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Receptor
PDB id Resolution Class Description Source Keywords
3ANY 2.1 Å EC: 4.3.1.7 CRYSTAL STRUCTURE OF ETHANOLAMINE AMMONIA-LYASE FROM ESCHERI COMPLEXED WITH CN-CBL AND (R)-2-AMINO-1-PROPANOL ESCHERICHIA COLI (BETA/ALPHA)8 FOLD COBALT LYASE COBALAMIN TIM BARREL
Ref.: HOW COENZYME B12-DEPENDENT ETHANOLAMINE AMMONIA-LYA WITH BOTH ENANTIOMERS OF 2-AMINO-1-PROPANOL AS SUBS STRUCTURE-BASED RATIONALIZATION. BIOCHEMISTRY V. 50 591 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2A3 A:602;
C:602;
Valid;
Valid;
none;
none;
submit data
75.11 C3 H9 N O C[C@H...
B12 B:601;
D:601;
Part of Protein;
Part of Protein;
none;
none;
submit data
1330.36 C62 H89 Co N13 O14 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ANY 2.1 Å EC: 4.3.1.7 CRYSTAL STRUCTURE OF ETHANOLAMINE AMMONIA-LYASE FROM ESCHERI COMPLEXED WITH CN-CBL AND (R)-2-AMINO-1-PROPANOL ESCHERICHIA COLI (BETA/ALPHA)8 FOLD COBALT LYASE COBALAMIN TIM BARREL
Ref.: HOW COENZYME B12-DEPENDENT ETHANOLAMINE AMMONIA-LYA WITH BOTH ENANTIOMERS OF 2-AMINO-1-PROPANOL AS SUBS STRUCTURE-BASED RATIONALIZATION. BIOCHEMISTRY V. 50 591 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3AO0 - 2A1 C3 H9 N O C[C@@H](CO....
2 3ANY - 2A3 C3 H9 N O C[C@H](CO)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AO0 - 2A1 C3 H9 N O C[C@@H](CO....
2 3ANY - 2A3 C3 H9 N O C[C@H](CO)....
3 5YSN - 5AD C10 H13 N5 O3 C[C@@H]1[C....
4 5YSR - 5AD C10 H13 N5 O3 C[C@@H]1[C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AO0 - 2A1 C3 H9 N O C[C@@H](CO....
2 3ANY - 2A3 C3 H9 N O C[C@H](CO)....
3 5YSN - 5AD C10 H13 N5 O3 C[C@@H]1[C....
4 5YSR - 5AD C10 H13 N5 O3 C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2A3; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 2A3 1 1
2 2A1 1 1
3 SEL 0.5 0.708333
4 DCL 0.473684 0.826087
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ANY; Ligand: 2A3; Similar sites found with APoc: 133
This union binding pocket(no: 1) in the query (biounit: 3any.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 6F3N ADN 1.90114
2 6F3N NAD 1.90114
3 6F3M ADN 1.90114
4 1M15 ADP 2.28137
5 1M15 ARG 2.28137
6 4J7Q B7N 2.4024
7 6ES9 FAD 2.54083
8 3LPP KTL 2.6616
9 3UXL CFI 2.6616
10 1I7L ATP 2.6616
11 5X7Q BGC 3.04183
12 3OIG NAD 3.04183
13 1EWF PC1 3.04183
14 4B9Z ACR 3.04183
15 4TWP AXI 3.32103
16 5ML3 DL3 3.3557
17 5WSY 7UC 3.46821
18 4OIT MAN 3.53982
19 4OIT BMA 3.53982
20 3EW2 BTN 3.7037
21 1YP0 PEF 3.76569
22 4OES EDT 3.80228
23 3O75 F1X 3.80228
24 1G2N EPH 3.80228
25 1TKK ALA GLU 3.82514
26 2O5L MNR 3.92157
27 4N7C AEF 3.97727
28 5D6T NGA 4.18251
29 5T8O 76Z 4.18251
30 3IQE F42 4.24028
31 1UKQ GLC ACI G6D GLC 4.41501
32 3KA2 2NC 4.4335
33 4HIA FMN 4.54545
34 3NJ4 AFX 4.56274
35 4RJK TPP 4.56274
36 2ZJ1 NAD 4.56274
37 2ZJ1 ARJ 4.56274
38 3T7V SAM 4.57143
39 6C1S EFV 4.63576
40 5UWA 8ND 4.92611
41 1OLT SAM 4.94297
42 3H78 BE2 4.94297
43 4RSE PLM 4.94297
44 5UL5 PLM 4.94297
45 5UL5 8D7 4.94297
46 5DKY NOJ 5.32319
47 4NMC FAD 5.32319
48 4NMC 2OP 5.32319
49 4FN4 NAD 5.51181
50 4NNB OAA 5.70342
51 5GUE GGS 5.70342
52 2JLD AG1 5.70342
53 5M67 ADE 5.70342
54 5M67 NAD 5.70342
55 2Y88 2ER 5.7377
56 5XQW 8EU 5.99078
57 5I0F GLC GLC 6.08365
58 1M3U KPL 6.43939
59 4YZ5 SLT 6.46388
60 5OMY 9YE 6.46388
61 1YRX FMN 6.61157
62 3UG4 AHR 6.62252
63 1MH5 HAL 6.84932
64 1MJJ HAL 6.84932
65 3SAO NKN 6.875
66 2TPS TPS 7.04846
67 5D2R 56W 7.22433
68 4Q5M ROC 7.38916
69 4XBA 5GP 7.5
70 4XBA GMP 7.5
71 2DTX BMA 7.57576
72 2G50 PYR 7.60456
73 1AJ0 SAN 7.80142
74 1AJ0 PH2 7.80142
75 2ARC ARA 7.92683
76 1NFQ NAI 8.07692
77 3DER ALA LYS 8.11594
78 1KJ1 MAN 8.25688
79 2P4Y C03 8.30325
80 5HA0 LTD 8.33333
81 2ZQ0 ACR 8.36502
82 4ZCW 4NG 8.36502
83 2Z6D FMN 8.46154
84 2AGC DAO 8.64198
85 5RHN 8BR 8.69565
86 4WN5 MVC 8.69565
87 2F2H XTG 8.74525
88 1UJP CIT 8.74525
89 2PP3 LGT 8.74525
90 4S15 4D8 8.98438
91 5APK 76E 9.0566
92 1SJD NPG 9.12547
93 5WA9 9ZD 9.30233
94 3WEO ACR GLC GLC GLC GLC 9.5057
95 6B9R 2HE 9.5057
96 5H9O GLC 9.88593
97 5HJO XD3 9.88593
98 5X8Q 82R 10.0775
99 2CJF RP4 10.1911
100 2PO3 T4K 10.3774
101 4AMW 5DI 10.6464
102 3GNE FLC 11.5079
103 1LBF 137 11.7409
104 4EKQ NPO 11.7647
105 1CM8 ANP 11.7871
106 2R40 20E 12.0301
107 5YGE ACO 12.069
108 1EBG PAH 12.5475
109 1W85 TDP 12.5475
110 4XXH T6P 12.9412
111 4XIZ LPP 12.9412
112 4X7Q 3YR 13.141
113 1DR1 NAP 13.2275
114 1DR1 HBI 13.2275
115 3FEI CTM 13.308
116 1M5W DXP 13.5802
117 6B9P D0J 13.6865
118 4XPQ FUL 13.6882
119 1NHZ 486 14.0684
120 5W10 CMP 14.359
121 2QJY SMA 14.4385
122 5BV3 M7G 14.8289
123 5HC8 61G 14.9425
124 2A3I C0R 15.0198
125 3N1S 5GP 15.126
126 5YZ2 AMP 18.75
127 2Y7G AAE 20.1521
128 3CX5 SMA 25.2336
129 2IBZ SMA 25.2336
130 3CXH SMA 25.2336
131 1EZV SMA 25.2336
132 5K2M ADP 33.9623
133 3GN8 DEX 47.619
Pocket No.: 2; Query (leader) PDB : 3ANY; Ligand: 2A3; Similar sites found with APoc: 33
This union binding pocket(no: 2) in the query (biounit: 3any.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5JXZ ISC 2.55754
2 4JOB TLA 2.6616
3 1H8S AIC 2.77778
4 1N4H REA 3.4749
5 2X05 X05 4.18251
6 3OTI C0T 4.27136
7 1XNG DND 4.47761
8 5F7U GLC GLC GLC 4.56274
9 1ZB6 DIN 4.56274
10 1OZH HE3 4.56274
11 1XPM CAA 4.94297
12 4DXJ 0M9 4.94297
13 2BYC FMN 5.10949
14 3MTW M3R 5.32319
15 1QIN GIP 5.46448
16 5VC5 96M 5.70342
17 5M67 3D1 5.70342
18 6CBO DOW 6.84411
19 4INI AMP 6.92308
20 3FS1 MYR 6.95652
21 1O68 KIV 7.27273
22 4Z28 BTN 7.46269
23 2R14 FMN 7.98479
24 4XYM A12 8.69565
25 4LA7 A1O 9.12547
26 2P1C GG3 9.12547
27 5IXK 6EW 10.5263
28 4C2V YJA 11.3636
29 3RY9 1CA 14.8
30 6HDT BTN 15.0376
31 1G72 PQQ 17.3913
32 2D0V PQQ 18.0556
33 2FXD DR7 24.2424
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