Receptor
PDB id Resolution Class Description Source Keywords
4C7H 1.4 Å EC: 2.3.1.97 LEISMANIA MAJOR N-MYRISTOYLTRANSFERASE IN COMPLEX WITH A PEPTIDOMIMETIC (-NH2) MOLECULE LEISHMANIA MAJOR TRANSFERASE MYRISTOYLATION
Ref.: PEPTIDOMIMETIC INHIBITORS OF N-MYRISTOYLTRANSFERASE HUMAN MALARIA AND LEISHMANIASIS PARASITES. ORG.BIOMOL.CHEM. V. 12 8132 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:1428;
A:1427;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
MG A:1422;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
COA A:1424;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
ENF A:1426;
Valid;
none;
submit data
722.096 C41 H79 N5 O5 CCCCC...
EN5 A:1423;
Valid;
none;
submit data
511.741 C27 H53 N5 O4 C1CCC...
MYA A:1425;
Valid;
none;
submit data
977.89 C35 H62 N7 O17 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WSA 1.6 Å EC: 2.3.1.97 CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N- MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A P YRAZOLE SULPHONAMIDE LIGAND (DDD85646) LEISHMANIA MAJOR ACYLTRANSFERASE TRANSFERASE DRUG DISCOVERY
Ref.: N-MYRISTOYLTRANSFERASE INHIBITORS AS NEW LEADS TO TREAT SLEEPING SICKNESS. NATURE V. 464 728 2010
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5AG5 - DLR C17 H15 N3 O S c1ccc(cc1)....
2 4CYO Ki = 1.6 nM UEK C29 H30 Cl2 F N3 O3 c1cc(ccc1C....
3 2WSA Kd = 1 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
4 4A2Z - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
5 4UCP Kd = 200 uM 9X3 C13 H20 N2 O CNCc1cccc(....
6 4A33 - PS8 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
7 4CYP - A62 C21 H23 Cl2 N O3 c1cc(ccc1C....
8 4UCM Kd = 180 uM X6W C12 H15 N3 CNCc1cc(nn....
9 5G21 - YN4 C25 H27 N5 O3 S CCOC(=O)c1....
10 4CYQ Ki = 59 nM YAU C29 H29 Cl2 F N2 O4 c1cc(ccc1C....
11 4CGP - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
12 2WUU ic50 = 68.7 nM NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
13 5AG6 - 5PE C16 H16 N2 O3 S COc1cc(ccc....
14 4CGL ic50 = 0.031 uM A6K C21 H24 Cl2 N2 O2 c1cc(ccc1C....
15 5AGE - M9M C23 H31 N3 O3 Cc1cc(no1)....
16 5A27 Ki = 0.02 uM TUT C21 H24 Cl N3 O3 [H]/N=C(Cc....
17 4A32 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
18 4C7H - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
19 4UCN - JRB C10 H15 N3 c1ccc(c(c1....
20 4C7I - JJ1 C27 H52 N4 O5 C1CCC(CC1)....
21 4CGN ic50 = 0.55 uM 7AH C21 H22 F N3 O c1cc(ccc1C....
22 5AG4 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
23 5G20 - QBY C23 H24 N2 O3 S CCSc1c2cc(....
24 4A30 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
25 4CGM ic50 = 1.02 uM CWZ C27 H28 N4 S c1cc(cc(c1....
26 4A31 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
27 5A28 Ki = 0.01 uM TUQ C20 H24 Cl N5 O2 Cc1c(c(n(n....
28 4CGO ic50 = 0.299 uM 6KV C17 H24 N6 S CN1CCC(CC1....
29 4CYN Ki = 1406 nM A6M C21 H24 Cl2 N2 O2 c1cc(ccc1C....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5AG5 - DLR C17 H15 N3 O S c1ccc(cc1)....
2 4CYO Ki = 1.6 nM UEK C29 H30 Cl2 F N3 O3 c1cc(ccc1C....
3 2WSA Kd = 1 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
4 4A2Z - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
5 4UCP Kd = 200 uM 9X3 C13 H20 N2 O CNCc1cccc(....
6 4A33 - PS8 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
7 4CYP - A62 C21 H23 Cl2 N O3 c1cc(ccc1C....
8 4UCM Kd = 180 uM X6W C12 H15 N3 CNCc1cc(nn....
9 5G21 - YN4 C25 H27 N5 O3 S CCOC(=O)c1....
10 4CYQ Ki = 59 nM YAU C29 H29 Cl2 F N2 O4 c1cc(ccc1C....
11 4CGP - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
12 2WUU ic50 = 68.7 nM NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
13 5AG6 - 5PE C16 H16 N2 O3 S COc1cc(ccc....
14 4CGL ic50 = 0.031 uM A6K C21 H24 Cl2 N2 O2 c1cc(ccc1C....
15 5AGE - M9M C23 H31 N3 O3 Cc1cc(no1)....
16 5A27 Ki = 0.02 uM TUT C21 H24 Cl N3 O3 [H]/N=C(Cc....
17 4A32 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
18 4C7H - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
19 4UCN - JRB C10 H15 N3 c1ccc(c(c1....
20 4C7I - JJ1 C27 H52 N4 O5 C1CCC(CC1)....
21 4CGN ic50 = 0.55 uM 7AH C21 H22 F N3 O c1cc(ccc1C....
22 5AG4 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
23 5G20 - QBY C23 H24 N2 O3 S CCSc1c2cc(....
24 4A30 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
25 4CGM ic50 = 1.02 uM CWZ C27 H28 N4 S c1cc(cc(c1....
26 4A31 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
27 5A28 Ki = 0.01 uM TUQ C20 H24 Cl N5 O2 Cc1c(c(n(n....
28 4CGO ic50 = 0.299 uM 6KV C17 H24 N6 S CN1CCC(CC1....
29 4CYN Ki = 1406 nM A6M C21 H24 Cl2 N2 O2 c1cc(ccc1C....
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CAF Ki = 75 nM 370 C21 H23 N5 O2 S Cc1c(c(n[n....
2 4B10 - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
3 4BBH Ki = 0.08 uM YBN C22 H23 N O4 S COc1cccc(c....
4 2YND Ki = 32 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
5 5G22 Ki = 0.1 uM YN4 C25 H27 N5 O3 S CCOC(=O)c1....
6 4B11 ic50 = 2.3 uM 7I1 C26 H26 N2 O3 Cc1c2c(ccc....
7 4CAE Ki = 18 nM 3F3 C23 H23 N3 O3 S COc1cccc(c....
8 4B12 ic50 = 10.2 uM C23 C23 H25 N O3 Cc1c2c(ccc....
9 5G1Z Ki = 4.7 uM U53 C16 H16 N2 O3 S CCOC(=O)c1....
10 2YNE Ki = 2.7 nM YNE C22 H25 N5 O2 S Cc1c(c(n(n....
11 4B13 ic50 = 2 uM X25 C23 H23 N3 O3 Cc1c2c(ccc....
12 4A95 ic50 = 2.9 uM 9MT C18 H22 N2 O S CCCCc1c(nc....
13 4B14 ic50 = 0.6 uM 4XB C23 H25 N O5 Cc1c2c(ccc....
14 4C68 - EN5 C27 H53 N5 O4 C1CCC(CC1)....
15 5AG5 - DLR C17 H15 N3 O S c1ccc(cc1)....
16 4CYO Ki = 1.6 nM UEK C29 H30 Cl2 F N3 O3 c1cc(ccc1C....
17 2WSA Kd = 1 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
18 4A2Z - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
19 4UCP Kd = 200 uM 9X3 C13 H20 N2 O CNCc1cccc(....
20 4A33 - PS8 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
21 4CYP - A62 C21 H23 Cl2 N O3 c1cc(ccc1C....
22 4UCM Kd = 180 uM X6W C12 H15 N3 CNCc1cc(nn....
23 5G21 - YN4 C25 H27 N5 O3 S CCOC(=O)c1....
24 4CYQ Ki = 59 nM YAU C29 H29 Cl2 F N2 O4 c1cc(ccc1C....
25 4CGP - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
26 2WUU ic50 = 68.7 nM NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
27 5AG6 - 5PE C16 H16 N2 O3 S COc1cc(ccc....
28 4CGL ic50 = 0.031 uM A6K C21 H24 Cl2 N2 O2 c1cc(ccc1C....
29 5AGE - M9M C23 H31 N3 O3 Cc1cc(no1)....
30 5A27 Ki = 0.02 uM TUT C21 H24 Cl N3 O3 [H]/N=C(Cc....
31 4A32 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
32 4C7H - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
33 4UCN - JRB C10 H15 N3 c1ccc(c(c1....
34 4C7I - JJ1 C27 H52 N4 O5 C1CCC(CC1)....
35 4CGN ic50 = 0.55 uM 7AH C21 H22 F N3 O c1cc(ccc1C....
36 5AG4 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
37 5G20 - QBY C23 H24 N2 O3 S CCSc1c2cc(....
38 4A30 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
39 4CGM ic50 = 1.02 uM CWZ C27 H28 N4 S c1cc(cc(c1....
40 4A31 - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
41 5A28 Ki = 0.01 uM TUQ C20 H24 Cl N5 O2 Cc1c(c(n(n....
42 4CGO ic50 = 0.299 uM 6KV C17 H24 N6 S CN1CCC(CC1....
43 4CYN Ki = 1406 nM A6M C21 H24 Cl2 N2 O2 c1cc(ccc1C....
44 4C2X - NHW C36 H64 N7 O17 P3 S CCCCCCCCCC....
45 4QBJ - 2XQ C25 H23 F3 N2 O3 Cc1c(oc2c1....
46 4UWJ - 7L5 C21 H28 Cl2 F2 N4 O2 S Cc1c(c(n(n....
47 4UWI - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
48 1IIC - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
49 1IID - NHM C36 H64 N7 O17 P3 S CCCCCCCCCC....
50 1IYK Ki = 0.25 uM MIM C33 H52 N6 O4 Cc1nccn1CC....
51 4C2Y - MYA C35 H62 N7 O17 P3 S CCCCCCCCCC....
52 4C2Z ic50 = 17 nM 646 C21 H24 Cl2 N6 O2 S Cc1c(c(n(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 CAO 0.871795 0.965909
7 AMX 0.871795 0.988235
8 30N 0.871795 0.913979
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FAM 0.857143 0.954545
12 ACO 0.857143 0.965909
13 FCX 0.857143 0.94382
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 CA6 0.836066 0.885417
18 SOP 0.836066 0.977012
19 MCD 0.836066 0.954545
20 COK 0.836066 0.977012
21 OXK 0.836066 0.977012
22 NMX 0.829268 0.903226
23 CO6 0.829268 0.977012
24 CMC 0.829268 0.977012
25 1VU 0.829268 0.965909
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 BCO 0.816 0.977012
31 3HC 0.816 0.988372
32 1HE 0.816 0.955056
33 MLC 0.816 0.977012
34 A1S 0.816 0.977012
35 IVC 0.816 0.988372
36 COD 0.810345 0.988235
37 CAA 0.809524 0.988372
38 COO 0.809524 0.977012
39 MCA 0.809524 0.965909
40 YE1 0.809524 0.965517
41 SCA 0.80315 0.977012
42 MC4 0.80315 0.923913
43 IRC 0.796875 0.988372
44 3CP 0.796875 0.977012
45 CA8 0.796875 0.885417
46 BYC 0.796875 0.977012
47 COW 0.796875 0.965909
48 2KQ 0.796875 0.955056
49 COF 0.796875 0.955056
50 HGG 0.796875 0.977012
51 1GZ 0.796875 0.965909
52 4CA 0.790698 0.965909
53 FAQ 0.790698 0.977012
54 BCA 0.790698 0.965909
55 GRA 0.784615 0.977012
56 HXC 0.784615 0.955056
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 1CZ 0.772727 0.965909
60 CO8 0.772727 0.955056
61 S0N 0.772727 0.954545
62 2NE 0.772727 0.955056
63 CIC 0.772727 0.977012
64 0FQ 0.766917 0.977012
65 ST9 0.766917 0.955056
66 4CO 0.766917 0.965909
67 UCC 0.766917 0.955056
68 MFK 0.766917 0.955056
69 DCC 0.766917 0.955056
70 MYA 0.766917 0.955056
71 5F9 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 CS8 0.755556 0.944444
75 WCA 0.755556 0.955056
76 4KX 0.75 0.944444
77 UOQ 0.75 0.955056
78 NHW 0.75 0.955056
79 HDC 0.75 0.955056
80 NHM 0.75 0.955056
81 HFQ 0.744526 0.955056
82 MRS 0.744526 0.955056
83 MRR 0.744526 0.955056
84 DAK 0.73913 0.944444
85 YNC 0.73913 0.965909
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 1HA 0.713287 0.955056
89 01K 0.708333 0.977012
90 COT 0.703448 0.977012
91 CCQ 0.695652 0.934066
92 CA3 0.693878 0.977012
93 CA5 0.671053 0.934066
94 UCA 0.666667 0.955056
95 93P 0.666667 0.965909
96 CO7 0.664234 0.977012
97 93M 0.64557 0.965909
98 OXT 0.634146 0.913979
99 5TW 0.607143 0.913979
100 4BN 0.607143 0.913979
101 PAP 0.603604 0.811765
102 JBT 0.598837 0.894737
103 BSJ 0.592814 0.944444
104 HMG 0.581081 0.943182
105 COA MYR 0.573333 0.922222
106 PLM COA 0.573333 0.922222
107 COA PLM 0.573333 0.922222
108 A3P 0.54955 0.8
109 PPS 0.547009 0.752688
110 0WD 0.521739 0.788889
111 RFC 0.490683 0.955056
112 SFC 0.490683 0.955056
113 191 0.490196 0.865979
114 3AM 0.482143 0.788235
115 PTJ 0.48062 0.872093
116 ACE SER ASP ALY THR NH2 COA 0.478261 0.932584
117 4PS 0.477477 0.682353
118 A22 0.468254 0.813953
119 A2D 0.465517 0.802326
120 PUA 0.462585 0.820225
121 PAJ 0.460938 0.883721
122 AGS 0.459016 0.806818
123 SAP 0.459016 0.806818
124 ATR 0.459016 0.8
125 3OD 0.458015 0.825581
126 ADP 0.453782 0.823529
127 A2R 0.448819 0.813953
128 BA3 0.445378 0.802326
129 NA7 0.442748 0.858824
130 OAD 0.442748 0.825581
131 ATP 0.442623 0.823529
132 AP5 0.441667 0.802326
133 B4P 0.441667 0.802326
134 APR 0.439024 0.802326
135 5FA 0.439024 0.823529
136 2A5 0.439024 0.847059
137 AQP 0.439024 0.823529
138 AR6 0.439024 0.802326
139 AN2 0.438017 0.813953
140 48N 0.435714 0.808989
141 M33 0.434426 0.813953
142 SRP 0.429688 0.837209
143 ANP 0.428571 0.804598
144 ADQ 0.427481 0.804598
145 YLB 0.426573 0.908046
146 YLP 0.425532 0.886364
147 5AL 0.425197 0.813953
148 7D3 0.425 0.793103
149 AD9 0.424 0.804598
150 APU 0.423611 0.786517
151 7D4 0.422764 0.793103
152 CA0 0.422764 0.804598
153 25L 0.422222 0.813953
154 ATF 0.421875 0.795455
155 NJP 0.421769 0.806818
156 A2P 0.421488 0.788235
157 A A A 0.421053 0.813953
158 8QN 0.419847 0.813953
159 PNS 0.419643 0.682353
160 ACP 0.419355 0.825581
161 NDP 0.417808 0.788889
162 ACQ 0.417323 0.825581
163 A1R 0.416667 0.882353
164 ATP A A A 0.416058 0.770115
165 A 0.415254 0.8
166 AMP 0.415254 0.8
167 FYA 0.414815 0.813953
168 1ZZ 0.414815 0.842697
169 TXA 0.414815 0.816092
170 NB8 0.414815 0.808989
171 AHX 0.413534 0.829545
172 DLL 0.413534 0.793103
173 00A 0.413534 0.758242
174 PAX 0.412903 0.793478
175 OMR 0.409722 0.853933
176 25A 0.409091 0.802326
177 OOB 0.409091 0.793103
178 NPW 0.408163 0.822222
179 WAQ 0.407407 0.860465
180 A A 0.407407 0.781609
181 TAT 0.40625 0.816092
182 4AD 0.406015 0.827586
183 AMO 0.406015 0.837209
184 YAP 0.405797 0.806818
185 FA5 0.405797 0.816092
186 TXP 0.405405 0.829545
187 ABM 0.404959 0.781609
188 PRX 0.404762 0.825581
189 ME8 0.404412 0.842697
190 BIS 0.404412 0.818182
191 AFH 0.404255 0.78022
192 J7V 0.403846 0.778947
193 NAI 0.402778 0.777778
194 ODP 0.402685 0.78022
195 ADX 0.4 0.752688
196 SRA 0.4 0.784091
197 AU1 0.4 0.804598
Ligand no: 2; Ligand: ENF; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ENF 1 1
2 EN5 0.785714 0.895833
3 JJ1 0.758621 0.895833
4 MIM 0.512605 0.69697
Ligand no: 3; Ligand: EN5; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 EN5 1 1
2 JJ1 0.90411 1
3 ENF 0.785714 0.895833
4 MIM 0.537037 0.671875
Ligand no: 4; Ligand: MYA; Similar ligands found: 133
No: Ligand ECFP6 Tc MDL keys Tc
1 DCC 1 1
2 ST9 1 1
3 5F9 1 1
4 MFK 1 1
5 UCC 1 1
6 MYA 1 1
7 CO8 0.992126 1
8 HXC 0.945736 1
9 BCO 0.877863 0.977528
10 YNC 0.876812 0.945055
11 HDC 0.862319 1
12 GRA 0.859259 0.955556
13 1HE 0.849624 0.956044
14 1VU 0.848485 0.988764
15 SCA 0.837037 0.955556
16 IVC 0.835821 0.966292
17 3HC 0.835821 0.966292
18 MRS 0.829787 1
19 MRR 0.829787 1
20 CS8 0.828571 0.988889
21 UOQ 0.822695 0.977778
22 NHM 0.822695 0.977778
23 NHW 0.822695 0.977778
24 MLC 0.822222 0.955556
25 0ET 0.821429 0.977778
26 8Z2 0.818182 0.988889
27 ACO 0.818182 0.988764
28 HGG 0.817518 0.955556
29 CAA 0.816176 0.966292
30 3KK 0.80597 0.977528
31 CAO 0.80303 0.923913
32 COS 0.80303 0.934066
33 OXK 0.8 0.955556
34 FAQ 0.798561 0.955556
35 CO6 0.794118 0.977528
36 0T1 0.793893 0.955056
37 2MC 0.788321 0.935484
38 TGC 0.787234 0.945055
39 FYN 0.779412 0.955056
40 DCA 0.778626 0.955056
41 MCA 0.776978 0.966667
42 COO 0.776978 0.955556
43 SOP 0.773723 0.955556
44 COK 0.773723 0.934066
45 MC4 0.771429 0.925532
46 COA MYR 0.770833 0.966667
47 PLM COA 0.770833 0.966667
48 COA PLM 0.770833 0.966667
49 CMC 0.768116 0.934066
50 COA 0.766917 0.955056
51 COW 0.765957 0.945055
52 IRC 0.765957 0.966292
53 1GZ 0.765957 0.945055
54 BYC 0.765957 0.955556
55 30N 0.762963 0.876289
56 AMX 0.762963 0.94382
57 CAJ 0.76259 0.955556
58 BCA 0.760563 0.945055
59 CMX 0.757353 0.933333
60 A1S 0.757143 0.955556
61 2NE 0.756944 0.934783
62 COF 0.753521 0.913979
63 3CP 0.753521 0.934066
64 ETB 0.75188 0.922222
65 2CP 0.746479 0.945055
66 HAX 0.746377 0.913043
67 1CZ 0.744828 0.945055
68 SCO 0.744526 0.933333
69 NMX 0.742857 0.865979
70 2KQ 0.741259 0.977778
71 FAM 0.73913 0.913043
72 FCX 0.73913 0.903226
73 SCD 0.737589 0.933333
74 4CA 0.736111 0.923913
75 MCD 0.735714 0.955556
76 CA6 0.735714 0.887755
77 WCA 0.72973 0.934783
78 4KX 0.724832 0.924731
79 CCQ 0.721088 0.935484
80 CIC 0.721088 0.934066
81 0FQ 0.716216 0.934066
82 4CO 0.716216 0.923913
83 DAK 0.715232 0.924731
84 UCA 0.7125 0.977778
85 01A 0.711409 0.894737
86 HFQ 0.708609 0.913979
87 1CV 0.706667 0.955556
88 CA8 0.705479 0.868687
89 YE1 0.703448 0.923077
90 1HA 0.703226 0.934783
91 NHQ 0.701299 0.944444
92 S0N 0.697987 0.913043
93 01K 0.687898 0.955556
94 CA3 0.675 0.934066
95 COT 0.672956 0.934066
96 CA5 0.664634 0.894737
97 CO7 0.657718 0.955556
98 93P 0.650602 0.923913
99 93M 0.641176 0.923913
100 COD 0.624114 0.94382
101 5TW 0.605556 0.93617
102 4BN 0.605556 0.93617
103 HMG 0.601266 0.923077
104 JBT 0.597826 0.916667
105 OXT 0.585635 0.93617
106 BSJ 0.548913 0.904255
107 191 0.524691 0.887755
108 PAP 0.515385 0.775281
109 RFC 0.49711 0.956044
110 SFC 0.49711 0.956044
111 ACE SER ASP ALY THR NH2 COA 0.484694 0.913043
112 PPS 0.481481 0.721649
113 A3P 0.469231 0.764045
114 1ZZ 0.468531 0.866667
115 0WD 0.467949 0.755319
116 OMR 0.45098 0.877778
117 S2N 0.443662 0.688889
118 PTJ 0.428571 0.833333
119 PUA 0.426829 0.784946
120 MYR AMP 0.425676 0.846154
121 3AM 0.423077 0.752809
122 MDE 0.419689 0.978022
123 A22 0.416667 0.777778
124 NA7 0.414966 0.820225
125 5SV 0.413793 0.853933
126 YLB 0.411392 0.888889
127 PAJ 0.410959 0.844444
128 ATR 0.407143 0.764045
129 WAQ 0.402685 0.822222
130 YLP 0.401274 0.888889
131 A2D 0.4 0.766667
132 3OD 0.4 0.788889
133 A2R 0.4 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WSA; Ligand: 646; Similar sites found: 113
This union binding pocket(no: 1) in the query (biounit: 2wsa.bio1) has 76 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZW5 COA 0.0006929 0.4903 0.996678
2 4WCX MET 0.01906 0.4394 1.82648
3 3G6K POP 0.01663 0.40804 1.94805
4 5MRH Q9Z 0.01835 0.45157 2.05479
5 5IQT AKG 0.02319 0.41244 2.22222
6 4BG4 ADP 0.01973 0.43196 2.24719
7 4FFG 0U8 0.02527 0.44772 2.28311
8 4WZ6 ATP 0.04033 0.43621 2.41379
9 4H6U ACO 0.001261 0.4815 2.5
10 1IA9 ANP 0.01341 0.43745 2.5
11 3FW9 SLX 0.01238 0.4392 2.51142
12 3RC3 ANP 0.03919 0.43258 2.51142
13 2ZFN ACO 0.01394 0.42274 2.51142
14 1WWZ ACO 0.00009895 0.51051 2.51572
15 2R5V HHH 0.03904 0.42566 2.52101
16 4PPF FLC 0.0119 0.4738 2.57143
17 5C3R HMU 0.04003 0.41598 2.62391
18 5C3R AKG 0.04003 0.41598 2.62391
19 1Y7P RIP 0.0277 0.44834 2.69058
20 5HW4 SAM 0.0173 0.4261 2.82258
21 3H7J PPY 0.01357 0.44722 2.88066
22 2WPX ACO 0.000153 0.54037 2.94985
23 3WDX BGC BGC BGC 0.02247 0.42607 3.02013
24 1QSN COA 0.00005793 0.55657 3.08642
25 1QSR ACO 0.00002746 0.54785 3.08642
26 1Q2D COA 0.0001153 0.54666 3.08642
27 4K30 NLG 0.01019 0.46619 3.125
28 2E3N 6CM 0.01797 0.40267 3.13725
29 4YVN EBS 0.02272 0.45137 3.19635
30 2X1L MET 0.03978 0.43494 3.19635
31 5FWJ MMK 0.02372 0.44517 3.39703
32 3P7N FMN 0.03548 0.41594 3.48837
33 4O9S 2RY 0.01155 0.42404 3.72093
34 4XMF HSM 0.0104 0.44539 3.80435
35 4R2I ANP 0.03709 0.43787 3.80952
36 4XBT FLC 0.04329 0.42001 3.87097
37 1TV5 N8E 0.01754 0.4654 3.88128
38 3A16 PXO 0.04039 0.41661 3.88128
39 4ZS4 ATP 0.008985 0.44625 3.90879
40 3GNE FLC 0.007705 0.44327 3.96825
41 3KP6 SAL 0.02503 0.44365 3.97351
42 3P2H NOO 0.005924 0.4589 3.9801
43 1UPR 4IP 0.01883 0.44997 4.06504
44 2XG5 EC5 0.01624 0.45216 4.12844
45 2XG5 EC2 0.01624 0.45216 4.12844
46 4QAC KK3 0.02015 0.41296 4.14747
47 1CM0 COA 0.0005365 0.52215 4.16667
48 1JI0 ATP 0.04475 0.43302 4.16667
49 1EPB REA 0.02082 0.4339 4.26829
50 5MN0 A8S 0.04295 0.41721 4.30622
51 3E2M E2M 0.03028 0.40702 4.32432
52 1XE7 GUN 0.02399 0.41925 4.4335
53 1N71 COA 0.000266 0.5187 4.44444
54 5JAX 6J7 0.02758 0.42744 4.44444
55 4KS7 X4Z 0.04924 0.4014 4.45205
56 2HKA C3S 0.00842 0.44767 4.61538
57 4DOO DAO 0.03563 0.41862 4.87805
58 3SXN COA 0.00002128 0.56759 4.9763
59 1YQT ADP 0.0314 0.44247 5.02283
60 3HNB 768 0.02161 0.42571 5.03145
61 2D6M LBT 0.04596 0.41475 5.03145
62 5FVJ ACO 0.00002231 0.5432 5.42169
63 2JDC CAO 0.0001272 0.50571 5.47945
64 2CBZ ATP 0.02464 0.44052 5.48523
65 4OFG PCG 0.03285 0.42982 5.55556
66 4KBA 1QM 0.01958 0.44995 5.74018
67 3ORK AGS 0.03802 0.40238 5.78778
68 4U9W COA 0.00007848 0.52678 5.7971
69 5D48 L96 0.032 0.40371 5.92105
70 4XPL ACO 0.01584 0.43688 6.13497
71 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.01249 0.439 6.19469
72 4AVB ACO 0.0003636 0.49603 6.30631
73 2VDF OCT 0.03674 0.40632 6.32411
74 5H2U 1N1 0.0067 0.45979 6.74157
75 3TAY MN0 0.01584 0.41545 6.74847
76 1GT4 UNA 0.01789 0.43738 6.91824
77 4PSW COA 0.00006933 0.5636 7.07763
78 5K04 COA 0.0006435 0.49183 7.30594
79 2CNT COA 0.00001897 0.55999 7.5
80 4QM9 CYS 0.03329 0.43945 7.51445
81 1LNM DTX 0.04157 0.40983 7.6087
82 2G30 ALA ALA PHE 0.005526 0.41095 7.75194
83 1MFD GLA MMA ABE 0.04301 0.42017 7.90698
84 2J5B TYE 0.03698 0.44194 8.04598
85 1W6O LAT 0.04646 0.42122 8.20895
86 4MA6 28E 0.0416 0.43491 8.28025
87 1JJ7 ADP 0.02716 0.44462 8.46154
88 5FU3 BGC BGC BGC 0.01795 0.45764 8.49057
89 1OGX EQU 0.03245 0.42681 9.16031
90 2Y91 98J 0.04506 0.42565 9.43396
91 5OO5 UUA 0.01946 0.43545 9.67742
92 1BHX ASP PHE GLU GLU ILE 0.006717 0.47194 10
93 2YMZ LAT 0.009363 0.43739 10
94 5KY9 GDP 0.04765 0.41774 10
95 4QC6 30N 0.0005552 0.4949 10.0559
96 2BVE PH5 0.03443 0.42722 10.084
97 1FK5 OLA 0.04307 0.40424 10.7527
98 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.04441 0.42255 11.1111
99 1DZK PRZ 0.01192 0.44665 11.465
100 4WOE ADP 0.02553 0.44798 12.1005
101 5OCA 9QZ 0.0003087 0.57816 12.1849
102 4D4U FUC GAL NAG 0.01762 0.45759 12.381
103 5M6N 7H9 0.03387 0.4402 12.7119
104 5AIG VPR 0.001849 0.50313 12.8
105 4ONT SIA GAL BGC 0.04917 0.42733 12.9338
106 5E89 TD2 0.01057 0.44939 13.6691
107 2CDO GAL AAL GAL AAL GAL AAL 0.0115 0.43712 14.375
108 2TPS TPS 0.03126 0.40419 16.7401
109 4XT2 43L 0.002 0.46832 17.9487
110 4AG9 COA 0.00006808 0.58285 21.2121
111 4AG9 16G 0.006114 0.47421 21.2121
112 4MTI 2DX 0.01932 0.45663 32.1739
113 3HQR OGA 0.04035 0.42486 35.2941
Pocket No.: 2; Query (leader) PDB : 2WSA; Ligand: MYA; Similar sites found: 113
This union binding pocket(no: 2) in the query (biounit: 2wsa.bio1) has 76 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZW5 COA 0.0006929 0.4903 0.996678
2 4WCX MET 0.01906 0.4394 1.82648
3 3G6K POP 0.01663 0.40804 1.94805
4 5MRH Q9Z 0.01835 0.45157 2.05479
5 5IQT AKG 0.02319 0.41244 2.22222
6 4BG4 ADP 0.01973 0.43196 2.24719
7 4FFG 0U8 0.02527 0.44772 2.28311
8 4WZ6 ATP 0.04033 0.43621 2.41379
9 4H6U ACO 0.001261 0.4815 2.5
10 1IA9 ANP 0.01341 0.43745 2.5
11 3FW9 SLX 0.01238 0.4392 2.51142
12 3RC3 ANP 0.03919 0.43258 2.51142
13 2ZFN ACO 0.01394 0.42274 2.51142
14 1WWZ ACO 0.00009895 0.51051 2.51572
15 2R5V HHH 0.03904 0.42566 2.52101
16 4PPF FLC 0.0119 0.4738 2.57143
17 5C3R HMU 0.04003 0.41598 2.62391
18 5C3R AKG 0.04003 0.41598 2.62391
19 1Y7P RIP 0.0277 0.44834 2.69058
20 5HW4 SAM 0.0173 0.4261 2.82258
21 3H7J PPY 0.01357 0.44722 2.88066
22 2WPX ACO 0.000153 0.54037 2.94985
23 3WDX BGC BGC BGC 0.02247 0.42607 3.02013
24 1QSN COA 0.00005793 0.55657 3.08642
25 1QSR ACO 0.00002746 0.54785 3.08642
26 1Q2D COA 0.0001153 0.54666 3.08642
27 4K30 NLG 0.01019 0.46619 3.125
28 2E3N 6CM 0.01797 0.40267 3.13725
29 4YVN EBS 0.02272 0.45137 3.19635
30 2X1L MET 0.03978 0.43494 3.19635
31 5FWJ MMK 0.02372 0.44517 3.39703
32 3P7N FMN 0.03548 0.41594 3.48837
33 4O9S 2RY 0.01155 0.42404 3.72093
34 4XMF HSM 0.0104 0.44539 3.80435
35 4R2I ANP 0.03709 0.43787 3.80952
36 4XBT FLC 0.04329 0.42001 3.87097
37 1TV5 N8E 0.01754 0.4654 3.88128
38 3A16 PXO 0.04039 0.41661 3.88128
39 4ZS4 ATP 0.008985 0.44625 3.90879
40 3GNE FLC 0.007705 0.44327 3.96825
41 3KP6 SAL 0.02503 0.44365 3.97351
42 3P2H NOO 0.005924 0.4589 3.9801
43 1UPR 4IP 0.01883 0.44997 4.06504
44 2XG5 EC5 0.01624 0.45216 4.12844
45 2XG5 EC2 0.01624 0.45216 4.12844
46 4QAC KK3 0.02015 0.41296 4.14747
47 1CM0 COA 0.0005365 0.52215 4.16667
48 1JI0 ATP 0.04475 0.43302 4.16667
49 1EPB REA 0.02082 0.4339 4.26829
50 5MN0 A8S 0.04295 0.41721 4.30622
51 3E2M E2M 0.03028 0.40702 4.32432
52 1XE7 GUN 0.02399 0.41925 4.4335
53 1N71 COA 0.000266 0.5187 4.44444
54 5JAX 6J7 0.02758 0.42744 4.44444
55 4KS7 X4Z 0.04924 0.4014 4.45205
56 2HKA C3S 0.00842 0.44767 4.61538
57 4DOO DAO 0.03563 0.41862 4.87805
58 3SXN COA 0.00002128 0.56759 4.9763
59 1YQT ADP 0.0314 0.44247 5.02283
60 3HNB 768 0.02161 0.42571 5.03145
61 2D6M LBT 0.04596 0.41475 5.03145
62 5FVJ ACO 0.00002231 0.5432 5.42169
63 2JDC CAO 0.0001272 0.50571 5.47945
64 2CBZ ATP 0.02464 0.44052 5.48523
65 4OFG PCG 0.03285 0.42982 5.55556
66 4KBA 1QM 0.01958 0.44995 5.74018
67 3ORK AGS 0.03802 0.40238 5.78778
68 4U9W COA 0.00007848 0.52678 5.7971
69 5D48 L96 0.032 0.40371 5.92105
70 4XPL ACO 0.01584 0.43688 6.13497
71 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.01249 0.439 6.19469
72 4AVB ACO 0.0003636 0.49603 6.30631
73 2VDF OCT 0.03674 0.40632 6.32411
74 5H2U 1N1 0.0067 0.45979 6.74157
75 3TAY MN0 0.01584 0.41545 6.74847
76 1GT4 UNA 0.01789 0.43738 6.91824
77 4PSW COA 0.00006933 0.5636 7.07763
78 5K04 COA 0.0006435 0.49183 7.30594
79 2CNT COA 0.00001897 0.55999 7.5
80 4QM9 CYS 0.03329 0.43945 7.51445
81 1LNM DTX 0.04157 0.40983 7.6087
82 2G30 ALA ALA PHE 0.005526 0.41095 7.75194
83 1MFD GLA MMA ABE 0.04301 0.42017 7.90698
84 2J5B TYE 0.03698 0.44194 8.04598
85 1W6O LAT 0.04646 0.42122 8.20895
86 4MA6 28E 0.0416 0.43491 8.28025
87 1JJ7 ADP 0.02716 0.44462 8.46154
88 5FU3 BGC BGC BGC 0.01795 0.45764 8.49057
89 1OGX EQU 0.03245 0.42681 9.16031
90 2Y91 98J 0.04506 0.42565 9.43396
91 5OO5 UUA 0.01946 0.43545 9.67742
92 1BHX ASP PHE GLU GLU ILE 0.006717 0.47194 10
93 2YMZ LAT 0.009363 0.43739 10
94 5KY9 GDP 0.04765 0.41774 10
95 4QC6 30N 0.0005552 0.4949 10.0559
96 2BVE PH5 0.03443 0.42722 10.084
97 1FK5 OLA 0.04307 0.40424 10.7527
98 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.04441 0.42255 11.1111
99 1DZK PRZ 0.01192 0.44665 11.465
100 4WOE ADP 0.02553 0.44798 12.1005
101 5OCA 9QZ 0.0003087 0.57816 12.1849
102 4D4U FUC GAL NAG 0.01762 0.45759 12.381
103 5M6N 7H9 0.03387 0.4402 12.7119
104 5AIG VPR 0.001849 0.50313 12.8
105 4ONT SIA GAL BGC 0.04917 0.42733 12.9338
106 5E89 TD2 0.01057 0.44939 13.6691
107 2CDO GAL AAL GAL AAL GAL AAL 0.0115 0.43712 14.375
108 2TPS TPS 0.03126 0.40419 16.7401
109 4XT2 43L 0.002 0.46832 17.9487
110 4AG9 COA 0.00006808 0.58285 21.2121
111 4AG9 16G 0.006114 0.47421 21.2121
112 4MTI 2DX 0.01932 0.45663 32.1739
113 3HQR OGA 0.04035 0.42486 35.2941
Feedback