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(N...
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 (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: NDP; Similar ligands found: 180
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 1DG 0.68 1
8 DG1 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 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 NDP DTT 0.528169 0.891566
25 6V0 0.519685 0.974026
26 NAP 0.514493 0.922078
27 7L1 0.507143 0.763441
28 EAD 0.507143 0.949367
29 A2D 0.504673 0.921053
30 TXE 0.503876 0.935897
31 NA0 0.496454 0.910256
32 TXD 0.496124 0.911392
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 HQG 0.483051 0.909091
38 PAP 0.482456 0.907895
39 BA3 0.481818 0.921053
40 NAJ PZO 0.478261 0.924051
41 ATP 0.477876 0.921053
42 HEJ 0.477876 0.921053
43 B4P 0.477477 0.921053
44 AP5 0.477477 0.921053
45 ADP 0.477477 0.921053
46 OAD 0.47541 0.897436
47 5FA 0.473684 0.921053
48 APR 0.473684 0.896104
49 AR6 0.473684 0.896104
50 AQP 0.473684 0.921053
51 AN2 0.473214 0.909091
52 3OD 0.467742 0.897436
53 50T 0.464912 0.884615
54 NAJ PYZ 0.464789 0.879518
55 9X8 0.463415 0.851852
56 PO4 PO4 A A A A PO4 0.463415 0.857143
57 V3L 0.461538 0.896104
58 2A5 0.46087 0.85
59 AT4 0.460177 0.886076
60 ADQ 0.459016 0.897436
61 4AD 0.459016 0.875
62 A1R 0.459016 0.841463
63 OVE 0.458716 0.8375
64 OMR 0.458647 0.813953
65 PPS 0.457627 0.811765
66 AD9 0.456897 0.897436
67 CA0 0.45614 0.897436
68 M33 0.45614 0.884615
69 ADJ 0.455882 0.879518
70 A3P 0.455357 0.894737
71 KG4 0.452174 0.897436
72 ACP 0.452174 0.897436
73 ENP 0.451613 0.85
74 UP5 0.451128 0.948052
75 SRP 0.45 0.8625
76 ACQ 0.449153 0.897436
77 ANP 0.449153 0.897436
78 PRX 0.448276 0.82716
79 A3R 0.447154 0.841463
80 5AL 0.445378 0.884615
81 KMQ 0.445312 0.886076
82 7D4 0.443478 0.8375
83 ADX 0.443478 0.811765
84 8LQ 0.442623 0.8625
85 8LH 0.438017 0.8625
86 6YZ 0.438017 0.897436
87 A 0.436364 0.894737
88 AMP 0.436364 0.894737
89 4TC 0.433824 0.924051
90 7D3 0.433628 0.8375
91 DCA 0.433566 0.788889
92 ETB 0.433566 0.797753
93 8LE 0.433333 0.851852
94 1ZZ 0.433071 0.802326
95 BIS 0.433071 0.864198
96 JNT 0.432 0.873418
97 00A 0.432 0.864198
98 QA7 0.430894 0.851852
99 ATF 0.429752 0.886076
100 DQV 0.428571 0.934211
101 0T1 0.427586 0.788889
102 8QN 0.427419 0.884615
103 5SV 0.427419 0.788235
104 3AM 0.427273 0.857143
105 N01 0.426573 0.884615
106 LAD 0.425197 0.821429
107 WAQ 0.425197 0.841463
108 PR8 0.425197 0.811765
109 DTP 0.425 0.8375
110 PAJ 0.424 0.843373
111 AMO 0.424 0.886076
112 APC 0.423729 0.886076
113 UPA 0.423358 0.935897
114 48N 0.422222 0.853659
115 PTJ 0.421875 0.853659
116 FYA 0.421875 0.860759
117 CNA 0.421429 0.910256
118 PUA 0.42069 0.9125
119 DND 0.419118 0.910256
120 AV2 0.418033 0.848101
121 COA 0.417808 0.788889
122 3UK 0.417323 0.897436
123 OOB 0.416 0.909091
124 IVC 0.415584 0.78022
125 DAT 0.415254 0.8375
126 NDO 0.414966 0.897436
127 139 0.414286 0.901235
128 B5V 0.414062 0.886076
129 TAT 0.413223 0.886076
130 3AT 0.413223 0.896104
131 T99 0.413223 0.886076
132 L3W 0.413043 0.960526
133 YLB 0.413043 0.784091
134 62F 0.4125 0.823529
135 45A 0.412281 0.848101
136 ABM 0.412281 0.848101
137 B5M 0.412214 0.875
138 YLP 0.411765 0.784091
139 ME8 0.410853 0.802326
140 NB8 0.410853 0.853659
141 SON 0.410256 0.886076
142 DLL 0.409449 0.909091
143 AHX 0.409449 0.853659
144 COS 0.409396 0.771739
145 AMX 0.409396 0.797753
146 CAO 0.409396 0.763441
147 30N 0.409396 0.72449
148 7D5 0.409091 0.8125
149 4UW 0.408759 0.9125
150 F2R 0.408451 0.825581
151 APX 0.407692 0.841463
152 AMP MG 0.40708 0.857143
153 SRA 0.40708 0.85
154 SCO 0.406667 0.788889
155 CMX 0.406667 0.788889
156 TYM 0.405797 0.886076
157 COD 0.405594 0.777778
158 OXK 0.405229 0.771739
159 CA6 0.405229 0.70297
160 AP2 0.405172 0.886076
161 A12 0.405172 0.886076
162 OZV 0.404762 0.896104
163 9SN 0.40458 0.853659
164 LAQ 0.404412 0.802326
165 T5A 0.404255 0.914634
166 FCX 0.403974 0.763441
167 FAM 0.403974 0.771739
168 ACO 0.403974 0.763441
169 CUU 0.403361 0.896104
170 YLC 0.402878 0.823529
171 1VU 0.402597 0.763441
172 B5Y 0.401515 0.875
173 FA5 0.401515 0.886076
174 HAX 0.401316 0.771739
175 CAJ 0.4 0.771739
176 AR6 AR6 0.4 0.871795
177 TXA 0.4 0.886076
178 APU 0.4 0.923077
179 4UU 0.4 0.948052
180 AFH 0.4 0.843373
Ligand no: 3; Ligand: NPW; Similar ligands found: 168
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 7L1 0.496454 0.795699
28 HQG 0.495726 0.875
29 AGS 0.495575 0.843373
30 AR6 0.486726 0.8625
31 APR 0.486726 0.8625
32 TXD 0.484615 0.878049
33 PAP 0.482456 0.873418
34 BA3 0.481818 0.886076
35 TXE 0.480916 0.901235
36 ATP 0.477876 0.886076
37 HEJ 0.477876 0.886076
38 AP5 0.477477 0.886076
39 ADP 0.477477 0.886076
40 B4P 0.477477 0.886076
41 AP0 0.477273 0.91358
42 EAD 0.475524 0.938272
43 OAD 0.47541 0.864198
44 AQP 0.473684 0.886076
45 5FA 0.473684 0.886076
46 AT4 0.473214 0.853659
47 AN2 0.473214 0.875
48 80F 0.471014 0.927711
49 CO7 0.469799 0.824176
50 3OD 0.467742 0.864198
51 ENP 0.463415 0.819277
52 9X8 0.463415 0.821429
53 PO4 PO4 A A A A PO4 0.463415 0.825
54 ACQ 0.461538 0.8875
55 V3L 0.461538 0.8625
56 DQV 0.461538 0.898734
57 2A5 0.46087 0.864198
58 ADQ 0.459016 0.864198
59 OVE 0.458716 0.807229
60 AD9 0.456897 0.864198
61 NDP DTT 0.456376 0.882353
62 CA0 0.45614 0.864198
63 M33 0.45614 0.851852
64 7D4 0.45614 0.807229
65 ADJ 0.455882 0.892857
66 A3P 0.455357 0.860759
67 P1H 0.452703 0.939024
68 KG4 0.452174 0.864198
69 50T 0.452174 0.851852
70 ACP 0.452174 0.8875
71 6YZ 0.45 0.8875
72 B5V 0.448 0.853659
73 PR8 0.448 0.847059
74 A3R 0.447154 0.855422
75 A1R 0.447154 0.855422
76 7D3 0.446429 0.807229
77 8LE 0.445378 0.821429
78 PPS 0.445378 0.784091
79 KMQ 0.445312 0.853659
80 00A 0.443548 0.833333
81 8LQ 0.442623 0.853659
82 ATF 0.441667 0.853659
83 3AM 0.440367 0.825
84 UP5 0.440298 0.9125
85 3UK 0.44 0.864198
86 SRP 0.438017 0.876543
87 OMR 0.437037 0.806818
88 ANP 0.436975 0.864198
89 A 0.436364 0.860759
90 AMP 0.436364 0.860759
91 PRX 0.435897 0.819277
92 4AD 0.435484 0.888889
93 NDO 0.434483 0.864198
94 4TC 0.433824 0.91358
95 5AL 0.433333 0.851852
96 BIS 0.433071 0.855422
97 JNT 0.432 0.864198
98 AFH 0.431818 0.835294
99 CNA 0.431655 0.9
100 ADX 0.431034 0.784091
101 QA7 0.430894 0.821429
102 AV2 0.429752 0.817073
103 DND 0.42963 0.876543
104 OOB 0.427419 0.875
105 N01 0.426573 0.851852
106 9SN 0.426357 0.823529
107 8LH 0.42623 0.831325
108 LAQ 0.425373 0.795455
109 3AT 0.425 0.886076
110 B5M 0.423077 0.843373
111 FA5 0.423077 0.9
112 48N 0.422222 0.845238
113 7D5 0.422018 0.783133
114 1ZZ 0.421875 0.795455
115 DLL 0.420635 0.875
116 AMP MG 0.419643 0.825
117 AMX 0.418919 0.831461
118 F2R 0.41844 0.860465
119 AP2 0.417391 0.876543
120 A12 0.417391 0.876543
121 8QN 0.416 0.851852
122 CUU 0.415254 0.886076
123 T5A 0.414286 0.927711
124 WAQ 0.414062 0.855422
125 LAD 0.414062 0.857143
126 ETB 0.413793 0.831461
127 DCA 0.413793 0.822222
128 T99 0.413223 0.853659
129 TAT 0.413223 0.853659
130 L3W 0.413043 0.924051
131 UPA 0.413043 0.901235
132 PAJ 0.412698 0.813953
133 AMO 0.412698 0.9
134 45A 0.412281 0.817073
135 ABM 0.412281 0.817073
136 B5Y 0.412214 0.843373
137 APC 0.411765 0.876543
138 TXA 0.410853 0.853659
139 PTJ 0.410853 0.823529
140 ME8 0.410853 0.837209
141 HAX 0.410596 0.804348
142 ADP BEF 0.410256 0.8375
143 ADP MG 0.410256 0.8375
144 AHX 0.409449 0.86747
145 CAO 0.409396 0.795699
146 LQJ 0.409091 0.839506
147 NVA 2AD 0.408333 0.761905
148 COA 0.408163 0.822222
149 0T1 0.408163 0.822222
150 APX 0.407692 0.811765
151 SRA 0.40708 0.819277
152 NAJ PZO 0.406897 0.890244
153 NAJ PYZ 0.405405 0.848837
154 SOP 0.405229 0.804348
155 OZV 0.404762 0.8625
156 5SV 0.404762 0.781609
157 139 0.404255 0.891566
158 DDS 0.401639 0.82716
159 DTP 0.401639 0.851852
160 PUA 0.401361 0.902439
161 4UU 0.4 0.9125
162 A4P 0.4 0.883721
163 FYA 0.4 0.875
164 AR6 AR6 0.4 0.839506
165 NB8 0.4 0.86747
166 30N 0.4 0.755102
167 APU 0.4 0.888889
168 COS 0.4 0.804348
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: NDP; Similar ligands found: 6
No: Ligand Similarity coefficient
1 NAD 0.9403
2 NHD 0.9199
3 NAJ 0.9080
4 A3D 0.9036
5 8ID 0.8925
6 NAE 0.8727
Ligand no: 3; Ligand: NPW; Similar ligands found: 0
No: Ligand Similarity coefficient
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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