Receptor
PDB id Resolution Class Description Source Keywords
4A95 1.55 Å EC: 2.3.1.97 PLASMODIUM VIVAX N-MYRISTOYLTRANSFERASE WITH QUINOLINE INHIB PLASMODIUM VIVAX TRANSFERASE MALARIA
Ref.: DISCOVERY OF PLASMODIUM VIVAX N-MYRISTOYLTRANSFERAS INHIBITORS: SCREENING, SYNTHESIS, AND STRUCTURAL CHARACTERIZATION OF THEIR BINDING MODE. J.MED.CHEM. V. 55 3578 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9MT A:1000;
B:1000;
C:1000;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 2.9 uM
314.445 C18 H22 N2 O S CCCCc...
CL A:1411;
B:1412;
C:1411;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:1412;
B:1413;
C:1412;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NHW A:1001;
B:1001;
C:1001;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
991.916 C36 H64 N7 O17 P3 S CCCCC...
SO4 B:1411;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YNE 1.72 Å EC: 2.3.1.97 PLASMODIUM VIVAX N-MYRISTOYLTRANSFERASE IN COMPLEX WITH A BENZOTHIOPHENE INHIBITOR PLASMODIUM VIVAX TRANSFERASE MYRISTOYLATION MALARIA
Ref.: VALIDATION OF N-MYRISTOYLTRANSFERASE AS AN ANTIMALA TARGET USING AN INTEGRATED CHEMICAL BIOLOGY APPROAC NAT.CHEM. V. 6 112 2014
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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)....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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)....
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: 9MT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 9MT 1 1
2 U53 0.438202 0.764706
Ligand no: 2; Ligand: NHW; Similar ligands found: 126
No: Ligand ECFP6 Tc MDL keys Tc
1 UOQ 1 1
2 NHM 1 1
3 NHW 1 1
4 SOP 0.849624 0.977528
5 0ET 0.842857 1
6 CMC 0.82963 0.955556
7 MFK 0.822695 0.977778
8 ST9 0.822695 0.977778
9 MYA 0.822695 0.977778
10 UCC 0.822695 0.977778
11 DCC 0.822695 0.977778
12 5F9 0.822695 0.977778
13 CO8 0.815603 0.977778
14 COF 0.8 0.934783
15 CAO 0.798507 0.923913
16 A1S 0.791367 0.977528
17 HXC 0.788732 0.977778
18 MRS 0.787671 0.977778
19 MRR 0.787671 0.977778
20 CS8 0.786207 0.988889
21 COS 0.785185 0.934066
22 HDC 0.780822 0.977778
23 8Z2 0.777027 0.967033
24 0T1 0.776119 0.955056
25 HFQ 0.77551 0.934783
26 3CP 0.774648 0.955556
27 ACO 0.773723 0.966667
28 0FQ 0.772414 0.955556
29 4CO 0.772414 0.945055
30 2CP 0.767606 0.966667
31 01A 0.767123 0.914894
32 BCO 0.765957 0.955556
33 IVC 0.765957 0.944444
34 1VU 0.764286 0.966667
35 FYN 0.76259 0.955056
36 3KK 0.76259 0.955556
37 DCA 0.761194 0.955056
38 30N 0.759124 0.876289
39 2MC 0.758865 0.914894
40 OXK 0.757143 0.934066
41 COK 0.757143 0.934066
42 4CA 0.756944 0.945055
43 MC4 0.755245 0.905263
44 3HC 0.753521 0.944444
45 CO6 0.751773 0.955556
46 COA 0.75 0.955056
47 SCD 0.746479 0.933333
48 AMX 0.746377 0.94382
49 NHQ 0.743421 0.966292
50 CIC 0.741497 0.955556
51 1HE 0.741259 0.956044
52 MLC 0.741259 0.934066
53 CMX 0.741007 0.933333
54 HGG 0.737931 0.934066
55 COW 0.737931 0.923913
56 CAA 0.736111 0.944444
57 MCA 0.736111 0.945055
58 COO 0.736111 0.934066
59 ETB 0.735294 0.922222
60 TGC 0.734694 0.945055
61 CAJ 0.734266 0.955556
62 MCD 0.732394 0.955556
63 SCA 0.731034 0.934066
64 HAX 0.730496 0.913043
65 2NE 0.72973 0.913979
66 01K 0.729032 0.977528
67 SCO 0.728571 0.933333
68 GRA 0.727891 0.934066
69 NMX 0.727273 0.865979
70 1GZ 0.726027 0.923913
71 BYC 0.726027 0.934066
72 IRC 0.726027 0.944444
73 2KQ 0.726027 0.956044
74 YNC 0.723684 0.923913
75 FCX 0.723404 0.903226
76 FAM 0.723404 0.913043
77 BCA 0.721088 0.923913
78 FAQ 0.721088 0.934066
79 CA6 0.72028 0.907216
80 COT 0.713376 0.955556
81 1CZ 0.706667 0.923913
82 CA8 0.702703 0.85
83 CA3 0.69375 0.955556
84 1CV 0.69281 0.934066
85 WCA 0.69281 0.913979
86 YE1 0.689189 0.923077
87 4KX 0.688312 0.904255
88 S0N 0.684211 0.913043
89 CA5 0.682927 0.914894
90 DAK 0.679487 0.924731
91 1HA 0.679245 0.913979
92 93M 0.678571 0.945055
93 93P 0.668675 0.945055
94 CCQ 0.651613 0.935484
95 CO7 0.633987 0.934066
96 COA MYR 0.632911 0.945055
97 PLM COA 0.632911 0.945055
98 COA PLM 0.632911 0.945055
99 UCA 0.629412 0.956044
100 COD 0.611111 0.94382
101 OXT 0.584699 0.915789
102 5TW 0.578378 0.915789
103 4BN 0.578378 0.915789
104 JBT 0.563158 0.896907
105 HMG 0.551515 0.902174
106 BSJ 0.548387 0.924731
107 ACE SER ASP ALY THR NH2 COA 0.515464 0.934066
108 PAP 0.503759 0.775281
109 UOC COA 0.484277 0.766667
110 RFC 0.47191 0.934783
111 SFC 0.47191 0.934783
112 191 0.470588 0.868687
113 PPS 0.460432 0.721649
114 0WD 0.459119 0.755319
115 1ZZ 0.458904 0.866667
116 A3P 0.458647 0.764045
117 OMR 0.442308 0.877778
118 PUA 0.419162 0.784946
119 A22 0.417808 0.777778
120 MYR AMP 0.417219 0.846154
121 3AM 0.413534 0.752809
122 PTJ 0.410596 0.833333
123 ATR 0.408451 0.764045
124 5SV 0.405405 0.853933
125 YLB 0.403727 0.888889
126 A2R 0.401361 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YNE; Ligand: YNE; Similar sites found: 125
This union binding pocket(no: 1) in the query (biounit: 2yne.bio2) has 78 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.03596 0.41611 None
2 4PPF FLC 0.004587 0.49902 1.42857
3 2X4Z X4Z 0.01148 0.40935 1.68919
4 1IA9 ANP 0.02327 0.42577 1.78571
5 2NSX IFM 0.02726 0.43477 1.82292
6 1N4K I3P 0.01016 0.4727 1.83727
7 5JGA 6KC 0.02301 0.40051 1.90476
8 4KBA 1QM 0.04352 0.4304 2.1148
9 4D4U FUC GAL NAG 0.0131 0.46046 2.22222
10 3SHZ 5CO 0.04745 0.42471 2.30548
11 4WCX MET 0.04038 0.42534 2.34375
12 4P7X AKG 0.02509 0.42703 2.39726
13 4P7X YCP 0.02509 0.42703 2.39726
14 4B5P ACO 0.0003013 0.49323 2.5
15 4H6U ACO 0.00161 0.47692 2.5
16 4BG4 ADP 0.03308 0.42077 2.52809
17 2NLR BGC BGC G2F SHG 0.02307 0.4353 2.5641
18 3PP0 03Q 0.02636 0.40808 2.66272
19 1N5S ADL 0.02955 0.42633 2.67857
20 4AVB ACO 0.0003753 0.49601 2.7027
21 1MFD GLA MMA ABE 0.04021 0.42222 2.73973
22 4WZ6 ATP 0.03867 0.43782 2.75862
23 4BTV RB3 0.02584 0.44913 2.90698
24 5C3R AKG 0.03736 0.41801 2.91545
25 5C3R HMU 0.03736 0.41801 2.91545
26 2ZW5 COA 0.001058 0.48212 2.99003
27 2G30 ALA ALA PHE 0.000167 0.54457 3.10078
28 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.005152 0.47445 3.11284
29 1AV5 AP2 0.03906 0.42612 3.1746
30 4R2I ANP 0.04278 0.43465 3.33333
31 5H2U 1N1 0.009565 0.44871 3.37079
32 4MRP GSH 0.02893 0.44695 3.38542
33 4DOO DAO 0.04184 0.41544 3.41463
34 2ZPA ACO 0.00005824 0.54233 3.42772
35 5IFK HPA 0.03699 0.43439 3.52564
36 2WPX ACO 0.0002494 0.53012 3.53982
37 2WPW ACO 0.00045 0.52177 3.53982
38 2X1L MET 0.04168 0.43486 3.64583
39 4OFJ HIS 0.03701 0.43449 3.64583
40 1EPB REA 0.03604 0.42174 3.65854
41 1VPD TLA 0.03409 0.43539 3.67893
42 1Q6O LG6 0.03873 0.42007 3.7037
43 3WV6 GAL BGC 0.02393 0.40273 3.71622
44 1JI0 ATP 0.04242 0.43487 3.75
45 1QIN GIP 0.009511 0.41684 3.82514
46 4XBT FLC 0.01243 0.44283 3.87097
47 5VRH OLB 0.01655 0.46191 3.90625
48 2ZFN ACO 0.0137 0.4236 3.90625
49 3VRY B43 0.02014 0.41122 3.90625
50 4ZS4 ATP 0.01802 0.43143 3.90879
51 2VDF OCT 0.004255 0.47471 3.95257
52 1QFT HSM 0.04456 0.414 4
53 5OO5 UUA 0.01234 0.44638 4.03226
54 4XPL ACO 0.02845 0.42419 4.29448
55 4K30 NLG 0.007012 0.47598 4.375
56 1WWZ ACO 0.0001672 0.50112 4.40252
57 3B6R ADP 0.01929 0.43614 4.46194
58 1VRP ADP 0.0402 0.42223 4.46194
59 5TA6 79D 0.009088 0.42682 4.46927
60 3KP6 SAL 0.03096 0.44282 4.63576
61 3VV1 GAL FUC 0.04618 0.40223 5
62 4FFG LBS 0.03426 0.43999 5.20833
63 4NSQ COA 0.0004452 0.51719 5.26316
64 4U9W COA 0.0001066 0.5213 5.31401
65 5W8E SXZ 0.0007587 0.4579 5.42986
66 5W8E ADE 0.0008949 0.45758 5.42986
67 2CBZ ATP 0.02026 0.44563 5.48523
68 4WVW SLT 0.02591 0.43071 5.55556
69 2CNT COA 0.00002921 0.55189 5.625
70 4CC6 L5Y 0.04229 0.43113 5.66038
71 4I6H 1C8 0.01673 0.43617 5.72917
72 2BKK ADP 0.006121 0.46238 5.91716
73 1BOB ACO 0.00003727 0.54692 5.9375
74 1CM0 COA 0.00079 0.51378 5.95238
75 1QXA GLY GLY GLY 0.01675 0.45973 5.95745
76 4PSW COA 0.0001334 0.5494 5.99369
77 1QY1 PRZ 0.01958 0.42397 6.32184
78 3GNE FLC 0.0421 0.40755 6.34921
79 2B4B COA 0.0008019 0.4956 6.43275
80 1JJ7 ADP 0.01415 0.46069 6.53846
81 5M6N 7H9 0.04652 0.43248 6.77966
82 3UW5 MAA CHG PRO 0DQ 0.04036 0.43778 6.89655
83 2HKA C3S 0.01793 0.43154 6.92308
84 4MTI 2DX 0.02765 0.4477 6.95652
85 4O9S 2RY 0.02698 0.40761 6.97674
86 5OCA 9QZ 0.001127 0.53543 7.14286
87 5AIG VPR 0.003196 0.49544 7.2
88 2PZE ATP 0.02992 0.44468 7.42358
89 4NS0 PIO 0.0301 0.42772 7.5188
90 1GP6 DH2 0.03552 0.40423 7.58427
91 1GP6 SIN 0.03552 0.40423 7.58427
92 1GP6 QUE 0.03383 0.40307 7.58427
93 4XMF HSM 0.01009 0.45034 7.6087
94 1TV5 N8E 0.03155 0.44746 7.67494
95 4WOE ADP 0.0302 0.44546 7.8125
96 3H7J PPY 0.01859 0.44037 7.81893
97 4QC6 30N 0.0004149 0.50155 7.82123
98 1LNM DTX 0.04422 0.40893 8.15217
99 5K04 COA 0.001126 0.48081 8.23529
100 3ZJ0 ACO 0.001212 0.47245 8.25243
101 5T7I LAT NAG GAL 0.03864 0.4368 8.3871
102 5FVJ ACO 0.00004491 0.53029 8.43373
103 4XLI 1N1 0.03233 0.42426 8.58209
104 5H9Q TD2 0.01474 0.42744 9.03226
105 1SN0 T44 0.03132 0.43143 9.23077
106 5FU3 BGC BGC BGC 0.0351 0.43988 9.43396
107 3P2H NOO 0.01023 0.4472 10.4478
108 3SXN COA 0.00003392 0.55847 10.9375
109 4IPH 1FJ 0.04244 0.40058 12.1951
110 4UTW RFW 0.04697 0.41854 12.2271
111 1QSN COA 0.0001033 0.54458 12.3457
112 1Q2D COA 0.0002689 0.52844 12.3457
113 1QSR ACO 0.0001005 0.52248 12.3457
114 5LLT DND 0.01138 0.41353 13.615
115 2JDC CAO 0.0002868 0.49077 13.6986
116 1OPB RET 0.01702 0.4327 14.9254
117 1OGX EQU 0.02402 0.43436 15.2672
118 1DZK PRZ 0.04688 0.41564 15.2866
119 1N71 COA 0.0004317 0.50891 16.1111
120 4UA3 COA 0.0003223 0.5152 18.0412
121 4AG9 COA 0.0001567 0.56338 20.6061
122 4AG9 16G 0.006523 0.47317 20.6061
123 5HA0 LTD 0.004092 0.44514 21.1538
124 4XT2 43L 0.04984 0.4016 23.0769
125 2FT0 ACO 0.01955 0.43583 25.5319
Pocket No.: 2; Query (leader) PDB : 2YNE; Ligand: NHW; Similar sites found: 125
This union binding pocket(no: 2) in the query (biounit: 2yne.bio2) has 78 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.03596 0.41611 None
2 4PPF FLC 0.004587 0.49902 1.42857
3 2X4Z X4Z 0.01148 0.40935 1.68919
4 1IA9 ANP 0.02327 0.42577 1.78571
5 2NSX IFM 0.02726 0.43477 1.82292
6 1N4K I3P 0.01016 0.4727 1.83727
7 5JGA 6KC 0.02301 0.40051 1.90476
8 4KBA 1QM 0.04352 0.4304 2.1148
9 4D4U FUC GAL NAG 0.0131 0.46046 2.22222
10 3SHZ 5CO 0.04745 0.42471 2.30548
11 4WCX MET 0.04038 0.42534 2.34375
12 4P7X AKG 0.02509 0.42703 2.39726
13 4P7X YCP 0.02509 0.42703 2.39726
14 4B5P ACO 0.0003013 0.49323 2.5
15 4H6U ACO 0.00161 0.47692 2.5
16 4BG4 ADP 0.03308 0.42077 2.52809
17 2NLR BGC BGC G2F SHG 0.02307 0.4353 2.5641
18 3PP0 03Q 0.02636 0.40808 2.66272
19 1N5S ADL 0.02955 0.42633 2.67857
20 4AVB ACO 0.0003753 0.49601 2.7027
21 1MFD GLA MMA ABE 0.04021 0.42222 2.73973
22 4WZ6 ATP 0.03867 0.43782 2.75862
23 4BTV RB3 0.02584 0.44913 2.90698
24 5C3R AKG 0.03736 0.41801 2.91545
25 5C3R HMU 0.03736 0.41801 2.91545
26 2ZW5 COA 0.001058 0.48212 2.99003
27 2G30 ALA ALA PHE 0.000167 0.54457 3.10078
28 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.005152 0.47445 3.11284
29 1AV5 AP2 0.03906 0.42612 3.1746
30 4R2I ANP 0.04278 0.43465 3.33333
31 5H2U 1N1 0.009565 0.44871 3.37079
32 4MRP GSH 0.02893 0.44695 3.38542
33 4DOO DAO 0.04184 0.41544 3.41463
34 2ZPA ACO 0.00005824 0.54233 3.42772
35 5IFK HPA 0.03699 0.43439 3.52564
36 2WPX ACO 0.0002494 0.53012 3.53982
37 2WPW ACO 0.00045 0.52177 3.53982
38 2X1L MET 0.04168 0.43486 3.64583
39 4OFJ HIS 0.03701 0.43449 3.64583
40 1EPB REA 0.03604 0.42174 3.65854
41 1VPD TLA 0.03409 0.43539 3.67893
42 1Q6O LG6 0.03873 0.42007 3.7037
43 3WV6 GAL BGC 0.02393 0.40273 3.71622
44 1JI0 ATP 0.04242 0.43487 3.75
45 1QIN GIP 0.009511 0.41684 3.82514
46 4XBT FLC 0.01243 0.44283 3.87097
47 5VRH OLB 0.01655 0.46191 3.90625
48 2ZFN ACO 0.0137 0.4236 3.90625
49 3VRY B43 0.02014 0.41122 3.90625
50 4ZS4 ATP 0.01802 0.43143 3.90879
51 2VDF OCT 0.004255 0.47471 3.95257
52 1QFT HSM 0.04456 0.414 4
53 5OO5 UUA 0.01234 0.44638 4.03226
54 4XPL ACO 0.02845 0.42419 4.29448
55 4K30 NLG 0.007012 0.47598 4.375
56 1WWZ ACO 0.0001672 0.50112 4.40252
57 3B6R ADP 0.01929 0.43614 4.46194
58 1VRP ADP 0.0402 0.42223 4.46194
59 5TA6 79D 0.009088 0.42682 4.46927
60 3KP6 SAL 0.03096 0.44282 4.63576
61 3VV1 GAL FUC 0.04618 0.40223 5
62 4FFG LBS 0.03426 0.43999 5.20833
63 4NSQ COA 0.0004452 0.51719 5.26316
64 4U9W COA 0.0001066 0.5213 5.31401
65 5W8E SXZ 0.0007587 0.4579 5.42986
66 5W8E ADE 0.0008949 0.45758 5.42986
67 2CBZ ATP 0.02026 0.44563 5.48523
68 4WVW SLT 0.02591 0.43071 5.55556
69 2CNT COA 0.00002921 0.55189 5.625
70 4CC6 L5Y 0.04229 0.43113 5.66038
71 4I6H 1C8 0.01673 0.43617 5.72917
72 2BKK ADP 0.006121 0.46238 5.91716
73 1BOB ACO 0.00003727 0.54692 5.9375
74 1CM0 COA 0.00079 0.51378 5.95238
75 1QXA GLY GLY GLY 0.01675 0.45973 5.95745
76 4PSW COA 0.0001334 0.5494 5.99369
77 1QY1 PRZ 0.01958 0.42397 6.32184
78 3GNE FLC 0.0421 0.40755 6.34921
79 2B4B COA 0.0008019 0.4956 6.43275
80 1JJ7 ADP 0.01415 0.46069 6.53846
81 5M6N 7H9 0.04652 0.43248 6.77966
82 3UW5 MAA CHG PRO 0DQ 0.04036 0.43778 6.89655
83 2HKA C3S 0.01793 0.43154 6.92308
84 4MTI 2DX 0.02765 0.4477 6.95652
85 4O9S 2RY 0.02698 0.40761 6.97674
86 5OCA 9QZ 0.001127 0.53543 7.14286
87 5AIG VPR 0.003196 0.49544 7.2
88 2PZE ATP 0.02992 0.44468 7.42358
89 4NS0 PIO 0.0301 0.42772 7.5188
90 1GP6 DH2 0.03552 0.40423 7.58427
91 1GP6 SIN 0.03552 0.40423 7.58427
92 1GP6 QUE 0.03383 0.40307 7.58427
93 4XMF HSM 0.01009 0.45034 7.6087
94 1TV5 N8E 0.03155 0.44746 7.67494
95 4WOE ADP 0.0302 0.44546 7.8125
96 3H7J PPY 0.01859 0.44037 7.81893
97 4QC6 30N 0.0004149 0.50155 7.82123
98 1LNM DTX 0.04422 0.40893 8.15217
99 5K04 COA 0.001126 0.48081 8.23529
100 3ZJ0 ACO 0.001212 0.47245 8.25243
101 5T7I LAT NAG GAL 0.03864 0.4368 8.3871
102 5FVJ ACO 0.00004491 0.53029 8.43373
103 4XLI 1N1 0.03233 0.42426 8.58209
104 5H9Q TD2 0.01474 0.42744 9.03226
105 1SN0 T44 0.03132 0.43143 9.23077
106 5FU3 BGC BGC BGC 0.0351 0.43988 9.43396
107 3P2H NOO 0.01023 0.4472 10.4478
108 3SXN COA 0.00003392 0.55847 10.9375
109 4IPH 1FJ 0.04244 0.40058 12.1951
110 4UTW RFW 0.04697 0.41854 12.2271
111 1QSN COA 0.0001033 0.54458 12.3457
112 1Q2D COA 0.0002689 0.52844 12.3457
113 1QSR ACO 0.0001005 0.52248 12.3457
114 5LLT DND 0.01138 0.41353 13.615
115 2JDC CAO 0.0002868 0.49077 13.6986
116 1OPB RET 0.01702 0.4327 14.9254
117 1OGX EQU 0.02402 0.43436 15.2672
118 1DZK PRZ 0.04688 0.41564 15.2866
119 1N71 COA 0.0004317 0.50891 16.1111
120 4UA3 COA 0.0003223 0.5152 18.0412
121 4AG9 COA 0.0001567 0.56338 20.6061
122 4AG9 16G 0.006523 0.47317 20.6061
123 5HA0 LTD 0.004092 0.44514 21.1538
124 4XT2 43L 0.04984 0.4016 23.0769
125 2FT0 ACO 0.01955 0.43583 25.5319
Pocket No.: 3; Query (leader) PDB : 2YNE; Ligand: YNE; Similar sites found: 47
This union binding pocket(no: 3) in the query (biounit: 2yne.bio3) has 66 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3A16 PXO 0.01827 0.4457 1.07239
2 1I36 NAP 0.03734 0.4022 1.51515
3 3PQB VGP 0.04619 0.4001 1.5625
4 1Y7P RIP 0.005572 0.44135 1.79372
5 3NZ1 3NY 0.02587 0.43853 1.91571
6 4BQY FNT 0.03033 0.41158 1.98413
7 3S5Y DGJ 0.02395 0.43217 2.34375
8 3ORQ ADP 0.01948 0.42105 2.38727
9 1I7A PHE 0.04725 0.41053 2.7027
10 5MRH Q9Z 0.01785 0.44693 3.125
11 2PNC CLU 0.03496 0.43522 3.125
12 1YQT ADP 0.04236 0.42897 3.38542
13 2CYB TYR 0.04511 0.4279 3.40557
14 3RC3 ANP 0.04633 0.42338 3.64583
15 3JU6 ANP 0.0394 0.43127 3.78378
16 3FW9 SLX 0.03233 0.41289 3.83838
17 4KS7 X4Z 0.03515 0.40345 4.10959
18 4AFH L0B 0.02598 0.41224 4.34783
19 5FUI APY 0.003949 0.48006 4.54545
20 5UXH GFB 0.02664 0.41435 4.90463
21 4FFG 0U8 0.02017 0.44818 5.20833
22 4MPO AMP 0.04184 0.43374 5.22876
23 1BHX ASP PHE GLU GLU ILE 0.002416 0.49064 5.44218
24 4NOS ITU 0.02498 0.43867 5.98958
25 3W9F I3P 0.04058 0.4195 6.15385
26 4QM9 CYS 0.024 0.44433 6.25
27 5F6U 5VK 0.002044 0.50414 6.36943
28 1OFL NGK GCD 0.0348 0.42632 6.51042
29 3K3K A8S 0.04745 0.40195 6.63507
30 4EWN 0VR 0.04959 0.40891 6.71937
31 4K55 H6P 0.01648 0.4482 7.25806
32 1LFO OLA 0.0258 0.41782 8.59375
33 1IIU RTL 0.01092 0.43037 8.62069
34 5D1R 56S 0.03127 0.42588 8.78661
35 1GT4 UNA 0.04073 0.41341 8.80503
36 3KFF ZBT 0.03063 0.43765 9.25926
37 3KFF XBT 0.03063 0.43765 9.25926
38 3T50 FMN 0.04082 0.40779 9.375
39 1KTG AMP 0.01976 0.44673 10.1449
40 3W9R A8S 0.04357 0.418 10.582
41 5GVR LMR 0.03515 0.42099 10.6838
42 2XG5 EC5 0.04855 0.41365 10.9827
43 2XG5 EC2 0.04855 0.41365 10.9827
44 4RT1 C2E 0.04132 0.41308 11.6071
45 5TFZ 7BC 0.01182 0.45704 13.3333
46 4DSU BZI 0.0005792 0.54382 15.3439
47 4HBM 0Y7 0.04372 0.42126 26.6667
Pocket No.: 4; Query (leader) PDB : 2YNE; Ligand: NHW; Similar sites found: 47
This union binding pocket(no: 4) in the query (biounit: 2yne.bio3) has 66 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3A16 PXO 0.01827 0.4457 1.07239
2 1I36 NAP 0.03734 0.4022 1.51515
3 3PQB VGP 0.04619 0.4001 1.5625
4 1Y7P RIP 0.005572 0.44135 1.79372
5 3NZ1 3NY 0.02587 0.43853 1.91571
6 4BQY FNT 0.03033 0.41158 1.98413
7 3S5Y DGJ 0.02395 0.43217 2.34375
8 3ORQ ADP 0.01948 0.42105 2.38727
9 1I7A PHE 0.04725 0.41053 2.7027
10 5MRH Q9Z 0.01785 0.44693 3.125
11 2PNC CLU 0.03496 0.43522 3.125
12 1YQT ADP 0.04236 0.42897 3.38542
13 2CYB TYR 0.04511 0.4279 3.40557
14 3RC3 ANP 0.04633 0.42338 3.64583
15 3JU6 ANP 0.0394 0.43127 3.78378
16 3FW9 SLX 0.03233 0.41289 3.83838
17 4KS7 X4Z 0.03515 0.40345 4.10959
18 4AFH L0B 0.02598 0.41224 4.34783
19 5FUI APY 0.003949 0.48006 4.54545
20 5UXH GFB 0.02664 0.41435 4.90463
21 4FFG 0U8 0.02017 0.44818 5.20833
22 4MPO AMP 0.04184 0.43374 5.22876
23 1BHX ASP PHE GLU GLU ILE 0.002416 0.49064 5.44218
24 4NOS ITU 0.02498 0.43867 5.98958
25 3W9F I3P 0.04058 0.4195 6.15385
26 4QM9 CYS 0.024 0.44433 6.25
27 5F6U 5VK 0.002044 0.50414 6.36943
28 1OFL NGK GCD 0.0348 0.42632 6.51042
29 3K3K A8S 0.04745 0.40195 6.63507
30 4EWN 0VR 0.04959 0.40891 6.71937
31 4K55 H6P 0.01648 0.4482 7.25806
32 1LFO OLA 0.0258 0.41782 8.59375
33 1IIU RTL 0.01092 0.43037 8.62069
34 5D1R 56S 0.03127 0.42588 8.78661
35 1GT4 UNA 0.04073 0.41341 8.80503
36 3KFF ZBT 0.03063 0.43765 9.25926
37 3KFF XBT 0.03063 0.43765 9.25926
38 3T50 FMN 0.04082 0.40779 9.375
39 1KTG AMP 0.01976 0.44673 10.1449
40 3W9R A8S 0.04357 0.418 10.582
41 5GVR LMR 0.03515 0.42099 10.6838
42 2XG5 EC5 0.04855 0.41365 10.9827
43 2XG5 EC2 0.04855 0.41365 10.9827
44 4RT1 C2E 0.04132 0.41308 11.6071
45 5TFZ 7BC 0.01182 0.45704 13.3333
46 4DSU BZI 0.0005792 0.54382 15.3439
47 4HBM 0Y7 0.04372 0.42126 26.6667
Pocket No.: 5; Query (leader) PDB : 2YNE; Ligand: YNE; Similar sites found: 23
This union binding pocket(no: 5) in the query (biounit: 2yne.bio1) has 75 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RDL FUC GAL NDG FUC 0.03564 0.43796 1.2987
2 5C03 AGS 0.03148 0.42045 1.46199
3 2R5V HHH 0.01537 0.44696 1.96078
4 2PP3 LGT 0.04888 0.41326 2.08333
5 4BC5 5FX 0.04956 0.41112 2.08333
6 5BU3 4W9 0.01163 0.4335 2.17391
7 1H3F TYE 0.04677 0.43123 2.31481
8 2VQD AP2 0.01257 0.43478 2.34375
9 4Z28 BTN 0.03918 0.42802 2.98507
10 5AWQ GLC GLC 0.01401 0.47331 3.125
11 3B1Q NOS 0.04987 0.41003 3.37423
12 1XK5 TPG 0.02908 0.44416 3.43137
13 4YVN EBS 0.008124 0.47684 5.46875
14 4J25 OGA 0.0452 0.43331 6.55022
15 1XE7 GUN 0.04225 0.4051 6.89655
16 4MAF ADX 0.04864 0.4106 7.03125
17 3P7N FMN 0.0298 0.41884 8.52713
18 5E5U 1PS 0.0002273 0.55423 8.54271
19 3VOT ADP 0.04367 0.42535 10.1562
20 2ZWS PLM 0.04633 0.42256 11.1979
21 5DG2 GAL GLC 0.02374 0.40289 13.3333
22 2BOS GLA GAL 0.007701 0.44129 25
23 2BOS GLA GAL GLC 0.01039 0.42675 25
Pocket No.: 6; Query (leader) PDB : 2YNE; Ligand: NHW; Similar sites found: 23
This union binding pocket(no: 6) in the query (biounit: 2yne.bio1) has 75 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RDL FUC GAL NDG FUC 0.03564 0.43796 1.2987
2 5C03 AGS 0.03148 0.42045 1.46199
3 2R5V HHH 0.01537 0.44696 1.96078
4 2PP3 LGT 0.04888 0.41326 2.08333
5 4BC5 5FX 0.04956 0.41112 2.08333
6 5BU3 4W9 0.01163 0.4335 2.17391
7 1H3F TYE 0.04677 0.43123 2.31481
8 2VQD AP2 0.01257 0.43478 2.34375
9 4Z28 BTN 0.03918 0.42802 2.98507
10 5AWQ GLC GLC 0.01401 0.47331 3.125
11 3B1Q NOS 0.04987 0.41003 3.37423
12 1XK5 TPG 0.02908 0.44416 3.43137
13 4YVN EBS 0.008124 0.47684 5.46875
14 4J25 OGA 0.0452 0.43331 6.55022
15 1XE7 GUN 0.04225 0.4051 6.89655
16 4MAF ADX 0.04864 0.4106 7.03125
17 3P7N FMN 0.0298 0.41884 8.52713
18 5E5U 1PS 0.0002273 0.55423 8.54271
19 3VOT ADP 0.04367 0.42535 10.1562
20 2ZWS PLM 0.04633 0.42256 11.1979
21 5DG2 GAL GLC 0.02374 0.40289 13.3333
22 2BOS GLA GAL 0.007701 0.44129 25
23 2BOS GLA GAL GLC 0.01039 0.42675 25
Feedback