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Receptor
PDB id Resolution Class Description Source Keywords
3IA4 1.7 Å EC: 1.5.1.3 MORITELLA PROFUNDA DIHYDROFOLATE REDUCTASE (DHFR) IN COMPLEX WITH NADPH AND METHOTREXATE (MTX) MORITELLA PROFUNDA DHFR DIHYDROFOLATE REDUCTASE NADPH METHOTREXATE OXIDOREDUCTASE
Ref.: ARE THE CATALYTIC PROPERTIES OF ENZYMES FROM PIEZOPHILIC ORGANISMS PRESSURE ADAPTED? CHEMBIOCHEM V. 10 2348 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MTX A:164;
B:164;
C:164;
D:164;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
454.439 C20 H22 N8 O5 CN(Cc...
NDP A:163;
B:163;
C:163;
D:163;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IA4 1.7 Å EC: 1.5.1.3 MORITELLA PROFUNDA DIHYDROFOLATE REDUCTASE (DHFR) IN COMPLEX WITH NADPH AND METHOTREXATE (MTX) MORITELLA PROFUNDA DHFR DIHYDROFOLATE REDUCTASE NADPH METHOTREXATE OXIDOREDUCTASE
Ref.: ARE THE CATALYTIC PROPERTIES OF ENZYMES FROM PIEZOPHILIC ORGANISMS PRESSURE ADAPTED? CHEMBIOCHEM V. 10 2348 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70% Homology Family (80)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4QLG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4RGC - FOL C19 H19 N7 O6 c1cc(ccc1C....
3 5UIP - 8DM C12 H14 N2 O5 c1cc(ccc1C....
4 5Z6J - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1RB2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
8 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
10 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
11 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
12 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
13 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 5Z6M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
16 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
17 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
20 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
22 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
23 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
24 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
25 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
27 5UJX - FOL C19 H19 N7 O6 c1cc(ccc1C....
28 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
29 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
30 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
32 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
33 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
35 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
36 5UIO - 8DM C12 H14 N2 O5 c1cc(ccc1C....
37 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
40 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
41 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
42 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
43 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
44 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
45 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
46 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
47 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
48 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
49 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
50 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
51 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
52 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
53 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
54 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
55 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
56 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
57 5UIH Kd = 0.188 mM 8CV C10 H15 N5 [H]/N=C(/N....
58 5Z6F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
59 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
60 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
62 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
63 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
64 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
65 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
66 5Z6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
68 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
69 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
70 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
71 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
72 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
73 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
74 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
75 5Z6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
77 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
78 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
79 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
80 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (242)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2FZJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3K47 ic50 = 14.5 uM D09 C16 H16 N4 O2 C/C(=Cc1co....
3 3D80 - Q22 C21 H19 N7 O c1cc2c(cc1....
4 3D84 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 3K45 ic50 = 3.9 uM 51P C16 H16 N4 O2 C/C(=C/c1c....
6 1U70 Ki = 230 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
7 4QJC ic50 = 0.15 uM IXE C14 H11 F3 N6 CN(c1cc(c(....
8 4QHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 2C2S ic50 = 0.15 uM 34B C8 H20 B10 N4 [BH]1234[B....
10 1U71 - MXA C17 H19 N5 O2 Cc1c(cnc2c....
11 4G95 Ki = 24.4 nM OAG C14 H12 Cl2 N6 c1cc(c(cc1....
12 1OHJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 3NZD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
14 3GHV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
15 3NXV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
16 1PD9 - CO4 C19 H24 N6 O3 Cc1c(cnc2c....
17 3NXX Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
18 1DHF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
19 3F8Y Ki = 8.3 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
20 3GYF ic50 = 12.3 nM 51P C16 H16 N4 O2 C/C(=C/c1c....
21 4KFJ ic50 = 60 nM 1R0 C25 H23 N5 O CCc1c(c(nc....
22 3S7A - 684 C25 H23 N7 O3 c1ccc2c(c1....
23 4M6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4KAK ic50 = 1300 nM 06U C22 H23 N5 O CCc1c(c(nc....
25 1MVT - DTM C18 H22 N6 O3 CN(Cc1cc(c....
26 1DRF Kd = 0.111 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
27 1PD8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
28 1S3V - TQD C19 H29 N5 O3 CN(CC1CCC2....
29 3NXT - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
30 3NU0 ic50 = 0.1 uM 3TU C24 H21 N5 O6 S c1cc(c2c(c....
31 4KEB ic50 = 45 nM 1QZ C26 H25 N5 O CCc1c(c(nc....
32 1BOZ ic50 = 8500 nM PRD C17 H20 N6 O2 C[N@](Cc1c....
33 1DLR Ki = 16.4 nM MXA C17 H19 N5 O2 Cc1c(cnc2c....
34 3GHW Kd = 0.02 uM GHW C19 H18 N4 O6 S2 Cc1c(c2c(s....
35 1HFR Ki = 790 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
36 4M6J - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
37 3F91 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
38 3NXO Ki = 0.83 uM D2B C18 H20 N4 O2 CC(C)/C(=C....
39 4DDR Ki = 2841 nM MMV C18 H24 N4 O4 CCc1c(c(nc....
40 3NXY - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
41 3F8Z Ki = 66 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
42 3S3V Ki = 593 nM TOP C14 H18 N4 O3 COc1cc(cc(....
43 1U72 Kd = 0.0034 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
44 4M6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
45 1DLS Ki = 10.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
46 1KMV - LII C18 H19 N5 O2 Cc1c(cnc2c....
47 1MVS - DTM C18 H22 N6 O3 CN(Cc1cc(c....
48 4KBN ic50 = 330 nM 25U C19 H18 N6 CCc1c(c(nc....
49 3NXR Ki = 11 uM D2D C19 H22 N4 O2 CC(C)C/C(=....
50 1S3W - TQT C17 H33 N5 C1CCC2C(C1....
51 3NTZ ic50 = 0.09 uM 3TZ C23 H21 N5 O6 S c1cc(c2c(c....
52 3GHC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
53 1HFP Ki = 1036 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
54 2C2T ic50 = 15 uM 39B C8 H20 B9 N4 [H]1[BH]2[....
55 3GI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
56 2DHF - DZF C20 H20 N6 O6 c1cc(ccc1C....
57 1OHK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
58 1HFQ Ki = 2.7 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
59 1S3U - TQD C19 H29 N5 O3 CN(CC1CCC2....
60 3N0H Ki = 617 nM TOP C14 H18 N4 O3 COc1cc(cc(....
61 3EIG Ki = 21 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
62 1KMS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
63 3FS6 Ki = 230 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
64 3FQO ic50 = 0.67 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
65 3SRU Ki = 0.02 nM Q26 C23 H23 N5 O3 S CCOc1ccc(c....
66 3FY9 Ki = 3.5 nM XCF C19 H22 N4 O3 COc1cc(c2c....
67 4LEK Ki = 0.16 nM 1DN C20 H17 N7 O2 S COc1cc2c(c....
68 4TU5 ic50 = 18 nM 06W C22 H23 N5 O CCc1c(c(nc....
69 2W9G Kd = 8.1 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70 3SRQ Ki = 0.48 nM Q19 C17 H16 N4 O Cc1cc2c(cc....
71 4LAG Ki = 0.011 nM 1VN C20 H16 Cl N7 S Cc1cc2c(cc....
72 3M08 Ki = 2.8 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
73 3FYW Ki = 0.23 nM I2H C19 H22 N4 O3 COc1cc(c2c....
74 3FRD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
75 3F0Q Ki = 10 nM 52V C24 H26 N4 O Cc1cccc(c1....
76 2W9H Kd = 430 nM TOP C14 H18 N4 O3 COc1cc(cc(....
77 4LAE Ki = 0.002 nM 1VM C20 H17 N7 S Cc1cc2c(cc....
78 3FYV Ki = 0.22 nM XCF C19 H22 N4 O3 COc1cc(c2c....
79 3F0U ic50 = 0.19 uM 53R C22 H22 N4 O Cc1c(c(nc(....
80 3FQ0 ic50 = 0.068 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
81 3FQF ic50 = 0.75 uM 55V C19 H24 N4 O3 Cc1c(c(nc(....
82 3SRS Ki = 0.76 nM M23 C17 H17 Br N4 O CCOc1ccc(c....
83 3F0B ic50 = 0.061 uM 53R C22 H22 N4 O Cc1c(c(nc(....
84 3FRA Ka = 76000000 M^-1 I2H C19 H22 N4 O3 COc1cc(c2c....
85 5ISQ Ki = 158.3 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
86 4FGH Ki = 2.9 nM 0U6 C30 H34 N6 O3 CCc1c(c(nc....
87 3FRB Ka = 5800000 M^-1 TOP C14 H18 N4 O3 COc1cc(cc(....
88 3SRR Ki = 0.24 nM Q20 C18 H18 N4 O2 CCOc1ccc(c....
89 5JG0 ic50 = 0.01 uM UC9 C24 H22 N4 O4 CCc1c(c(nc....
90 3FQV ic50 = 0.77 uM 11F C22 H22 N4 O Cc1c(c(nc(....
91 5ISP Ki = 11.75 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
92 4LAH Ki = 0.096 nM 1VO C20 H17 N7 S Cc1cc2c(cc....
93 3SRW Ki = 0.026 nM Q27 C21 H20 N4 O CCOc1ccc2c....
94 3I8A Ki = 0.12 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
95 3M09 Ki = 0.9 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
96 4FGG Ki = 4.1 nM 0U5 C31 H36 N6 O3 CCCc1c(c(n....
97 3FRE Ki = 0.0006 uM TOP C14 H18 N4 O3 COc1cc(cc(....
98 5IST Ki = 3.89 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
99 3FY8 Ki = 0.9 nM I2H C19 H22 N4 O3 COc1cc(c2c....
100 3SR5 Ki = 0.35 nM Q12 C17 H18 N4 O2 Cc1cc2c(cc....
101 1RA9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
102 3QYL Ki = 1 uM 7ME C9 H14 N4 C[C@H]1CCc....
103 1RA1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
104 1RX6 - DDF C21 H25 N5 O6 c1cc(ccc1C....
105 1JOM - FFO C20 H23 N7 O7 c1cc(ccc1C....
106 2D0K Kd = 9.51 uM FOL C19 H19 N7 O6 c1cc(ccc1C....
107 1DRA - MTX C20 H22 N8 O5 CN(Cc1cnc2....
108 1RC4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
109 5Z6M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
110 2ANQ ic50 = 0.075 uM C1A C14 H22 N8 S2 [H]/N=C(/N....
111 4PSY - FOL C19 H19 N7 O6 c1cc(ccc1C....
112 4KJJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
113 5CCC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
114 3QYO Ki = 7 uM Q24 C8 H8 N4 c1ccc2c(c1....
115 6DFR Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
116 4P68 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
117 1RX1 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
118 1TDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
119 3OCH - 2MX C49 H62 N18 O8 CN(Cc1cnc2....
120 7DFR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
121 4PSS - FOL C19 H19 N7 O6 c1cc(ccc1C....
122 5UJX - FOL C19 H19 N7 O6 c1cc(ccc1C....
123 2DRC Kd = 0.13 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
124 3R33 Ki = 0.8 uM 6ME C9 H14 N4 C[C@H]1CCc....
125 1RB3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
126 1DHI Kd = 55 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
127 1DYI - FOL C19 H19 N7 O6 c1cc(ccc1C....
128 1RA2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
129 4DFR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
130 4PST - FOL C19 H19 N7 O6 c1cc(ccc1C....
131 5UIO - 8DM C12 H14 N2 O5 c1cc(ccc1C....
132 3DAU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 4NX7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
134 3QL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
135 4PTH - FOL C19 H19 N7 O6 c1cc(ccc1C....
136 4GH8 Kd = 2.6 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
137 4P3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
138 3QL0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
139 4P66 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
140 5W3Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
141 5CC9 - DDF C21 H25 N5 O6 c1cc(ccc1C....
142 1DRB - MTX C20 H22 N8 O5 CN(Cc1cnc2....
143 1RG7 Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
144 1DDS - MTX C20 H22 N8 O5 CN(Cc1cnc2....
145 1DRH Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
146 4QLF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
147 1RH3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
148 1RA8 - FOL C19 H19 N7 O6 c1cc(ccc1C....
149 1DHJ Kd = 281 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
150 4PTJ - FOL C19 H19 N7 O6 c1cc(ccc1C....
151 1RX3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
152 5UIH Kd = 0.188 mM 8CV C10 H15 N5 [H]/N=C(/N....
153 5Z6F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
154 1DYH - DZF C20 H20 N6 O6 c1cc(ccc1C....
155 1RX9 Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
156 3DRC Kd = 0.7 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
157 1DDR - MTX C20 H22 N8 O5 CN(Cc1cnc2....
158 1JOL - FFO C20 H23 N7 O7 c1cc(ccc1C....
159 1RX4 - DDF C21 H25 N5 O6 c1cc(ccc1C....
160 1RA3 - MTX C20 H22 N8 O5 CN(Cc1cnc2....
161 5Z6L - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
162 4P3Q - FOL C19 H19 N7 O6 c1cc(ccc1C....
163 4KJK - FOL C19 H19 N7 O6 c1cc(ccc1C....
164 1RF7 - DHF C19 H21 N7 O6 c1cc(ccc1C....
165 1RX5 - DDF C21 H25 N5 O6 c1cc(ccc1C....
166 4QLE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
167 1RX2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
168 1RX7 - FOL C19 H19 N7 O6 c1cc(ccc1C....
169 4NX6 - FOL C19 H19 N7 O6 c1cc(ccc1C....
170 5Z6K - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
171 1DYJ - DDF C21 H25 N5 O6 c1cc(ccc1C....
172 4KJL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
173 3IX9 Ki = 3.9 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
174 3DFR ic50 = 3 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
175 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
176 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
177 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
178 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
179 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
180 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
181 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
182 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
183 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
184 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
185 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
186 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
187 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
188 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
189 3QLZ ic50 = 15 nM QLZ C18 H22 N4 O2 CCCc1c(c(n....
190 3EEK ic50 = 0.61 nM 53S C23 H24 N4 O Cc1ccc(cc1....
191 3CSE ic50 = 8.2 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
192 3QLX ic50 = 27 nM QLR C19 H24 N4 O3 CC[C@@H](C....
193 3EEJ ic50 = 7.3 nM 53R C22 H22 N4 O Cc1c(c(nc(....
194 3EEM ic50 = 5.5 nM 53V C24 H26 N4 O Cc1cccc(c1....
195 4HOG ic50 = 5.5 nM 18H C22 H22 N4 O Cc1c(c(nc(....
196 3IA4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
197 1DR6 - HBI C9 H13 N5 O3 C[C@@H]([C....
198 1DR1 - HBI C9 H13 N5 O3 C[C@@H]([C....
199 1DR3 - HBI C9 H13 N5 O3 C[C@@H]([C....
200 1DR4 - HBI C9 H13 N5 O3 C[C@@H]([C....
201 1DR7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 1DR2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
203 1DR5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
204 8DFR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
205 4ELG Ki = 6.9 nM 52J C28 H32 N6 O3 CC(C)C[C@H....
206 3DAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
207 3E0B ic50 = 0.89 uM N22 C17 H20 N4 O2 CCc1c(c(nc....
208 2QK8 ic50 ~ 20 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
209 4ELE Ki = 13.4 nM 31I C27 H30 N6 O3 CC(C)[C@H]....
210 4ELH Ki = 8.2 nM 53I C28 H30 N6 O3 CC(=C[C@@H....
211 3FL8 ic50 = 54 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
212 4ELF Ki = 9.4 nM 35I C27 H27 F3 N6 O3 COc1cc(cc(....
213 3FL9 ic50 = 77 mM TOP C14 H18 N4 O3 COc1cc(cc(....
214 1S3Y ic50 = 210 nM TQT C17 H33 N5 C1CCC2C(C1....
215 4IXG ic50 = 0.076 uM IXG C14 H14 N6 CN(c1ccccc....
216 2FZH ic50 = 0.049 nM DH1 C17 H22 N4 O4 COc1ccc(cc....
217 4CD2 - FOL C19 H19 N7 O6 c1cc(ccc1C....
218 3NZC - D2O C24 H25 N5 O2 Cc1c(cnc2c....
219 3NZA - D2K C22 H27 N5 O4 CCOC(=O)CC....
220 4G8Z Ki = 227 nM TOP C14 H18 N4 O3 COc1cc(cc(....
221 3NZ6 ic50 = 1.3 nM D2J C22 H27 N5 O4 Cc1c(cnc2c....
222 1CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
223 3NZB ic50 = 35 nM D2N C24 H31 N5 O4 CCOC(=O)CC....
224 3NZ9 ic50 = 6.5 nM D2K C22 H27 N5 O4 CCOC(=O)CC....
225 1DYR ic50 = 20 uM TOP C14 H18 N4 O3 COc1cc(cc(....
226 3TD8 ic50 = 1.2 nM D2R C22 H23 N5 O3 Cc1c(cnc2c....
227 1LY3 ic50 = 87 nM COG C18 H21 N5 O2 CN(Cc1cc(c....
228 3CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
229 1VJ3 ic50 = 0.17 uM TAB C23 H26 Cl N7 O2 CCc1c(c(nc....
230 1E26 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
231 1DAJ Ki = 6.5 nM MOT C20 H22 N6 O6 C[N@](Cc1c....
232 2FZI ic50 = 1 nM DH3 C19 H22 N4 O4 COc1cc(cc(....
233 4IXE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
234 1KLK ic50 = 0.21 uM PMD C21 H17 N7 c1ccc2c(c1....
235 2CD2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
236 4IXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
237 1LY4 ic50 = 76 nM COQ C17 H20 N6 O2 CN(Cc1cc(c....
238 4M7V Ki = 4.5 nM RAR C27 H30 N6 O3 CCC[C@H]1c....
239 4M7U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
240 2W9S Kd = 2370 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
241 4OR7 ic50 = 23 nM 25U C19 H18 N6 CCc1c(c(nc....
242 5DXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MTX; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 MTX 1 1
2 3BI 0.783505 0.884058
3 2MX 0.778947 0.924242
4 04J 0.663043 0.870968
5 MT1 0.632653 0.968254
6 MOT 0.534653 0.923077
7 COP 0.453782 0.815385
8 FOL 0.410714 0.779412
Ligand no: 2; Ligand: NDP; Similar ligands found: 172
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 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
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 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IA4; Ligand: NDP; Similar sites found with APoc: 166
This union binding pocket(no: 1) in the query (biounit: 3ia4.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4NTO 1PW None
2 4XT8 NAP None
3 4XT8 TMQ None
4 3KPE TM3 None
5 6GNO XDI None
6 3KP6 SAL None
7 2FKA BEF None
8 1M7G AV2 None
9 2W58 ADP None
10 3KC1 2T6 1.23457
11 5F7J ADE 1.85185
12 4Q0A 4OA 1.85185
13 1F9V ADP 1.85185
14 3HBF UDP 1.85185
15 2IYF UDP 1.85185
16 4L9Z OXL 1.85185
17 1VMK GUN 1.85185
18 1U5R ATP 1.85185
19 5AHO TLA 1.85185
20 4WBD CIT 2.46914
21 3NOJ PYR 2.46914
22 1PFK ADP 2.46914
23 5B0I BOG 2.46914
24 5W6Y TRP 2.46914
25 2YN4 39J 2.46914
26 5ABX MGP 2.46914
27 2VZ6 FEF 2.46914
28 4X1T UDP 2.46914
29 1VHT BA3 2.46914
30 3GFS FMN 2.46914
31 3LRE ADP 3.08642
32 3COB ADP 3.08642
33 1M2Z BOG 3.08642
34 6FBZ MGP 3.08642
35 5ZI9 FLC 3.08642
36 1NPD NAD 3.08642
37 1GXU 2HP 3.2967
38 5URY PAM 3.7037
39 5FJJ MAN 3.7037
40 4LHD GLY 3.7037
41 1JJV ATP 3.7037
42 4TQK NAG 3.7037
43 3OEN GLU 3.7037
44 3WCS MAN NAG GAL 3.7037
45 2YVK MRU 3.7037
46 2F2U M77 3.7037
47 2B6N ALA PRO THR 3.7037
48 1T10 F6P 3.7037
49 3RK0 AMP 3.7037
50 5Y4R C2E 3.7037
51 3RK1 ATP 3.7037
52 5XLX SAH 3.7037
53 1T5C ADP 4.32099
54 2BZ1 TAU 4.32099
55 2PZE ATP 4.32099
56 1Q19 SSC 4.32099
57 4PPF FLC 4.32099
58 4RL4 PPV 4.32099
59 5DT6 GLU 4.32099
60 1LK7 DER 4.32099
61 4R2I ANP 4.32099
62 3KYG 5GP 5GP 4.32099
63 5I34 GDP 4.32099
64 1FWV SGA MAG FUC 4.47761
65 5NM7 GLY 4.51128
66 4G86 BNT 4.93827
67 5AJU RP5 4.93827
68 5XHA FRU 4.93827
69 3CV2 COA 4.93827
70 4HE2 AMP 4.93827
71 3B6C SDN 4.93827
72 3TAO PGH 4.93827
73 2CZL TLA 4.93827
74 6G33 5ID 4.93827
75 4UEC MGT 4.93827
76 2NUN ADP 4.93827
77 3H4T UDP 4.93827
78 3JUC PCA 5.22876
79 5E5U MLI 5.55556
80 4YJ1 ADP 5.55556
81 1NLM UD1 5.55556
82 4DDY DN6 5.55556
83 2WOE AR6 5.55556
84 2W41 ADP 5.55556
85 1GPM CIT 5.55556
86 1PL6 NAD 5.55556
87 5A96 GTP 6.17284
88 4XFR CIT 6.17284
89 2CFC KPC 6.17284
90 3QDV A2G 6.29371
91 2VOH CIT 6.36943
92 2RDK MAN MAN 6.42202
93 2W5P CL8 6.71141
94 1T9D P22 6.79012
95 2ACV UDP 6.79012
96 5T46 MGP 6.79012
97 4U00 ADP 6.79012
98 5WKC TP9 6.79012
99 2AOU CQA 6.79012
100 2OBM ADP 6.79012
101 5ZBL AMP 7.38916
102 1BG2 ADP 7.40741
103 5HWK BEZ 7.40741
104 1EJH M7G 7.40741
105 5BXV MGP 7.40741
106 3HWW AKG 7.40741
107 6BK3 UDP 7.40741
108 3FIU POP 7.40741
109 2IYA UDP 7.40741
110 2X1E X1E 7.40741
111 5TSH ANP 7.40741
112 2BS5 BGC GAL FUC 7.77778
113 3H4S ADP 8.02469
114 4FRZ ADP 8.02469
115 2QV7 ADP 8.02469
116 2AWN ADP 8.02469
117 1NXJ TLA 8.02469
118 1WDI CIT 8.02469
119 1JJ7 ADP 8.02469
120 3C0G 3AM 8.02469
121 5G3L SIA 8.08081
122 4NC7 I3C 8.08081
123 1B4B ARG 8.4507
124 4KVL PLM 8.64198
125 3KYF 5GP 5GP 8.64198
126 2OG2 MLI 8.64198
127 2WW4 ADP 8.64198
128 3TW1 AHN 8.64198
129 3KVY URA 8.64198
130 3BPX SAL 8.78378
131 2VVG ADP 9.25926
132 3B8I OXL 9.25926
133 1D8C GLV 9.25926
134 3B5J 12D 9.25926
135 6F5Z SAH 9.83607
136 3W68 4PT 9.87654
137 2FYF PLP 9.87654
138 2VN9 GVD 10.4938
139 3ITJ CIT 11.1111
140 5JIB OIA 11.1111
141 2J5V PCA 11.1111
142 3NHB ADP 11.1111
143 3BBH SFG 11.1111
144 5M42 FMN 11.1111
145 1GXS BEZ 11.3924
146 4F2Q QUS 11.7284
147 5HV7 RBL 12.3457
148 1G6H ADP 12.963
149 1WUW TSU 13.3333
150 2ZJ5 ADP 13.5802
151 4BGB ADP 13.5802
152 1T0S BML 13.9535
153 4OUC 5ID 14.1975
154 2UZH IPE 15.1515
155 5A7Y SAH 17.9012
156 1HBK MYR 19.1011
157 4WZ6 ATP 19.1358
158 1SKQ GDP 19.1358
159 5C9P FUC 19.7531
160 3ZIA ADP 19.7531
161 4BQS K2Q 20.3704
162 1YQT ADP 22.8395
163 5YV5 ADP 22.8395
164 4HA9 NDP 23.4568
165 3NRR D16 46.2963
166 3NRR NAP 46.2963
Pocket No.: 2; Query (leader) PDB : 3IA4; Ligand: MTX; Similar sites found with APoc: 128
This union binding pocket(no: 2) in the query (biounit: 3ia4.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4XT8 TMQ None
2 3KPE TM3 None
3 1XPJ TLA None
4 5NNT DPV None
5 1UO4 PIH None
6 1JQY A32 None
7 4XT8 NAP None
8 3KO0 TFP None
9 2RKN LP3 None
10 1UO5 PIH None
11 4AG9 COA None
12 3SFI 3SF None
13 5M36 9SZ 1.85185
14 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 1.85185
15 4H07 IPH 1.94805
16 3KMZ EQO 2.46914
17 1V0C KNC 2.46914
18 1V0C ACO 2.46914
19 1XAP TTB 2.46914
20 2B4B COA 2.46914
21 3LLI FAD 2.46914
22 1VKF CIT 2.65957
23 3TDC 0EU 3.08642
24 5AAV GW5 3.08642
25 2BJ4 OHT 3.08642
26 3FUR Z12 3.08642
27 4TV1 36M 3.08642
28 5UC1 486 3.08642
29 2P4Y C03 3.08642
30 6ARJ BW4 3.08642
31 3P0K FAD 3.08642
32 6ARJ SAH 3.08642
33 4MGD 27N 3.08642
34 4U8P UDP 3.08642
35 4MGB XDH 3.08642
36 3B1M KRC 3.08642
37 4MGA 27L 3.08642
38 2QE4 JJ3 3.08642
39 5WGQ EST 3.08642
40 5HYR EST 3.08642
41 1RJW ETF 3.08642
42 1KSK URA 3.7037
43 3L9R L9Q 3.7037
44 4OIV XX9 3.7037
45 1H9G COA MYR 3.7037
46 5URY PAM 3.7037
47 2Q2Y MKR 3.7037
48 2Q2Y ADP 3.7037
49 4RW3 SHV 3.7037
50 4QVH COA 3.7037
51 3UST FAD 3.7037
52 3T58 FAD 3.7037
53 1W5T ANP 3.7037
54 3E85 BSU 3.79747
55 4OAS 2SW 4.16667
56 4X9D U5P 4.22535
57 1GNI OLA 4.32099
58 4PPF FLC 4.32099
59 1DKF BMS 4.32099
60 3V49 PK0 4.32099
61 1XX4 BAM 4.32099
62 5KF9 ACO 4.32099
63 4LH7 NMN 4.32099
64 2E2R 2OH 4.93827
65 1PVS 7HP 4.93827
66 5WL1 D3D 4.93827
67 5WL1 CUY 4.93827
68 3B6C SDN 4.93827
69 3NB0 G6P 4.93827
70 1RYD GLC 4.93827
71 3IPQ 965 4.93827
72 1EWF PC1 4.93827
73 1PIG BGC 5.55556
74 3G5N PB2 5.55556
75 5OSW AE4 5.55556
76 5OLZ T4E 5.55556
77 4DDY DN6 5.55556
78 3B96 MYA 5.55556
79 4G8R 96P 5.55556
80 4OPC PGT 6.17284
81 4OPC FDA 6.17284
82 2G36 TRP 6.17284
83 1Y4Z PCI 6.17284
84 4LSJ LSJ 6.17284
85 4P6X HCY 6.17284
86 5DKK FMN 6.2069
87 4MNS 2AX 6.28931
88 2JBZ COA 6.29371
89 6C74 PC 6.30631
90 1I1D 16G 6.8323
91 1I1D COA 6.8323
92 4UA3 COA 7.40741
93 4M0R 644 8.02469
94 1D2N ANP 8.02469
95 5LXT GDP 8.64198
96 5LXT 7AK 8.64198
97 3KDU NKS 9.25926
98 4X60 3XV 9.25926
99 2P54 735 9.25926
100 4QRH 0O2 9.25926
101 1K7L 544 9.25926
102 4PYA 2X3 9.31677
103 4EKQ NPO 9.87654
104 3MX2 TTP 9.87654
105 3X01 AMP 9.87654
106 3SXN COA 10.4938
107 4I5I 4I5 10.4938
108 4MRP GSH 11.1111
109 4QJL COA 11.1111
110 4IA6 EIC 11.7284
111 3F3E LEU 11.7284
112 1FX8 BOG 11.7284
113 5ZCO CHD 12.963
114 5Z84 CHD 12.963
115 2Y69 CHD 12.963
116 5G5W R8C 13.5802
117 1W55 GPP 14.1975
118 1NHZ 486 14.1975
119 4UCC ZKW 14.8148
120 5EY0 GTP 14.8148
121 3A16 PXO 16.0494
122 1SR7 MOF 16.6667
123 4QJK COA 17.9012
124 5LY1 PPI 18.5185
125 1HBK MYR 19.1011
126 6HH6 A3R 36.4198
127 3NRR D16 46.2963
128 3NRR NAP 46.2963
Pocket No.: 3; Query (leader) PDB : 3IA4; Ligand: NDP; Similar sites found with APoc: 31
This union binding pocket(no: 3) in the query (biounit: 3ia4.bio3) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 6ACS CIT 1.23457
2 1TV5 N8E 3.08642
3 5TPC GAL SIA NGA GAL SIA 3.7037
4 2XT3 ADP 3.7037
5 2EB5 OXL 3.7037
6 4ONQ SFG 3.7037
7 6B3P GLC GLC GLC GLC 4.32099
8 4WNP 3RJ 4.32099
9 2Y65 ADP 4.93827
10 5T96 79J 4.93827
11 5T48 MGP 4.93827
12 1GPM AMP 5.55556
13 5O2N FLC 5.55556
14 3R4S SIA 5.55556
15 1LL2 UPG 6.17284
16 3W5J GDP 6.79012
17 5OCQ CIT 6.79012
18 4UP4 NDG 6.79012
19 2E2P ADP 6.79012
20 5TSH ADP 7.40741
21 5MB4 NAG 8.02469
22 5LXT 7AK 8.64198
23 1NF8 BOG 9.25926
24 1YBH P22 9.25926
25 2J0B UDP 9.87654
26 6A20 ADP 9.87654
27 5XQL C2E 10.4938
28 4XDA RIB 10.4938
29 1LVW TYD 12.3457
30 2Q8M AMP 17.284
31 2A19 ANP 19.1358
Pocket No.: 4; Query (leader) PDB : 3IA4; Ligand: MTX; Similar sites found with APoc: 14
This union binding pocket(no: 4) in the query (biounit: 3ia4.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 3GUZ PAF 3.08642
3 2XT3 ADP 3.7037
4 3EWK FAD 3.7037
5 6C28 WCA 4.32099
6 4MKF AP5 4.60829
7 3IIS PID 4.63576
8 4CJX NAP 4.93827
9 2ZPA ACO 5.55556
10 4NOS H4B 5.55556
11 1MFI FHC 6.14035
12 5G48 1FL 6.17284
13 4X60 SFG 9.25926
14 2I0G I0G 15.4321
Pocket No.: 5; Query (leader) PDB : 3IA4; Ligand: NDP; Similar sites found with APoc: 20
This union binding pocket(no: 5) in the query (biounit: 3ia4.bio4) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 2WMC MGP None
2 2HHP FLC 3.7037
3 1YRB GDP 3.7037
4 3A06 FOM 3.7037
5 2YAB AMP 4.32099
6 5ZA2 NXL 4.32099
7 3ZUY TCH 4.32099
8 2RDE C2E 4.32099
9 3H2K BOG 5.55556
10 3QDW A2G 6.29371
11 3FHR P4O 7.40741
12 1JAY F42 7.40741
13 5H7J GCP 7.40741
14 1P7T PYR 9.25926
15 5TV6 PML 9.25926
16 1GOJ ADP 10.4938
17 1XF1 CIT 11.7284
18 5G1X ADP 11.7284
19 1D2E GDP 12.963
20 3BY9 SIN 14.1975
Pocket No.: 6; Query (leader) PDB : 3IA4; Ligand: MTX; Similar sites found with APoc: 21
This union binding pocket(no: 6) in the query (biounit: 3ia4.bio4) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5IF4 6AK None
2 3GZ9 D32 3.08642
3 5TWO 7MV 3.08642
4 2PRG BRL 3.08642
5 2HHP FLC 3.7037
6 6CB2 OLC 3.7037
7 3O01 DXC 3.7037
8 3G5D 1N1 4.93827
9 5TUX ECH 4.93827
10 1T8U UAP SGN IDS SGN 5.55556
11 3KFC 61X 6.17284
12 5O42 NAD 6.79012
13 5O42 BGC 6.79012
14 5O42 9JW 6.79012
15 1XRO LEU 6.79012
16 2R40 20E 6.79012
17 1KY8 NAP 8.64198
18 1FM9 570 9.25926
19 2NPA MMB 9.25926
20 5G41 AP5 9.87654
21 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 10.4938
Pocket No.: 7; Query (leader) PDB : 3IA4; Ligand: MTX; Similar sites found with APoc: 8
This union binding pocket(no: 7) in the query (biounit: 3ia4.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3G9E RO7 3.08642
2 5UI2 EQ3 3.7037
3 2JDU MFU 4.34783
4 4MRT COA 6.66667
5 5HGR 45D 8.64198
6 3C3D FO1 8.64198
7 4B7X NAP 11.1111
8 1TMX HGX 14.1975
Pocket No.: 8; Query (leader) PDB : 3IA4; Ligand: NDP; Similar sites found with APoc: 7
This union binding pocket(no: 8) in the query (biounit: 3ia4.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5XH2 NPO None
2 3TDC 0EU 3.08642
3 4B5W PYR 3.7037
4 2OFD NGA 4.92958
5 6F5W KG1 9.25926
6 2WPF WPF 14.8148
7 2WPF FAD 14.8148
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