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Receptor
PDB id Resolution Class Description Source Keywords
3QLW 2.5 Å EC: 1.5.1.3 CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADP [3-(2,5-DIMETHOXYPHENYL)PROP-1-YN-1-YL]-6-ETHYLPYRIMIDINE-2( UCP120B) CANDIDA ALBICANS ANTIFUNGAL AGENTS CANDIDA ALBICANS DRUG DESIGN ENZYME INHFUNGAL PROTEINS MODELS MOLECULAR STRUCTURE STRUCTURE-ACTRELATIONSHIP TETRAHYDROFOLATE DEHYDROGENASE OXIDOREDUCTASOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF CANDIDA ALBICANS DIHYDROFOLAT REDUCTASE BOUND TO PROPARGYL-LINKED ANTIFOLATES REV FLEXIBILITY OF ACTIVE SITE LOOP RESIDUES CRITICAL F POTENCY AND SELECTIVITY. CHEM.BIOL.DRUG DES. V. 78 505 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
N22 A:194;
B:194;
Valid;
Valid;
none;
none;
ic50 = 100 nM
312.366 C17 H20 N4 O2 CCc1c...
NAP A:193;
B:193;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AOE 1.6 Å EC: 1.5.1.3 CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE ( NADPH) AND 1,3-DIAMINO-7-(1-ETHYEPROPYE)-7H-PYRRALO-[3,2- F] QUINAZOLINE (GW345) CANDIDA ALBICANS OXIDOREDUCTASE ANTIFUNGAL TARGET REDUCTASE
Ref.: X-RAY CRYSTALLOGRAPHIC STUDIES OF CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE. HIGH RESOLUTION STRUCTURES OF THE HOLOENZYME AND AN INHIBITED TERNARY COMPLEX. J.BIOL.CHEM. V. 272 30289 1997
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4H97 ic50 = 22 nM 53S C23 H24 N4 O Cc1ccc(cc1....
2 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
3 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
4 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
5 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
6 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
7 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
8 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
9 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
10 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
12 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
13 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
14 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
15 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4H97 ic50 = 22 nM 53S C23 H24 N4 O Cc1ccc(cc1....
2 1M79 ic50 = 320 nM MQ1 C15 H14 N4 O2 COc1ccc(cc....
3 3QLR ic50 = 45 nM QLR C19 H24 N4 O3 CC[C@@H](C....
4 1AOE Ki = 0.22 nM GW3 C15 H19 N5 CCC(CC)n1c....
5 1IA3 ic50 = 8 nM TQ5 C18 H20 N4 S CC(C)(C)c1....
6 4HOF ic50 = 20 nM 18H C22 H22 N4 O Cc1c(c(nc(....
7 3QLW ic50 = 100 nM N22 C17 H20 N4 O2 CCc1c(c(nc....
8 1IA1 ic50 = 0.034 uM TQ3 C14 H12 N4 S c1ccc(cc1)....
9 3QLS ic50 = 33 nM 55V C19 H24 N4 O3 Cc1c(c(nc(....
10 1AI9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 1IA4 ic50 = 0.13 uM TQ6 C18 H19 N5 O S c1cc2c(c(c....
12 4HOE ic50 = 36 nM 18G C23 H24 N4 O2 Cc1c(c(nc(....
13 1M7A ic50 = 9 nM MQU C15 H19 N5 O2 COCC(COC)n....
14 1M78 ic50 = 52 nM CLZ C8 H8 Cl N5 O2 c1cc2c(c(c....
15 1IA2 ic50 = 0.023 uM TQ4 C15 H14 N4 S Cc1ccc(cc1....
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: N22; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 N22 1 1
2 QLZ 0.791045 0.960784
3 U06 0.597561 0.907407
4 25U 0.435294 0.78
5 1R0 0.424242 0.921569
Ligand no: 2; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1AOE; Ligand: GW3; Similar sites found with APoc: 187
This union binding pocket(no: 1) in the query (biounit: 1aoe.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 4V1F BQ1 None
3 3QP8 HL0 None
4 1B4B ARG None
5 2CB8 MYA None
6 3QP4 HL0 None
7 3KYF 5GP 5GP None
8 2UZH IPE None
9 5CLO NS8 None
10 3K0T BGC None
11 4WG0 CHD None
12 5KQG 6VX None
13 5EXA 5SO None
14 3UWB BB2 None
15 5ZI9 FLC 1.04167
16 5K21 6QF 1.41844
17 1NLM UD1 1.5625
18 2VOH CIT 1.91083
19 5AJU RP5 2.08333
20 2J5V PCA 2.08333
21 5XQL C2E 2.08333
22 6AYI C3G 2.08333
23 3BJE URA 2.08333
24 4NYT PC 2.08333
25 1NXJ TLA 2.18579
26 4P86 5GP 2.18579
27 3KCC CMP 2.60417
28 4XFR CIT 2.60417
29 2VVG ADP 2.60417
30 3AKI AH8 2.60417
31 4U00 ADP 2.60417
32 3E3U NVC 2.60417
33 2BO4 FLC 2.60417
34 4JGT PYR 2.60417
35 3VGL ANP 2.60417
36 5ABX MGP 2.63158
37 1KQW RTL 2.98507
38 3FIU POP 3.125
39 5LY1 PPI 3.125
40 1YQT ADP 3.125
41 4C1K PEP 3.125
42 2YAB AMP 3.125
43 3QSB 743 3.125
44 1LVW TYD 3.125
45 3I6B KDO 3.33333
46 1NF8 BOG 3.64583
47 5A96 GTP 3.64583
48 3QPB URA 3.64583
49 2BHZ MAL 3.64583
50 4UDK BMA 3.64583
51 5KZD RCJ 3.64583
52 4P8O 883 3.74332
53 5T48 MGP 3.80435
54 3WBG 2AN 3.92157
55 4UWM FMN 3.96825
56 4NTO 1PW 4.16667
57 5E5U MLI 4.16667
58 4WBD CIT 4.16667
59 1T9D P22 4.16667
60 3RK0 AMP 4.16667
61 2AWN ADP 4.16667
62 3LRE ADP 4.16667
63 4UP3 NDP 4.16667
64 4TV1 36M 4.16667
65 5WKC TP9 4.16667
66 3RK1 ATP 4.16667
67 1G27 BB1 4.16667
68 4IP7 FBP 4.16667
69 2WJH FLC 4.21687
70 5HZ9 5M8 4.44444
71 4XT8 TMQ 4.6875
72 4XT8 NAP 4.6875
73 5C9P FUC 4.6875
74 1C1D PHE 4.6875
75 1C1X HFA 4.6875
76 1XK5 TPG 4.6875
77 3H4S ADP 4.6875
78 4FRZ ADP 4.6875
79 3ZUY TCH 4.6875
80 4YJ1 ADP 4.6875
81 1BW9 PPY 4.6875
82 3ZOA ACR 4.6875
83 5XET ME8 4.6875
84 1BXG HCI 4.6875
85 3QFU ADP 4.6875
86 5AHW CMP 4.7619
87 3T64 DU3 4.97238
88 5MB4 NAG 5.20833
89 4UP4 GAL NAG 5.20833
90 4TQK NAG 5.20833
91 1VKJ A3P 5.20833
92 5YJS SAL 5.20833
93 5Y0T TAT 5.20833
94 2BS5 BGC GAL FUC 5.55556
95 3TL1 JRO 5.66038
96 6CB2 OLC 5.72917
97 4UCC ZKW 5.72917
98 3HWW AKG 5.72917
99 2Q8M AMP 5.72917
100 1PIG BGC 5.72917
101 4XNV BUR 5.72917
102 4O08 PO6 5.72917
103 1B74 DGN 5.72917
104 1AQU A3P 5.72917
105 3EYK EYK 5.81395
106 4O4Z N2O 5.84416
107 4URS C2E 5.85106
108 2WOR 2AN 6
109 5URY PAM 6.16438
110 4LIK CIT 6.25
111 5WPJ NDP 6.25
112 4HE2 AMP 6.25
113 1TV5 N8E 6.25
114 2XT3 ADP 6.25
115 2ACV UDP 6.25
116 3GQT UFO 6.25
117 3K56 IS3 6.25
118 2HK9 ATR 6.25
119 3KC1 2T6 6.25
120 2X1E X1E 6.77083
121 5FPE 3TR 6.77083
122 3KO0 TFP 6.93069
123 4DDY DN6 7.29167
124 6F5W KG1 7.29167
125 4DE3 DN8 7.29167
126 5Z5I XYP 7.29167
127 6BND OPE 7.29167
128 2RI1 GLP 7.29167
129 1SKQ GDP 7.29167
130 2CE7 ADP 7.29167
131 2XI7 XI7 7.6087
132 1XXA ARG 7.69231
133 2X1L ADN 7.8125
134 2GWH PCI 7.8125
135 3W68 4PT 7.8125
136 5NNT DPV 8.10811
137 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 8.33333
138 4PPF FLC 8.33333
139 1LK7 DER 8.33333
140 6AYH C3G 8.33333
141 4WOV 3SM 8.33333
142 2FFU UDP 8.33333
143 3DLS ADP 8.33333
144 5AJP UDP 8.33333
145 4DOO DAO 8.85417
146 4C2W ANP 8.85417
147 2IYF UDP 8.85417
148 6CFC BLG 8.85417
149 2YAJ 4HP 9.30233
150 3B6C SDN 9.375
151 2YVK MRU 9.375
152 2EFX NFA 9.89583
153 6EOA FMN 10.1538
154 4HA9 NDP 10.4167
155 5ZBL AMP 10.4167
156 5NM7 GLY 10.9023
157 1T5C ADP 10.9375
158 5Y4R C2E 11.0345
159 3O01 DXC 11.4583
160 1U5R ATP 11.4583
161 2FKA BEF 11.6279
162 5Z84 CHD 11.8943
163 5ZCO CHD 11.8943
164 4UCF GLA 11.9792
165 5HWK BEZ 12.0833
166 3WQM B29 12.5
167 4NAE 1GP 12.5
168 2RDE C2E 12.5
169 2QV7 ADP 12.5
170 4G86 BNT 13.0208
171 2IYA UDP 13.0208
172 4X1T UDP 13.5417
173 3T03 3T0 14.0625
174 5LX9 OLB 14.5833
175 2PZE ATP 14.5833
176 6GD6 EVB 14.8148
177 1RL4 BRR 15.625
178 1HBK MYR 19.1011
179 4KVL PLM 19.2708
180 4RJD TFP 19.697
181 3TW1 AHN 19.7917
182 2Y69 CHD 20
183 4B2D FBP 22.9167
184 3NRR D16 40.1042
185 3NRR NAP 40.1042
186 4EIL NDP 47.9167
187 4EIL FOL 47.9167
Pocket No.: 2; Query (leader) PDB : 1AOE; Ligand: NDP; Similar sites found with APoc: 187
This union binding pocket(no: 2) in the query (biounit: 1aoe.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 4V1F BQ1 None
3 3QP8 HL0 None
4 1B4B ARG None
5 2CB8 MYA None
6 3QP4 HL0 None
7 3KYF 5GP 5GP None
8 2UZH IPE None
9 5CLO NS8 None
10 3K0T BGC None
11 4WG0 CHD None
12 5KQG 6VX None
13 5EXA 5SO None
14 3UWB BB2 None
15 5ZI9 FLC 1.04167
16 5K21 6QF 1.41844
17 1NLM UD1 1.5625
18 2VOH CIT 1.91083
19 5AJU RP5 2.08333
20 2J5V PCA 2.08333
21 5XQL C2E 2.08333
22 6AYI C3G 2.08333
23 3BJE URA 2.08333
24 4NYT PC 2.08333
25 1NXJ TLA 2.18579
26 4P86 5GP 2.18579
27 3KCC CMP 2.60417
28 4XFR CIT 2.60417
29 2VVG ADP 2.60417
30 3AKI AH8 2.60417
31 4U00 ADP 2.60417
32 3E3U NVC 2.60417
33 2BO4 FLC 2.60417
34 4JGT PYR 2.60417
35 3VGL ANP 2.60417
36 5ABX MGP 2.63158
37 1KQW RTL 2.98507
38 3FIU POP 3.125
39 5LY1 PPI 3.125
40 1YQT ADP 3.125
41 4C1K PEP 3.125
42 2YAB AMP 3.125
43 3QSB 743 3.125
44 1LVW TYD 3.125
45 3I6B KDO 3.33333
46 1NF8 BOG 3.64583
47 5A96 GTP 3.64583
48 3QPB URA 3.64583
49 2BHZ MAL 3.64583
50 4UDK BMA 3.64583
51 5KZD RCJ 3.64583
52 4P8O 883 3.74332
53 5T48 MGP 3.80435
54 3WBG 2AN 3.92157
55 4UWM FMN 3.96825
56 4NTO 1PW 4.16667
57 5E5U MLI 4.16667
58 4WBD CIT 4.16667
59 1T9D P22 4.16667
60 3RK0 AMP 4.16667
61 2AWN ADP 4.16667
62 3LRE ADP 4.16667
63 4UP3 NDP 4.16667
64 4TV1 36M 4.16667
65 5WKC TP9 4.16667
66 3RK1 ATP 4.16667
67 1G27 BB1 4.16667
68 4IP7 FBP 4.16667
69 2WJH FLC 4.21687
70 5HZ9 5M8 4.44444
71 4XT8 TMQ 4.6875
72 4XT8 NAP 4.6875
73 5C9P FUC 4.6875
74 1C1D PHE 4.6875
75 1C1X HFA 4.6875
76 1XK5 TPG 4.6875
77 3H4S ADP 4.6875
78 4FRZ ADP 4.6875
79 3ZUY TCH 4.6875
80 4YJ1 ADP 4.6875
81 1BW9 PPY 4.6875
82 3ZOA ACR 4.6875
83 5XET ME8 4.6875
84 1BXG HCI 4.6875
85 3QFU ADP 4.6875
86 5AHW CMP 4.7619
87 3T64 DU3 4.97238
88 5MB4 NAG 5.20833
89 4UP4 GAL NAG 5.20833
90 4TQK NAG 5.20833
91 1VKJ A3P 5.20833
92 5YJS SAL 5.20833
93 5Y0T TAT 5.20833
94 2BS5 BGC GAL FUC 5.55556
95 3TL1 JRO 5.66038
96 6CB2 OLC 5.72917
97 4UCC ZKW 5.72917
98 3HWW AKG 5.72917
99 2Q8M AMP 5.72917
100 1PIG BGC 5.72917
101 4XNV BUR 5.72917
102 4O08 PO6 5.72917
103 1B74 DGN 5.72917
104 1AQU A3P 5.72917
105 3EYK EYK 5.81395
106 4O4Z N2O 5.84416
107 4URS C2E 5.85106
108 2WOR 2AN 6
109 5URY PAM 6.16438
110 4LIK CIT 6.25
111 5WPJ NDP 6.25
112 4HE2 AMP 6.25
113 1TV5 N8E 6.25
114 2XT3 ADP 6.25
115 2ACV UDP 6.25
116 3GQT UFO 6.25
117 3K56 IS3 6.25
118 2HK9 ATR 6.25
119 3KC1 2T6 6.25
120 2X1E X1E 6.77083
121 5FPE 3TR 6.77083
122 3KO0 TFP 6.93069
123 4DDY DN6 7.29167
124 6F5W KG1 7.29167
125 4DE3 DN8 7.29167
126 5Z5I XYP 7.29167
127 6BND OPE 7.29167
128 2RI1 GLP 7.29167
129 1SKQ GDP 7.29167
130 2CE7 ADP 7.29167
131 2XI7 XI7 7.6087
132 1XXA ARG 7.69231
133 2X1L ADN 7.8125
134 2GWH PCI 7.8125
135 3W68 4PT 7.8125
136 5NNT DPV 8.10811
137 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 8.33333
138 4PPF FLC 8.33333
139 1LK7 DER 8.33333
140 6AYH C3G 8.33333
141 4WOV 3SM 8.33333
142 2FFU UDP 8.33333
143 3DLS ADP 8.33333
144 5AJP UDP 8.33333
145 4DOO DAO 8.85417
146 4C2W ANP 8.85417
147 2IYF UDP 8.85417
148 6CFC BLG 8.85417
149 2YAJ 4HP 9.30233
150 3B6C SDN 9.375
151 2YVK MRU 9.375
152 2EFX NFA 9.89583
153 6EOA FMN 10.1538
154 4HA9 NDP 10.4167
155 5ZBL AMP 10.4167
156 5NM7 GLY 10.9023
157 1T5C ADP 10.9375
158 5Y4R C2E 11.0345
159 3O01 DXC 11.4583
160 1U5R ATP 11.4583
161 2FKA BEF 11.6279
162 5Z84 CHD 11.8943
163 5ZCO CHD 11.8943
164 4UCF GLA 11.9792
165 5HWK BEZ 12.0833
166 3WQM B29 12.5
167 4NAE 1GP 12.5
168 2RDE C2E 12.5
169 2QV7 ADP 12.5
170 4G86 BNT 13.0208
171 2IYA UDP 13.0208
172 4X1T UDP 13.5417
173 3T03 3T0 14.0625
174 5LX9 OLB 14.5833
175 2PZE ATP 14.5833
176 6GD6 EVB 14.8148
177 1RL4 BRR 15.625
178 1HBK MYR 19.1011
179 4KVL PLM 19.2708
180 4RJD TFP 19.697
181 3TW1 AHN 19.7917
182 2Y69 CHD 20
183 4B2D FBP 22.9167
184 3NRR D16 40.1042
185 3NRR NAP 40.1042
186 4EIL NDP 47.9167
187 4EIL FOL 47.9167
Pocket No.: 3; Query (leader) PDB : 1AOE; Ligand: NDP; Similar sites found with APoc: 90
This union binding pocket(no: 3) in the query (biounit: 1aoe.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 6CED EYA None
2 3QDW A2G None
3 3LST SAH 1.04167
4 1JJV ATP 1.5625
5 3ITJ CIT 2.08333
6 2WOE AR6 2.08333
7 4WCX MET 2.08333
8 5W75 SUC 2.60417
9 4ONQ SFG 2.60417
10 5W75 GDP 2.60417
11 5XHA FRU 3.125
12 1V0O INR 3.125
13 5TSH ANP 3.125
14 4OUC 5ID 3.125
15 4PTN GXV 3.64583
16 5HV7 RBL 3.64583
17 3TTZ 07N 3.64583
18 1LL2 UPG 3.64583
19 1ON3 DXX 3.64583
20 5LX6 78P 3.66492
21 4UEC MGT 3.80435
22 3FHR P4O 4.16667
23 3LGS ADE 4.16667
24 1G5N UAP SGN IDS SGN 4.16667
25 1B4N GUA 4.16667
26 5N5D SAM 4.42478
27 5CEO 50D 4.6875
28 5Y0N ATP 4.6875
29 4R57 ACO 5.11364
30 3GFS FMN 5.17241
31 2QS8 MET 5.20833
32 1PFK ADP 5.20833
33 3NOJ PYR 5.20833
34 5GLN XYP XYP XYP 5.20833
35 6BK3 UDP 5.20833
36 4Q0A 4OA 5.20833
37 4CQM NAP 5.20833
38 4NKW PLO 5.20833
39 4RT1 C2E 5.35714
40 1GPM AMP 5.72917
41 1KYZ SAH 5.72917
42 3H4T UDP 5.72917
43 3I53 SAH 6.0241
44 3HBF UDP 6.25
45 5W7Q GDP 6.25
46 2EG5 SAH 6.25
47 3PLS ANP 6.77083
48 2OBM ADP 6.77083
49 3B8I OXL 6.77083
50 4FCW ADP 6.77083
51 4BFM ANP 6.77083
52 3M2W L8I 7.29167
53 1KJ8 GAR 7.29167
54 1P4V GLY 7.29167
55 1MID LAP 7.69231
56 3ALN ANP 7.8125
57 4B5W PYR 7.8125
58 2W5P CL8 7.8125
59 3V8S 0HD 7.8125
60 3GWZ SAH 7.8125
61 1WDK NAD 7.8125
62 1DKF OLA 8.33333
63 3VSV XYP 8.33333
64 1VKF CIT 8.51064
65 3KP6 SAL 8.60927
66 3OF1 CMP 8.85417
67 1Q19 SSC 8.85417
68 5CX6 CDP 8.85417
69 5ZW3 SAH 8.85417
70 3DBX PLM 9.09091
71 5OCQ CIT 9.375
72 2RIO ADP 9.375
73 5G48 1FL 9.89583
74 6F5Z SAH 9.89583
75 2YVJ NAI 9.89583
76 1PHP ADP 9.89583
77 4X9D U5P 11.2676
78 2Y65 ADP 11.4583
79 3HGM ATP 11.5646
80 5XLY C2E 12.0301
81 3KYG 5GP 5GP 12.5
82 5KY9 GDP 12.5
83 3LQV ADE 12.8205
84 5W6Y TRP 14.5833
85 3TDC 0EU 14.5833
86 3C0G 3AM 17.1875
87 3CV2 COA 18.75
88 6G3R ADP 19.7917
89 1GEG GLC 20.3125
90 1DCP HBI 34.6154
Pocket No.: 4; Query (leader) PDB : 1AOE; Ligand: GW3; Similar sites found with APoc: 90
This union binding pocket(no: 4) in the query (biounit: 1aoe.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 6CED EYA None
2 3QDW A2G None
3 3LST SAH 1.04167
4 1JJV ATP 1.5625
5 3ITJ CIT 2.08333
6 2WOE AR6 2.08333
7 4WCX MET 2.08333
8 5W75 SUC 2.60417
9 4ONQ SFG 2.60417
10 5W75 GDP 2.60417
11 5XHA FRU 3.125
12 1V0O INR 3.125
13 5TSH ANP 3.125
14 4OUC 5ID 3.125
15 4PTN GXV 3.64583
16 5HV7 RBL 3.64583
17 3TTZ 07N 3.64583
18 1LL2 UPG 3.64583
19 1ON3 DXX 3.64583
20 5LX6 78P 3.66492
21 4UEC MGT 3.80435
22 3FHR P4O 4.16667
23 3LGS ADE 4.16667
24 1G5N UAP SGN IDS SGN 4.16667
25 1B4N GUA 4.16667
26 5N5D SAM 4.42478
27 5CEO 50D 4.6875
28 5Y0N ATP 4.6875
29 4R57 ACO 5.11364
30 3GFS FMN 5.17241
31 2QS8 MET 5.20833
32 1PFK ADP 5.20833
33 3NOJ PYR 5.20833
34 5GLN XYP XYP XYP 5.20833
35 6BK3 UDP 5.20833
36 4Q0A 4OA 5.20833
37 4CQM NAP 5.20833
38 4NKW PLO 5.20833
39 4RT1 C2E 5.35714
40 1GPM AMP 5.72917
41 1KYZ SAH 5.72917
42 3H4T UDP 5.72917
43 3I53 SAH 6.0241
44 3HBF UDP 6.25
45 5W7Q GDP 6.25
46 2EG5 SAH 6.25
47 3PLS ANP 6.77083
48 2OBM ADP 6.77083
49 3B8I OXL 6.77083
50 4FCW ADP 6.77083
51 4BFM ANP 6.77083
52 3M2W L8I 7.29167
53 1KJ8 GAR 7.29167
54 1P4V GLY 7.29167
55 1MID LAP 7.69231
56 3ALN ANP 7.8125
57 4B5W PYR 7.8125
58 2W5P CL8 7.8125
59 3V8S 0HD 7.8125
60 3GWZ SAH 7.8125
61 1WDK NAD 7.8125
62 1DKF OLA 8.33333
63 3VSV XYP 8.33333
64 1VKF CIT 8.51064
65 3KP6 SAL 8.60927
66 3OF1 CMP 8.85417
67 1Q19 SSC 8.85417
68 5CX6 CDP 8.85417
69 5ZW3 SAH 8.85417
70 3DBX PLM 9.09091
71 5OCQ CIT 9.375
72 2RIO ADP 9.375
73 5G48 1FL 9.89583
74 6F5Z SAH 9.89583
75 2YVJ NAI 9.89583
76 1PHP ADP 9.89583
77 4X9D U5P 11.2676
78 2Y65 ADP 11.4583
79 3HGM ATP 11.5646
80 5XLY C2E 12.0301
81 3KYG 5GP 5GP 12.5
82 5KY9 GDP 12.5
83 3LQV ADE 12.8205
84 5W6Y TRP 14.5833
85 3TDC 0EU 14.5833
86 3C0G 3AM 17.1875
87 3CV2 COA 18.75
88 6G3R ADP 19.7917
89 1GEG GLC 20.3125
90 1DCP HBI 34.6154
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