 N0B 0.467626 0.835294
173 A3D 0.466667 0.909091
174 NJP 0.466165 0.910256
175 IOT 0.465649 0.784091
176 AF3 ADP 3PG 0.465116 0.809524
177 PAP 0.464286 0.894737
178 D4F 0.463768 0.833333
179 NAE 0.463768 0.886076
180 NAD TDB 0.461538 0.907895
181 NAD IBO 0.461538 0.907895
182 7MC 0.461538 0.813953
183 H1Q 0.459459 0.846154
184 DZD 0.459259 0.876543
185 ZID 0.457143 0.909091
186 TAD 0.456693 0.853659
187 2A5 0.455357 0.8375
188 62F 0.453947 0.833333
189 AHZ 0.453125 0.790698
190 FB0 0.452055 0.76087
191 JB6 0.45082 0.851852
192 7D4 0.45045 0.825
193 ITT 0.45045 0.857143
194 LPA AMP 0.449612 0.790698
195 G5A 0.447368 0.755556
196 M24 0.446043 0.843373
197 AVV 0.445378 0.841463
198 NDC 0.442177 0.864198
199 NSS 0.441667 0.775281
200 4TA 0.441176 0.890244
201 54H 0.440678 0.764045
202 VMS 0.440678 0.764045
203 7D3 0.440367 0.825
204 5CD 0.44 0.753247
205 PPS 0.439655 0.8
206 XYA 0.438776 0.789474
207 RAB 0.438776 0.789474
208 ADN 0.438776 0.789474
209 NDE 0.438356 0.897436
210 NVA LMS 0.438017 0.731183
211 AR6 AR6 0.4375 0.883117
212 8X1 0.436975 0.731183
213 TSB 0.436975 0.793103
214 53H 0.436975 0.755556
215 DTA 0.436893 0.759494
216 A3P 0.436364 0.881579
217 A2P 0.436364 0.868421
218 A5A 0.435897 0.781609
219 FNK 0.435065 0.840909
220 HFD 0.434783 0.8625
221 JSQ 0.434783 0.8625
222 ODP 0.433824 0.924051
223 SFG 0.433628 0.725
224 Z5A 0.433566 0.858824
225 6FA 0.433333 0.835294
226 SSA 0.432203 0.775281
227 J7C 0.431193 0.702381
228 DTP 0.431034 0.825
229 P5A 0.430894 0.723404
230 AMP NAD 0.430657 0.896104
231 5N5 0.43 0.766234
232 DSZ 0.429752 0.775281
233 LSS 0.429752 0.73913
234 NO7 0.428571 0.873418
235 52H 0.428571 0.755556
236 SFD 0.427632 0.731959
237 9K8 0.427419 0.712766
238 6AD 0.42735 0.831325
239 EP4 0.427184 0.707317
240 FDA 0.426667 0.870588
241 ARU 0.42623 0.788235
242 6RE 0.425926 0.694118
243 A4D 0.425743 0.766234
244 5CA 0.425 0.775281
245 3DH 0.424528 0.725
246 AV2 0.423729 0.835443
247 AMP DBH 0.421875 0.860759
248 5X8 0.421053 0.7375
249 DAT 0.421053 0.825
250 GSU 0.419355 0.755556
251 MTA 0.419048 0.725
252 3AT 0.418803 0.883117
253 ETB 0.41844 0.786517
254 DCA 0.41844 0.777778
255 FAS 0.418301 0.845238
256 FAD 0.418301 0.845238
257 A3N 0.418182 0.759494
258 K3K 0.417323 0.797468
259 F2N 0.417178 0.850575
260 38V 0.416667 0.855422
261 7D5 0.415094 0.8
262 B1U 0.414062 0.734043
263 YSA 0.414062 0.775281
264 NAD BBN 0.412903 0.835294
265 0T1 0.412587 0.777778
266 2AM 0.411215 0.857143
267 K3E 0.410853 0.7875
268 9JJ 0.409938 0.855422
269 M2T 0.409524 0.690476
270 CUU 0.408696 0.883117
271 V47 0.408333 0.779221
272 KAA 0.408 0.731183
273 7C5 0.407692 0.790123
274 3AM 0.407407 0.844156
275 NAP 0.406897 0.909091
276 8PZ 0.40625 0.795455
277 KOY 0.406015 0.797468
278 PUA 0.405594 0.9
279 FAY 0.405063 0.855422
280 P5F 0.404908 0.83908
281 EEM 0.403361 0.670455
282 COA 0.402778 0.777778
283 RFL 0.402516 0.816092
284 GJV 0.401786 0.686047
285 6MZ 0.401786 0.846154
286 SA8 0.401709 0.686047
287 WSA 0.4 0.784091
Ligand no: 3; Ligand: NAX; Similar ligands found: 285
No: Ligand ECFP6 Tc MDL keys Tc
1 NAX 1 1
2 NPW 0.803738 0.987342
3 NAI 0.663717 0.961538
4 A2D 0.659574 0.897436
5 6V0 0.634783 0.949367
6 AR6 0.63 0.873418
7 APR 0.63 0.873418
8 BA3 0.628866 0.897436
9 AP5 0.622449 0.897436
10 B4P 0.622449 0.897436
11 AT4 0.616162 0.841463
12 AGS 0.607843 0.831325
13 TXD 0.606838 0.888889
14 ADP 0.606061 0.873418
15 HEJ 0.60396 0.873418
16 ATP 0.60396 0.873418
17 NZQ 0.603306 0.962025
18 TXE 0.601695 0.9125
19 AN2 0.6 0.8625
20 A22 0.598131 0.886076
21 AQP 0.598039 0.873418
22 5FA 0.598039 0.873418
23 CA0 0.594059 0.875
24 M33 0.594059 0.8625
25 AD9 0.592233 0.851852
26 HQG 0.588785 0.8625
27 KG4 0.588235 0.875
28 ACP 0.588235 0.875
29 50T 0.588235 0.839506
30 AP0 0.583333 0.925
31 DQV 0.581197 0.910256
32 ACQ 0.580952 0.875
33 XNP 0.580645 0.95
34 3OD 0.580357 0.875
35 OAD 0.576577 0.875
36 8LE 0.575472 0.831325
37 A1R 0.572727 0.865854
38 A3R 0.572727 0.865854
39 EAD 0.572519 0.95
40 B5V 0.571429 0.864198
41 80F 0.571429 0.939024
42 PR8 0.571429 0.857143
43 ATF 0.570093 0.841463
44 ADJ 0.569106 0.903614
45 8LQ 0.568807 0.864198
46 PRX 0.567308 0.829268
47 ANP 0.566038 0.851852
48 6YZ 0.564815 0.875
49 SRP 0.564815 0.8875
50 ADX 0.563107 0.793103
51 3UK 0.5625 0.875
52 9X8 0.5625 0.831325
53 AMP 0.561224 0.848101
54 A 0.561224 0.848101
55 5AL 0.560748 0.8625
56 4AD 0.558559 0.9
57 AMP MG 0.555556 0.835443
58 0WD 0.555556 0.949367
59 QA7 0.554545 0.831325
60 UP5 0.553719 0.924051
61 JNT 0.553571 0.875
62 00A 0.553571 0.843373
63 8LH 0.550459 0.841463
64 OOB 0.54955 0.886076
65 AP2 0.54902 0.864198
66 A12 0.54902 0.864198
67 25L 0.547826 0.886076
68 4TC 0.544715 0.925
69 ADQ 0.544643 0.875
70 ABM 0.544554 0.82716
71 45A 0.544554 0.82716
72 P1H 0.544118 0.950617
73 NDP 0.544 0.949367
74 9SN 0.543103 0.833333
75 DND 0.540984 0.8875
76 DLL 0.539823 0.886076
77 CNA 0.539683 0.911392
78 BIS 0.53913 0.843373
79 ADP MG 0.538462 0.848101
80 B5M 0.538462 0.853659
81 FA5 0.538462 0.911392
82 ADP BEF 0.538462 0.848101
83 KMQ 0.538462 0.864198
84 25A 0.535714 0.873418
85 8QN 0.535714 0.8625
86 AFH 0.533333 0.845238
87 PAJ 0.530973 0.823529
88 AMO 0.530973 0.911392
89 LAD 0.530435 0.86747
90 WAQ 0.530435 0.865854
91 AHX 0.526316 0.878049
92 TXA 0.525862 0.864198
93 ME8 0.525862 0.847059
94 1ZZ 0.525862 0.804598
95 B5Y 0.525424 0.853659
96 SRA 0.524752 0.807229
97 LAQ 0.52459 0.804598
98 APC 0.523364 0.864198
99 TAT 0.522936 0.841463
100 T99 0.522936 0.841463
101 OZV 0.522124 0.873418
102 48N 0.520325 0.855422
103 L3W 0.52 0.935897
104 T5A 0.519685 0.939024
105 AU1 0.518868 0.851852
106 ATP MG 0.518519 0.848101
107 ADP PO3 0.518519 0.848101
108 RBY 0.518519 0.864198
109 ADV 0.518519 0.864198
110 APC MG 0.518519 0.82716
111 V2G 0.518182 0.833333
112 NB8 0.512821 0.878049
113 PTJ 0.512821 0.811765
114 OMR 0.512 0.816092
115 F2R 0.511628 0.848837
116 SON 0.509434 0.864198
117 GAP 0.509091 0.829268
118 5SV 0.508772 0.790698
119 4UU 0.508197 0.924051
120 NAJ PZO 0.507576 0.901235
121 A2R 0.504425 0.8625
122 4UV 0.504132 0.924051
123 A4P 0.503937 0.872093
124 NAJ PYZ 0.503704 0.858824
125 BEF ADP 0.5 0.82716
126 DAL AMP 0.5 0.839506
127 G3A 0.5 0.855422
128 FYA 0.5 0.886076
129 NAD 0.496183 0.886076
130 G5P 0.495935 0.855422
131 XAH 0.495868 0.847059
132 9ZA 0.495652 0.821429
133 9ZD 0.495652 0.821429
134 TXP 0.492308 0.878049
135 4UW 0.492063 0.890244
136 GTA 0.491935 0.825581
137 TYM 0.488189 0.911392
138 MAP 0.486957 0.831325
139 ALF ADP 0.486726 0.788235
140 ANP MG 0.486726 0.839506
141 VO4 ADP 0.486726 0.829268
142 1DG 0.485507 0.949367
143 DG1 0.485507 0.949367
144 NAE 0.485294 0.853659
145 COD 0.484848 0.820225
146 139 0.484615 0.902439
147 YLP 0.484127 0.827586
148 DZD 0.481203 0.86747
149 BT5 0.481203 0.818182
150 ZID 0.478261 0.875
151 A3D 0.477612 0.875
152 ATR 0.477477 0.848101
153 IOT 0.476923 0.818182
154 D4F 0.474453 0.825581
155 NMN AMP PO4 0.473684 0.924051
156 YLC 0.472868 0.869048
157 UPA 0.472868 0.9125
158 YLB 0.472868 0.827586
159 5AS 0.472222 0.712766
160 NDC 0.472222 0.855422
161 GA7 0.472 0.864198
162 LMS 0.471154 0.752809
163 NAQ 0.471014 0.833333
164 NA7 0.470588 0.864198
165 AYB 0.469697 0.818182
166 YLY 0.467153 0.818182
167 NJP 0.466165 0.876543
168 NSS 0.466102 0.788889
169 54H 0.465517 0.73913
170 VMS 0.465517 0.73913
171 PAP 0.464286 0.860759
172 ITT 0.463636 0.825
173 7D4 0.463636 0.795181
174 ATP A 0.463415 0.860759
175 ATP A A A 0.463415 0.860759
176 NVA LMS 0.462185 0.763441
177 YLA 0.462121 0.848837
178 NAD TDB 0.461538 0.873418
179 8X1 0.461538 0.763441
180 NAD IBO 0.461538 0.873418
181 LPA AMP 0.460938 0.784091
182 7MD 0.460317 0.869048
183 G5A 0.460177 0.769231
184 B1U 0.459677 0.71134
185 MYR AMP 0.459016 0.784091
186 ADP BMA 0.458333 0.851852
187 TAD 0.456693 0.845238
188 2A5 0.455357 0.851852
189 P5A 0.454545 0.755319
190 ALF ADP 3PG 0.453846 0.802326
191 AF3 ADP 3PG 0.453846 0.802326
192 7D3 0.453704 0.795181
193 FB0 0.452055 0.793478
194 BTX 0.451852 0.827586
195 JB6 0.45082 0.865854
196 7MC 0.450382 0.848837
197 TSB 0.449153 0.766667
198 53H 0.449153 0.731183
199 ARG AMP 0.448819 0.816092
200 AR6 AR6 0.448819 0.85
201 AOC 0.448598 0.7625
202 NDE 0.448276 0.864198
203 A5A 0.448276 0.755556
204 H1Q 0.446429 0.814815
205 M24 0.446043 0.813953
206 AMP DBH 0.444444 0.829268
207 SSA 0.444444 0.788889
208 AHZ 0.44186 0.784091
209 DSZ 0.441667 0.788889
210 4TA 0.441176 0.903614
211 52H 0.440678 0.731183
212 5CD 0.44 0.725
213 9K8 0.439024 0.690722
214 RAB 0.438776 0.759494
215 ADN 0.438776 0.759494
216 XYA 0.438776 0.759494
217 5CA 0.436975 0.788889
218 DTA 0.436893 0.731707
219 N0B 0.43662 0.870588
220 A3P 0.436364 0.848101
221 A2P 0.436364 0.835443
222 AV2 0.435897 0.804878
223 62F 0.435065 0.825581
224 FNK 0.435065 0.853933
225 HFD 0.434783 0.831325
226 JSQ 0.434783 0.831325
227 ODP 0.433824 0.890244
228 AVV 0.433333 0.833333
229 3AT 0.431034 0.873418
230 AMP NAD 0.430657 0.8625
231 5N5 0.43 0.7375
232 LSS 0.429752 0.752688
233 8PZ 0.428571 0.808989
234 7D5 0.428571 0.771084
235 9JJ 0.427673 0.825581
236 PPS 0.42735 0.772727
237 6AD 0.42735 0.802326
238 EP4 0.427184 0.682353
239 A4D 0.425743 0.7375
240 YSA 0.425197 0.788889
241 6FA 0.423841 0.827586
242 4YB 0.423077 0.791209
243 LEU LMS 0.422764 0.723404
244 CUU 0.421053 0.873418
245 5X8 0.421053 0.753086
246 3AM 0.420561 0.8125
247 GSU 0.419355 0.788889
248 KAA 0.419355 0.763441
249 MTA 0.419048 0.698795
250 SFD 0.418301 0.727273
251 FAJ 0.418182 0.83908
252 J7C 0.418182 0.738095
253 FDA 0.417219 0.862069
254 KOY 0.416667 0.790123
255 NAP 0.416667 0.875
256 ARU 0.414634 0.761364
257 LQJ 0.414062 0.85
258 Z5A 0.413793 0.850575
259 P5F 0.41358 0.831461
260 6RE 0.412844 0.729412
261 QXG 0.41129 0.728261
262 3DH 0.411215 0.698795
263 WSA 0.410448 0.797753
264 QXP 0.409836 0.736264
265 M2T 0.409524 0.666667
266 FAS 0.409091 0.837209
267 A3G 0.409091 0.7875
268 FAD 0.409091 0.837209
269 F2N 0.408537 0.885057
270 V47 0.408333 0.772152
271 38V 0.406897 0.847059
272 DTP 0.40678 0.839506
273 DDS 0.40678 0.814815
274 V3L 0.40678 0.85
275 NO7 0.404959 0.841463
276 AMX 0.40411 0.820225
277 NDP DTT 0.403974 0.892857
278 NAD BBN 0.403846 0.806818
279 SA8 0.401709 0.72093
280 NVA 2AD 0.401709 0.771084
281 A5D 0.401709 0.731707
282 GGZ 0.401639 0.75
283 NA0 0.401361 0.864198
284 NHD 0.4 0.8625
285 Q2P 0.4 0.707865
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA TRP LEU PHE GLU ALA; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: NAI; Similar ligands found: 4
No: Ligand Similarity coefficient
1 NAJ 0.9967
2 8ID 0.9651
3 NHD 0.9450
4 A7R 0.8646
Ligand no: 3; Ligand: NAX; Similar ligands found: 2
No: Ligand Similarity coefficient
1 NAJ 0.9190
2 8ID 0.9000
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: 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 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 3RS8; Ligand: ALA TRP LEU PHE GLU ALA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 3rs8.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 19; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 19) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 20; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 20) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 21; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 21) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 22; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 22) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 23; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 23) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 24; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 24) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 25; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 25) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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