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Receptor
PDB id Resolution Class Description Source Keywords
2A86 1.85 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF A PANTOTHENATE SYNTHETASE COMPLEXED WIT BETA-ALANINE MYCOBACTERIUM TUBERCULOSIS PROTEIN-SUBSTRATE COMPLEX STRUCTURAL GENOMICS PSI PROTEINSTRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBLIGASE
Ref.: CRYSTAL STRUCTURE OF THE PANTOTHENATE SYNTHETASE FR MYCOBACTERIUM TUBERCULOSIS, SNAPSHOTS OF THE ENZYME ACTION. BIOCHEMISTRY V. 45 1554 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMP A:1001;
B:1002;
Valid;
Valid;
none;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc(...
BAL A:2001;
A:2002;
Valid;
Valid;
none;
none;
submit data
89.093 C3 H7 N O2 C(CN)...
EOH A:4004;
A:4005;
B:4001;
B:4002;
B:4003;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
46.068 C2 H6 O CCO
GOL A:3002;
A:3003;
A:3004;
A:3006;
B:3001;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:5001;
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
3COW 1.8 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE SYNTHETASE AT 1.8 ANG RESOLUTION- IN COMPLEX WITH SULPHONAMI NHIBITOR 2 MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE BIOSYNTHESIS ENZYMLIGASE INHIBITORS DRUG DESIGN ATP-BINDING MAGNESIUM MEBINDING NUCLEOTIDE-BINDING
Ref.: INHIBITION OF MYCOBACTERIUM TUBERCULOSIS PANTOTHENA SYNTHETASE BY ANALOGUES OF THE REACTION INTERMEDIAT CHEMBIOCHEM V. 9 2606 2008
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IVG Kd = 50 uM FG5 C20 H18 N2 O6 S COc1ccc2c(....
2 2A84 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1N2O - BAL C3 H7 N O2 C(CN)C(=O)....
4 1N2E - PAF C6 H11 O4 CC(C)(CO)[....
5 3IMC Kd = 1100 uM BZ3 C9 H9 N O COc1ccc2c(....
6 4G5Y Kd = 1.69 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
7 3IOD Kd = 80 uM A6D C17 H18 N6 O5 S2 c1cc(cc(c1....
8 3COY Kd = 0.96 uM 53H C16 H25 N7 O7 S CC(C)(C)[C....
9 3IUB Kd = 29 uM FG2 C16 H15 N3 O4 S Cc1ccc(nc1....
10 3LE8 Kd = 860 nM 2B5 C21 H18 N2 O5 COc1ccc2c(....
11 3ISJ Kd = 210 uM A8D C11 H12 N2 O4 S COc1ccc2c(....
12 2A86 - BAL C3 H7 N O2 C(CN)C(=O)....
13 3IOE Kd = 540 uM A7D C14 H21 N5 O5 S c1nc(c2c(n....
14 4G5F Kd = 0.88 mM 15N C9 H8 O4 c1ccc2c(c1....
15 4EFK Kd = 3.18 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
16 1N2B - PAF C6 H11 O4 CC(C)(CO)[....
17 1N2G - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4DDH Kd = 0.48 mM MS0 C11 H10 O4 COc1ccc2c(....
19 3COZ Kd = 2.7 uM 54H C15 H23 N7 O7 S CC(C)[C@H]....
20 1N2H - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
21 3COW Kd = 0.125 uM 52H C16 H24 N6 O8 S CC(C)(C)[C....
22 3IOC Kd = 210 uM A5D C17 H19 N5 O3 S2 c1ccc(cc1)....
23 3IVC Kd = 76 uM FG4 C21 H17 N O6 COc1ccc2c(....
24 4EF6 Kd = 1.18 mM I2E C10 H10 O4 c1cc2c(cc1....
25 4DDK Kd = 5.13 mM 0HN C8 H6 O4 c1cc2c(cc1....
26 3IMG - BZ3 C9 H9 N O COc1ccc2c(....
27 4FZJ Kd = 0.74 mM 0W1 C8 H8 N2 O2 S Cc1c2cc(sc....
28 1N2I - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
29 3IUE Kd = 1.5 uM FG3 C18 H17 N3 O6 S Cc1ccc(nc1....
30 3IVX Kd = 1.8 uM FG6 C20 H16 N2 O7 S COc1ccc2c(....
31 2A7X - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 4DE5 Kd = 0.67 mM 0JD C9 H8 O4 c1ccc2c(c1....
33 1N2J - PAF C6 H11 O4 CC(C)(CO)[....
34 3IME Kd = 1000 uM BZ2 C9 H6 O3 c1ccc2c(c1....
35 4DDM Kd = 3.48 mM 0HO C7 H4 N2 O2 S c1cc2c(cc1....
36 3IOB Kd = 380 uM A4D C10 H13 N5 O3 S c1nc(c2c(n....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IVG Kd = 50 uM FG5 C20 H18 N2 O6 S COc1ccc2c(....
2 2A84 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1N2O - BAL C3 H7 N O2 C(CN)C(=O)....
4 1N2E - PAF C6 H11 O4 CC(C)(CO)[....
5 3IMC Kd = 1100 uM BZ3 C9 H9 N O COc1ccc2c(....
6 4G5Y Kd = 1.69 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
7 3IOD Kd = 80 uM A6D C17 H18 N6 O5 S2 c1cc(cc(c1....
8 3COY Kd = 0.96 uM 53H C16 H25 N7 O7 S CC(C)(C)[C....
9 3IUB Kd = 29 uM FG2 C16 H15 N3 O4 S Cc1ccc(nc1....
10 3LE8 Kd = 860 nM 2B5 C21 H18 N2 O5 COc1ccc2c(....
11 3ISJ Kd = 210 uM A8D C11 H12 N2 O4 S COc1ccc2c(....
12 2A86 - BAL C3 H7 N O2 C(CN)C(=O)....
13 3IOE Kd = 540 uM A7D C14 H21 N5 O5 S c1nc(c2c(n....
14 4G5F Kd = 0.88 mM 15N C9 H8 O4 c1ccc2c(c1....
15 4EFK Kd = 3.18 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
16 1N2B - PAF C6 H11 O4 CC(C)(CO)[....
17 1N2G - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4DDH Kd = 0.48 mM MS0 C11 H10 O4 COc1ccc2c(....
19 3COZ Kd = 2.7 uM 54H C15 H23 N7 O7 S CC(C)[C@H]....
20 1N2H - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
21 3COW Kd = 0.125 uM 52H C16 H24 N6 O8 S CC(C)(C)[C....
22 3IOC Kd = 210 uM A5D C17 H19 N5 O3 S2 c1ccc(cc1)....
23 3IVC Kd = 76 uM FG4 C21 H17 N O6 COc1ccc2c(....
24 4EF6 Kd = 1.18 mM I2E C10 H10 O4 c1cc2c(cc1....
25 4DDK Kd = 5.13 mM 0HN C8 H6 O4 c1cc2c(cc1....
26 3IMG - BZ3 C9 H9 N O COc1ccc2c(....
27 4FZJ Kd = 0.74 mM 0W1 C8 H8 N2 O2 S Cc1c2cc(sc....
28 1N2I - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
29 3IUE Kd = 1.5 uM FG3 C18 H17 N3 O6 S Cc1ccc(nc1....
30 3IVX Kd = 1.8 uM FG6 C20 H16 N2 O7 S COc1ccc2c(....
31 2A7X - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 4DE5 Kd = 0.67 mM 0JD C9 H8 O4 c1ccc2c(c1....
33 1N2J - PAF C6 H11 O4 CC(C)(CO)[....
34 3IME Kd = 1000 uM BZ2 C9 H6 O3 c1ccc2c(c1....
35 4DDM Kd = 3.48 mM 0HO C7 H4 N2 O2 S c1cc2c(cc1....
36 3IOB Kd = 380 uM A4D C10 H13 N5 O3 S c1nc(c2c(n....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IVG Kd = 50 uM FG5 C20 H18 N2 O6 S COc1ccc2c(....
2 2A84 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1N2O - BAL C3 H7 N O2 C(CN)C(=O)....
4 1N2E - PAF C6 H11 O4 CC(C)(CO)[....
5 3IMC Kd = 1100 uM BZ3 C9 H9 N O COc1ccc2c(....
6 4G5Y Kd = 1.69 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
7 3IOD Kd = 80 uM A6D C17 H18 N6 O5 S2 c1cc(cc(c1....
8 3COY Kd = 0.96 uM 53H C16 H25 N7 O7 S CC(C)(C)[C....
9 3IUB Kd = 29 uM FG2 C16 H15 N3 O4 S Cc1ccc(nc1....
10 3LE8 Kd = 860 nM 2B5 C21 H18 N2 O5 COc1ccc2c(....
11 3ISJ Kd = 210 uM A8D C11 H12 N2 O4 S COc1ccc2c(....
12 2A86 - BAL C3 H7 N O2 C(CN)C(=O)....
13 3IOE Kd = 540 uM A7D C14 H21 N5 O5 S c1nc(c2c(n....
14 4G5F Kd = 0.88 mM 15N C9 H8 O4 c1ccc2c(c1....
15 4EFK Kd = 3.18 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
16 1N2B - PAF C6 H11 O4 CC(C)(CO)[....
17 1N2G - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4DDH Kd = 0.48 mM MS0 C11 H10 O4 COc1ccc2c(....
19 3COZ Kd = 2.7 uM 54H C15 H23 N7 O7 S CC(C)[C@H]....
20 1N2H - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
21 3COW Kd = 0.125 uM 52H C16 H24 N6 O8 S CC(C)(C)[C....
22 3IOC Kd = 210 uM A5D C17 H19 N5 O3 S2 c1ccc(cc1)....
23 3IVC Kd = 76 uM FG4 C21 H17 N O6 COc1ccc2c(....
24 4EF6 Kd = 1.18 mM I2E C10 H10 O4 c1cc2c(cc1....
25 4DDK Kd = 5.13 mM 0HN C8 H6 O4 c1cc2c(cc1....
26 3IMG - BZ3 C9 H9 N O COc1ccc2c(....
27 4FZJ Kd = 0.74 mM 0W1 C8 H8 N2 O2 S Cc1c2cc(sc....
28 1N2I - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
29 3IUE Kd = 1.5 uM FG3 C18 H17 N3 O6 S Cc1ccc(nc1....
30 3IVX Kd = 1.8 uM FG6 C20 H16 N2 O7 S COc1ccc2c(....
31 2A7X - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 4DE5 Kd = 0.67 mM 0JD C9 H8 O4 c1ccc2c(c1....
33 1N2J - PAF C6 H11 O4 CC(C)(CO)[....
34 3IME Kd = 1000 uM BZ2 C9 H6 O3 c1ccc2c(c1....
35 4DDM Kd = 3.48 mM 0HO C7 H4 N2 O2 S c1cc2c(cc1....
36 3IOB Kd = 380 uM A4D C10 H13 N5 O3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AMP; Similar ligands found: 395
No: Ligand ECFP6 Tc MDL keys Tc
1 A 1 1
2 AMP 1 1
3 A2D 0.833333 0.943662
4 ABM 0.833333 0.943662
5 ADP 0.823529 0.971429
6 A12 0.808824 0.931507
7 AP2 0.808824 0.931507
8 BA3 0.808824 0.943662
9 SRA 0.80303 0.944444
10 AP5 0.797101 0.943662
11 B4P 0.797101 0.943662
12 HEJ 0.788732 0.971429
13 ATP 0.788732 0.971429
14 AT4 0.785714 0.931507
15 AN2 0.785714 0.957747
16 5FA 0.777778 0.971429
17 AQP 0.777778 0.971429
18 APC 0.777778 0.931507
19 CA0 0.774648 0.917808
20 M33 0.774648 0.930556
21 AU1 0.774648 0.944444
22 ADX 0.774648 0.848101
23 ACP 0.763889 0.944444
24 50T 0.763889 0.957747
25 25A 0.75641 0.971429
26 AR6 0.753425 0.943662
27 PRX 0.753425 0.917808
28 APR 0.753425 0.943662
29 ACQ 0.746667 0.944444
30 T99 0.746667 0.931507
31 TAT 0.746667 0.931507
32 SAP 0.743243 0.918919
33 AD9 0.743243 0.944444
34 AGS 0.743243 0.918919
35 RBY 0.743243 0.905405
36 ADV 0.743243 0.905405
37 ANP 0.723684 0.944444
38 ADP PO3 0.72 0.942857
39 6YZ 0.717949 0.944444
40 5AL 0.714286 0.930556
41 SON 0.712329 0.931507
42 LMS 0.710145 0.825
43 RAB 0.709677 0.842857
44 XYA 0.709677 0.842857
45 ADN 0.709677 0.842857
46 ATF 0.705128 0.931507
47 GAP 0.701299 0.891892
48 A22 0.7 0.957747
49 SRP 0.696203 0.905405
50 7D5 0.691176 0.902778
51 A3P 0.684932 0.971014
52 A2P 0.684932 0.956522
53 ADP ALF 0.683544 0.868421
54 ALF ADP 0.683544 0.868421
55 ADQ 0.682927 0.917808
56 MAP 0.679012 0.918919
57 ADP VO4 0.675 0.930556
58 VO4 ADP 0.675 0.930556
59 OOB 0.670732 0.930556
60 9ZA 0.670732 0.906667
61 8QN 0.670732 0.930556
62 5SV 0.670732 0.87013
63 9ZD 0.670732 0.906667
64 PTJ 0.670588 0.894737
65 AOC 0.666667 0.84507
66 PAJ 0.662651 0.858974
67 4AD 0.662651 0.893333
68 A3R 0.662651 0.881579
69 A1R 0.662651 0.881579
70 AMO 0.662651 0.905405
71 5N5 0.661538 0.816901
72 DAL AMP 0.658537 0.90411
73 IMO 0.657534 0.928571
74 AHX 0.654762 0.87013
75 00A 0.654762 0.881579
76 DLL 0.654762 0.930556
77 5AS 0.653333 0.776471
78 A4D 0.651515 0.816901
79 5CD 0.651515 0.828571
80 9X8 0.647059 0.893333
81 OAD 0.647059 0.917808
82 3UK 0.647059 0.917808
83 ADP BMA 0.647059 0.891892
84 25L 0.643678 0.957747
85 PR8 0.639535 0.848101
86 WAQ 0.639535 0.881579
87 LAD 0.639535 0.858974
88 B5V 0.639535 0.905405
89 DTA 0.637681 0.808219
90 V3L 0.6375 0.971429
91 3DH 0.633803 0.794521
92 BIS 0.632184 0.906667
93 ME8 0.632184 0.8375
94 3OD 0.632184 0.917808
95 FYA 0.632184 0.930556
96 NB8 0.632184 0.87013
97 1ZZ 0.632184 0.8375
98 TXA 0.632184 0.905405
99 MTA 0.628571 0.794521
100 3AM 0.625 0.956522
101 EP4 0.623188 0.773333
102 A A 0.62069 0.971429
103 9SN 0.617977 0.87013
104 M2T 0.614286 0.753247
105 JB6 0.613636 0.881579
106 YAP 0.611111 0.893333
107 B5Y 0.611111 0.893333
108 FA5 0.611111 0.905405
109 B5M 0.611111 0.893333
110 MYR AMP 0.606742 0.814815
111 G5A 0.604938 0.776471
112 XAH 0.604396 0.8375
113 4UV 0.597826 0.893333
114 71V 0.597403 0.906667
115 ATP A A A 0.593407 0.929577
116 PAP 0.592593 0.957143
117 G3A 0.591398 0.894737
118 2AM 0.589041 0.942857
119 5X8 0.5875 0.783784
120 6RE 0.586667 0.779221
121 6C6 0.585366 0.905405
122 AFH 0.585106 0.858974
123 4UU 0.585106 0.893333
124 G5P 0.585106 0.894737
125 GA7 0.585106 0.905405
126 7D3 0.584416 0.878378
127 A5A 0.583333 0.804878
128 TSB 0.581395 0.795181
129 AMP DBH 0.580645 0.891892
130 TYR AMP 0.580645 0.868421
131 2A5 0.580247 0.891892
132 DQV 0.578947 0.930556
133 DSH 0.578947 0.74359
134 GTA 0.578947 0.860759
135 TAD 0.578947 0.858974
136 6IA 0.578313 0.858974
137 SSA 0.576471 0.776471
138 AMZ 0.575342 0.888889
139 C2R 0.575342 0.876712
140 PGS 0.575 0.857143
141 7D4 0.575 0.878378
142 ZAS 0.573333 0.786667
143 ATR 0.573171 0.942857
144 LAQ 0.572917 0.8375
145 AAM 0.571429 1
146 J7C 0.571429 0.789474
147 A3N 0.571429 0.783784
148 PPS 0.571429 0.848101
149 AIR 0.571429 0.927536
150 52H 0.569767 0.776471
151 54H 0.569767 0.785714
152 VMS 0.569767 0.785714
153 AR6 AR6 0.568421 0.916667
154 ARG AMP 0.568421 0.82716
155 7MD 0.568421 0.8375
156 YLP 0.56701 0.817073
157 48N 0.56701 0.87013
158 OVE 0.565789 0.90411
159 UPA 0.565657 0.881579
160 2SA 0.564706 0.905405
161 S4M 0.564103 0.682353
162 5CA 0.563218 0.776471
163 53H 0.563218 0.776471
164 8X1 0.563218 0.75
165 UP5 0.561224 0.893333
166 NAI 0.561224 0.881579
167 6V0 0.561224 0.87013
168 NAX 0.561224 0.848101
169 4UW 0.561224 0.858974
170 DND 0.561224 0.905405
171 TXD 0.561224 0.881579
172 NXX 0.561224 0.905405
173 NIA 0.56 0.820513
174 D5M 0.558442 0.902778
175 DA 0.558442 0.902778
176 MAO 0.556962 0.777778
177 AHZ 0.556701 0.814815
178 OMR 0.555556 0.82716
179 ITT 0.555556 0.915493
180 TYM 0.555556 0.905405
181 TXE 0.555556 0.881579
182 5AD 0.552239 0.768116
183 A2R 0.551724 0.957747
184 LPA AMP 0.55102 0.814815
185 DSZ 0.550562 0.776471
186 NSS 0.550562 0.776471
187 LSS 0.550562 0.758621
188 AP0 0.55 0.87013
189 YLC 0.55 0.8375
190 4TC 0.55 0.87013
191 YLB 0.55 0.817073
192 P5A 0.549451 0.741573
193 139 0.54902 0.848101
194 A4P 0.544554 0.819277
195 NVA LMS 0.544444 0.75
196 GJV 0.544304 0.769231
197 7D7 0.544118 0.763889
198 9K8 0.543478 0.711111
199 A7D 0.54321 0.797297
200 AF3 ADP 3PG 0.54 0.835443
201 6K6 0.539326 0.957143
202 IOT 0.539216 0.829268
203 A3G 0.538462 0.797297
204 LEU LMS 0.538462 0.75
205 A5D 0.535714 0.808219
206 7MC 0.534653 0.817073
207 T5A 0.533981 0.817073
208 ADJ 0.533981 0.82716
209 YLA 0.533981 0.817073
210 GSU 0.532609 0.776471
211 KAA 0.532609 0.75
212 7RA 0.531646 0.985507
213 SFG 0.53012 0.77027
214 SAH 0.529412 0.763158
215 HFD 0.529412 0.918919
216 AYB 0.528846 0.807229
217 CNA 0.528846 0.905405
218 N6P 0.527473 0.942029
219 8BR 0.525 0.931507
220 F2R 0.52381 0.839506
221 80F 0.523364 0.817073
222 Y3J 0.521127 0.746479
223 YSA 0.520833 0.776471
224 7RP 0.518987 0.955882
225 BTX 0.518868 0.839506
226 NAD 0.518868 0.930556
227 COD 0.518868 0.788235
228 G A A A 0.518868 0.87013
229 MHZ 0.518072 0.714286
230 SA8 0.517647 0.725
231 6AD 0.517241 0.883117
232 DZD 0.514019 0.858974
233 BT5 0.514019 0.829268
234 RMB 0.5125 0.898551
235 SAI 0.511628 0.753247
236 AV2 0.511364 0.890411
237 8PZ 0.510417 0.776471
238 A3D 0.509259 0.917808
239 A3S 0.506024 0.808219
240 3AT 0.505747 0.943662
241 SAM 0.505747 0.707317
242 SMM 0.505618 0.702381
243 NA7 0.505376 0.931507
244 4TA 0.504673 0.804878
245 AMP NAD 0.504673 0.90411
246 EEM 0.5 0.707317
247 G 0.5 0.905405
248 NEC 0.5 0.743243
249 5GP 0.5 0.905405
250 AAT 0.5 0.725
251 YLY 0.495495 0.807229
252 M24 0.495495 0.848101
253 7C5 0.494949 0.815789
254 DAT 0.494118 0.878378
255 A3T 0.494118 0.819444
256 P2P 0.493827 0.928571
257 FAI 0.493827 0.888889
258 1RB 0.493671 0.911765
259 NAE 0.491071 0.893333
260 U A 0.490909 0.906667
261 NAJ PZO 0.490909 0.846154
262 A G 0.490741 0.881579
263 TM1 0.489583 0.771084
264 A A A 0.489362 0.90411
265 A6D 0.489362 0.740741
266 PO4 PO4 A A A A PO4 0.489362 0.901408
267 S7M 0.488889 0.707317
268 DTP 0.488636 0.878378
269 RBZ 0.4875 0.873239
270 101 0.4875 0.902778
271 EAD 0.486957 0.848101
272 NAQ 0.486726 0.87013
273 U A G G 0.486239 0.881579
274 4YB 0.485149 0.758621
275 NDE 0.483051 0.931507
276 ZID 0.482456 0.917808
277 N0B 0.482456 0.817073
278 WSA 0.480769 0.785714
279 RGT 0.479592 0.931507
280 ARU 0.478723 0.835443
281 GGZ 0.478261 0.8
282 JLN 0.47561 0.863014
283 ANZ 0.475248 0.820513
284 QQY 0.475 0.837838
285 ACK 0.475 0.885714
286 NAJ PYZ 0.473684 0.804878
287 S8M 0.473118 0.779221
288 GEK 0.473118 0.734177
289 AVV 0.473118 0.87013
290 3AD 0.472973 0.828571
291 A U 0.471698 0.868421
292 P1H 0.470588 0.82716
293 0UM 0.468085 0.716049
294 RVP 0.467532 0.847222
295 649 0.466667 0.741573
296 Z5A 0.465517 0.776471
297 PMO 0.464286 0.873239
298 SXZ 0.463918 0.707317
299 62X 0.463158 0.682353
300 QQX 0.4625 0.826667
301 8Q2 0.462264 0.75
302 2VA 0.45977 0.797297
303 IMP 0.458824 0.90411
304 K15 0.458333 0.698795
305 CC5 0.458333 0.84058
306 AS 0.457831 0.855263
307 DDS 0.455556 0.851351
308 V1N 0.455446 0.943662
309 NJP 0.454545 0.918919
310 7DD 0.453488 0.957143
311 93A 0.453488 0.804878
312 G7M 0.453488 0.87013
313 3L1 0.453333 0.77027
314 3D1 0.453333 0.77027
315 EO7 0.452381 0.785714
316 NDC 0.45082 0.87013
317 FB0 0.45082 0.781609
318 0WD 0.45045 0.894737
319 NVA 2AD 0.449438 0.75641
320 26A 0.447368 0.76
321 2FA 0.447368 0.810811
322 2BA 0.447059 0.914286
323 CMP 0.447059 0.927536
324 D3Y 0.446809 0.786667
325 KB1 0.444444 0.716049
326 APU 0.444444 0.893333
327 VRT 0.444444 0.766234
328 SO8 0.444444 0.786667
329 FDA 0.443548 0.809524
330 PUA 0.443478 0.858974
331 ODP 0.441441 0.883117
332 6FA 0.44 0.817073
333 103 0.439024 0.861111
334 RP1 0.439024 0.864865
335 SP1 0.439024 0.864865
336 3NZ 0.438776 0.779221
337 A C A C 0.438596 0.846154
338 7DT 0.438202 0.957143
339 NDP 0.436364 0.894737
340 NPW 0.436364 0.860759
341 MTP 0.434211 0.727273
342 FAS 0.433071 0.82716
343 SFD 0.433071 0.712766
344 FAD 0.433071 0.82716
345 IRN 0.432432 0.867647
346 ZZB 0.432432 0.792683
347 TXP 0.432432 0.894737
348 NZQ 0.432432 0.883117
349 62F 0.430769 0.8375
350 FNK 0.430769 0.781609
351 128 0.429907 0.752941
352 1DA 0.428571 0.842857
353 6MD 0.428571 0.805556
354 PAX 0.428571 0.82716
355 SLU 0.426087 0.767442
356 XNP 0.424779 0.848101
357 12D 0.424528 0.761905
358 5F1 0.423077 0.72973
359 ETB 0.422414 0.809524
360 DCA 0.422414 0.8
361 F0P 0.422018 0.725
362 WMP 0.421053 0.864865
363 GUO 0.421053 0.864865
364 FAY 0.416667 0.8375
365 38Y 0.415929 0.804878
366 5J9 0.415842 0.728395
367 COA 0.415254 0.8
368 0T1 0.415254 0.8
369 KH3 0.415094 0.690476
370 U A C C 0.413793 0.857143
371 N01 0.413793 0.90411
372 FMP 0.413793 0.871429
373 RFL 0.413534 0.797619
374 NMN AMP PO4 0.412281 0.868421
375 GP2 0.408602 0.858974
376 GDP 0.408602 0.893333
377 NAP 0.408333 0.944444
378 NOC 0.407895 0.760563
379 2ER 0.405941 0.831169
380 1PR 0.405941 0.820513
381 P5F 0.405797 0.8
382 CAO 0.404959 0.772727
383 TAP 0.404959 0.906667
384 30N 0.404959 0.731183
385 COS 0.404959 0.781609
386 AMX 0.404959 0.809524
387 XMP 0.402299 0.891892
388 G2P 0.402062 0.858974
389 APC G U 0.401709 0.833333
390 U A A U 0.401639 0.906667
391 CMX 0.401639 0.8
392 NA0 0.401639 0.931507
393 SCO 0.401639 0.8
394 9JJ 0.40146 0.8375
395 F2N 0.4 0.790698
Ligand no: 2; Ligand: BAL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 BAL 1 1
2 ABU 0.631579 0.833333
3 GLY 0.5625 0.708333
4 3OH 0.5 0.6
5 ACA 0.5 0.769231
6 011 0.48 0.740741
7 SLP 0.473684 0.625
8 8AC 0.461538 0.740741
9 HOZ 0.423077 0.714286
10 URP 0.4 0.647059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3COW; Ligand: 52H; Similar sites found with APoc: 229
This union binding pocket(no: 1) in the query (biounit: 3cow.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 3G4Q MCH None
3 5MWE TCE None
4 2WOR 2AN None
5 1QXA GLY GLY GLY None
6 1RV1 IMZ None
7 3A6T 8OG None
8 4RRG A3T None
9 1UO4 PIH None
10 4K37 SAM None
11 3OJO NAD 1.3289
12 3HQP FDP 1.3289
13 3HQP OXL 1.3289
14 3B8I OXL 1.39373
15 3ZUY TCH 1.66113
16 1J6W MET 1.71429
17 4U60 SIA 1.78571
18 4U60 SIA GAL NGA 1.78571
19 2B7N NTM 1.8315
20 3ZIU LSS 1.99336
21 5OLK DTP 1.99336
22 6FBA D48 1.99336
23 1RYD GLC 1.99336
24 4MRP GSH 1.99336
25 4RF7 ARG 1.99336
26 5L2R MLA 1.99336
27 2RIF AMP 2.12766
28 3O0W MAN MAN MAN GLC 2.1978
29 2PID YSA 2.24719
30 5IUY BOG 2.32558
31 1GPM AMP 2.32558
32 5N5U AMP 2.32558
33 2J0W ASP 2.32558
34 4V3C C 2.32558
35 5HR5 FLC 2.32558
36 5EKO N17 2.32558
37 1PFY MSP 2.32558
38 6M7X JD7 2.32558
39 3FXU TSU 2.32558
40 5LLT DND 2.34742
41 6BMM OLB 2.38908
42 5O22 C3R 2.42215
43 5XJ7 87O 2.48756
44 1CBK ROI 2.5
45 3U3Z SEP GLN GLU PTR 2.51256
46 5WBF LAC 2.59259
47 3KMR EQN 2.63158
48 1JIL 485 2.65781
49 5C9P FUC 2.65781
50 5DZT AMP 2.65781
51 2CIX CEJ 2.67559
52 2VT3 ATP 2.7907
53 3T03 3T0 2.8169
54 1JGS SAL 2.89855
55 2VWA PTY 2.9703
56 4Q0A 4OA 2.98013
57 5DK4 ATP 2.99003
58 5DK4 5BX 2.99003
59 5VRH OLB 2.99003
60 2CYB TYR 2.99003
61 3RS8 ALA TRP LEU PHE GLU ALA 2.99003
62 5A6B OAN 2.99003
63 1SBR VIB 3
64 1FWM CB3 3.0303
65 2AJH MET 3.06122
66 6CB2 OLC 3.07167
67 3OII SAH 3.16206
68 4MAF ADX 3.21782
69 4UYF 73B 3.24675
70 1YUM NCN 3.30579
71 3C8Z 5CA 3.32226
72 1JZS MRC 3.32226
73 2VAR AMP 3.32226
74 2X0K PPV 3.32226
75 2V0C LEU LMS 3.32226
76 6BK3 UDP 3.32226
77 5WGQ EST 3.44828
78 5DXG EST 3.44828
79 5DX3 EST 3.44828
80 1XZ3 ICF 3.44828
81 2QA8 GEN 3.48837
82 4MGA 27L 3.52941
83 4MGB XDH 3.52941
84 4MG7 27H 3.52941
85 4TV1 36M 3.58566
86 3VX3 ADP 3.62903
87 5AHO TLA 3.65448
88 5IM3 DTP 3.65448
89 3NMV PYV 3.65448
90 1UP7 NAD 3.65448
91 5AZC PGT 3.66667
92 1LNX URI 3.7037
93 1USF NAP 3.93258
94 1KQN NAD 3.94265
95 5UC9 MYR 3.9823
96 5ZDK ATP 3.98671
97 1J09 GLU 3.98671
98 1J09 ATP 3.98671
99 2G36 TRP 3.98671
100 2BHW NEX 3.98671
101 6EGU 43Y 3.98671
102 1CT9 AMP 3.98671
103 5OVV ACE ILE GLU SER THR GLU ILE 4.06504
104 1O6B ADP 4.14201
105 4JAL SAH 4.19162
106 1R6N 434 4.2654
107 3O01 DXC 4.31894
108 3R9V DXC 4.31894
109 1W7J ADP BEF 4.31894
110 5TVI MYR 4.34783
111 1WB4 SXX 4.3771
112 4IRP UDP 4.38247
113 1LVW TYD 4.40678
114 3W68 PBU 4.51128
115 5IGL BMF 4.51613
116 1R6U TYM 4.65116
117 1R6T TYM 4.65116
118 2UXR ICT 4.65116
119 1QH9 LAC 4.74138
120 1F9A ATP 4.7619
121 1YYE 196 4.85075
122 4J75 TYM 4.88998
123 6BHQ NAG NAG FUL BMA MAN MAN NAG GAL 4.91071
124 5Y0N ATP 4.98339
125 5LX9 OLB 4.98339
126 5JBE MAL 4.98339
127 4LBP 1WG 5
128 1NBU PH2 5.04202
129 1K4M NAD 5.16432
130 4URX FK1 5.31561
131 1RZM E4P 5.32544
132 4K7O EKZ 5.35714
133 1U3R 338 5.39419
134 4J26 EST 5.41667
135 4J24 EST 5.41667
136 5CXI 5TW 5.41872
137 3WB0 FEG 5.42169
138 5ML0 P2L 5.45455
139 2J7T 274 5.62914
140 2JGV ADP 5.64784
141 3L1N PLM 5.6701
142 1R4W GSH 5.75221
143 2QTR NXX 5.82011
144 5MTE BB2 5.83942
145 1PVC ILE SER GLU VAL 5.88235
146 1P4A PCP 5.96491
147 3AFH GSU 5.98007
148 4CU1 71S 5.98007
149 1YID ATP 5.98291
150 5A9A UTP 6.17284
151 2W3L DRO 6.25
152 1OBD AMP 6.31229
153 1S9D AFB 6.40394
154 4EKQ NPO 6.41711
155 2BTO GTP 6.48148
156 4UEC MGT 6.52174
157 5ABU GTG 6.52174
158 6BVJ EAS 6.58683
159 6BVL EBY 6.58683
160 6BVI EC4 6.58683
161 5Y0Q APC 6.64452
162 3K9W ADE 6.95187
163 3K9W 4PS 6.95187
164 2X1L ADN 6.97674
165 5TVM PUT 7.05882
166 3ND6 ATP 7.30897
167 1HFE CYS 7.31707
168 1L6O SER LEU LYS LEU MET THR THR VAL 7.36842
169 2VB6 ADP BEF 7.38255
170 6CHP F0Y 7.45342
171 3RK0 AMP 7.59494
172 2BMB PMM 7.6412
173 3RMK BML 7.6412
174 2G50 ALA 7.6412
175 3GXO MQA 7.6412
176 2H29 DND 7.93651
177 4B9E FAH 7.97342
178 5I34 GDP 7.97342
179 6BJO DUY 8
180 1DTL BEP 8.07453
181 6CED EYA 8.41121
182 3FGZ BEF 8.59375
183 1V47 ADX 8.63787
184 6FBZ MGP 8.64198
185 1KZL CRM 8.65385
186 1MID LAP 8.79121
187 5C1M OLC 8.8
188 5BXV MGP 9.09091
189 4QTU SAM 9.13461
190 3N1S 5GP 9.2437
191 5X3D 7XL 9.375
192 5M37 9SZ 9.56522
193 3KFL ME8 9.63455
194 5V49 8WA 9.63455
195 4CNE SAH 9.73783
196 1KK8 BEF ADP 9.74026
197 1XVB BHL 9.96678
198 1XVB BHL BHL 9.96678
199 1XVB 3BR 9.96678
200 4NDO ATP 10
201 5AHW CMP 10.2041
202 1T0S BML 10.299
203 5CX6 CDP 10.299
204 5XET ME8 10.299
205 4UBS DIF 10.9635
206 2D5X L35 11.3475
207 5MLJ 9ST 11.6071
208 3VV5 SLZ 11.9231
209 5ABX MGP 12.1053
210 3GCM 5GP 12.2924
211 4WGF HX2 12.6829
212 3KP6 SAL 13.245
213 2GKS ADP 13.9535
214 5C9J DAO 14.1414
215 3HL4 CDC 14.4068
216 5Y0T TAT 14.6179
217 4NAT 2W5 15
218 4NAT ADP 15
219 5VYQ 0FX 15.6863
220 5LWY OLB 15.8879
221 5Z84 PEK 16.0714
222 5ZCO PEK 16.0714
223 1N1D C2G 17.0543
224 5OCA 9QZ 17.4603
225 3LQV ADE 17.9487
226 2JDU MFU 18.2609
227 3UC5 ATP 22.9299
228 5O0B 9FE 24.6914
229 1RTF BEN 29.4118
Pocket No.: 2; Query (leader) PDB : 3COW; Ligand: 52H; Similar sites found with APoc: 123
This union binding pocket(no: 2) in the query (biounit: 3cow.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 1N8V BDD None
2 4WG0 CHD None
3 5V4R MGT None
4 3TL1 JRO 1.25786
5 1XMY ROL 1.3289
6 1BW9 PPY 1.3289
7 1ZDU P3A 1.63265
8 3E3U NVC 1.66113
9 4COL DTP 1.66113
10 3JRX S1A 1.66113
11 4LHD GLY 1.99336
12 3NB0 G6P 1.99336
13 6AZQ C5J 2.29008
14 3RKR NAP 2.29008
15 1FLJ GSH 2.30769
16 1V8B ADN 2.32558
17 1P7T PYR 2.32558
18 6B21 C9V 2.32558
19 3HYW DCQ 2.32558
20 1D8C GLV 2.32558
21 6F9G PUT 2.32558
22 5N5U 7N8 2.32558
23 4DW4 U5P 2.39521
24 5V3Y 5V8 2.44755
25 5ZKC 3C0 2.65781
26 4ZLA BES 2.65781
27 1RL4 BL5 2.65957
28 4OAR 2S0 2.71318
29 5HCV 60R 2.72374
30 3G5K BB2 2.73224
31 4IF4 BEF 2.88462
32 4I90 CHT 2.99003
33 4LH7 NMN 2.99003
34 5VRH OLC 2.99003
35 3QXY SAM 2.99003
36 5NM7 GLY 3.00752
37 4CFS HQD 3.13589
38 5UC1 486 3.15315
39 2YLN CYS 3.18021
40 5W99 A1V 3.27381
41 5T52 NGA 3.30579
42 5T52 A2G 3.30579
43 2V0C ANZ 3.32226
44 4MN7 SME 3.3557
45 5EZU MYR 3.37079
46 4DM8 REA 3.37079
47 4RHP PEF 3.40426
48 4M8E 29V 3.4632
49 2AF6 BRU 3.48837
50 2QZO KN1 3.48837
51 4J25 OGA 3.49345
52 4JE7 BB2 3.5533
53 2BJ4 OHT 3.57143
54 4E2J MOF 3.6
55 5UFS 1TA 3.62903
56 5U97 PIT 3.65448
57 4O4Z N2O 3.8961
58 4DR9 BB2 4.16667
59 1G27 BB1 4.16667
60 4GQY AMP 4.24242
61 1V2A GTS 4.31894
62 4KWD JF2 4.4586
63 3FAL REA 4.54545
64 1FM9 9CR 4.62185
65 6A5Y 9CR 4.62185
66 5W7B MYR 4.65116
67 3HYK A3P 4.91803
68 1IZC PYR 4.98339
69 3HP9 CF1 4.98339
70 4FF8 14S 4.98339
71 1S17 GNR 5
72 5XNA SHV 5.07246
73 5AGR A52 5.17241
74 4IZY 1J2 5.31561
75 1ZJ6 G3D 5.34759
76 2YJD YJD 5.41667
77 4NBI D3Y 5.4878
78 6BR8 6OU 5.55556
79 3IWK NAD 5.64784
80 4CS9 AMP 5.82011
81 5T46 MGP 5.90909
82 5OCQ CIT 5.96491
83 4V1T ADP 5.98007
84 3N7S 3N7 6.25
85 6FC1 MGP 6.25
86 2CHT TSA 6.29921
87 3G58 988 6.31229
88 1VR0 3SL 6.47773
89 6BVM EBV 6.58683
90 6BVK EAV 6.58683
91 3TDC 0EU 6.64452
92 6BTN E8M 6.64452
93 1EJH M7G 6.84211
94 2OKL BB2 7.02703
95 4YP5 NAP 7.18232
96 3AQT RCO 7.30897
97 6B2M COA 7.30897
98 4UCI ADN 7.30897
99 5WHU SIA GAL GLC 7.38255
100 3HUN ZZ7 8.30565
101 4UUU SAM 8.3871
102 1Z0K GTP 8.69565
103 5C1M CLR 8.8
104 4NFE BEN 8.86076
105 4CP8 MLI 8.9701
106 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 9.13043
107 2P0D I3P 9.30233
108 5CHR 4NC 9.48905
109 5M36 9SZ 9.60699
110 5V49 MET 9.63455
111 2HZL PYR 9.96678
112 2QX0 PH2 10.6918
113 2Y69 CHD 11.25
114 1WS1 BB2 12.8205
115 1Y7P RIP 13.0045
116 3UWB BB2 14.2857
117 3QMN COA 14.7287
118 1XXA ARG 15.3846
119 5W97 CHD 16.0714
120 5Z84 CHD 16.0714
121 5ZCO CHD 16.0714
122 2WG9 OCA 18.4615
123 4OGQ 7PH 29.7297
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