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Receptor
PDB id Resolution Class Description Source Keywords
4H97 2.2 Å EC: 1.5.1.3 CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADP {3-[3-METHOXY-5-(4-METHYLPHENYL)PHENYL]BUT-1-YN-1-YL}-6- M ETHYLPYRIMIDINE-2,4-DIAMINE (UCP111D4M) CANDIDA ALBICANS ANTIFUNGAL AGENTS CANDIDA ALBICANS DRUG DESIGN ENZYME INHFUNGAL PROTEINS TETRAHYDROFOLATE DEHYDROGENASE OXIDOREDUCOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURAL ANALYSIS OF THE ACTIVE SITES OF DIHYDROF REDUCTASE FROM TWO SPECIES OF CANDIDA UNCOVERS LIGAND-INDUCED CONFORMATIONAL CHANGES SHARED AMONG BIOORG.MED.CHEM.LETT. V. 23 1279 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP B:201;
A:201;
Valid;
Valid;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
53S B:202;
A:202;
Valid;
Valid;
none;
none;
ic50 = 22 nM
372.463 C23 H24 N4 O Cc1cc...
GOL B:203;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4H97 ic50 = 22 nM 53S C23 H24 N4 O Cc1ccc(cc1....
2 3EEL ic50 = 0.55 nM 53T C24 H26 N4 O Cc1cc(cc(c....
Polypharmacology
Similar Ligands
Ligand no: 1; 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
Ligand no: 2; Ligand: 53S; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 53S 1 1
2 53R 0.802817 1
3 53T 0.774648 1
4 52V 0.658228 1
5 53V 0.658228 1
6 06U 0.546512 0.916667
7 06W 0.546512 0.916667
8 18H 0.494118 1
9 11F 0.471264 1
10 18G 0.438202 0.977778
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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