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Receptor
PDB id Resolution Class Description Source Keywords
1I2L 2.3 Å EC: 4.-.-.- DEOXYCHORISMATE LYASE FROM ESCHERICHIA COLI WITH INHIBITOR ESCHERICHIA COLI LYASE PYRIDOXAL PHOSPHATE AMINODEOXYCHORISMATE PABC D-CY
Ref.: STRUCTURE AND MECHANISM OF ESCHERICHIA COLI AMINODEOXYCHORISMATE LYASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCS A:301;
Valid;
none;
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333.234 C11 H16 N3 O7 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I2L 2.3 Å EC: 4.-.-.- DEOXYCHORISMATE LYASE FROM ESCHERICHIA COLI WITH INHIBITOR ESCHERICHIA COLI LYASE PYRIDOXAL PHOSPHATE AMINODEOXYCHORISMATE PABC D-CY
Ref.: STRUCTURE AND MECHANISM OF ESCHERICHIA COLI AMINODEOXYCHORISMATE LYASE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 1I2L - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 1I2L - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1I2L - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCS; Similar ligands found: 54
No: Ligand ECFP6 Tc MDL keys Tc
1 DCS 1 1
2 7TS 0.5625 0.933333
3 IN5 0.546667 0.72973
4 9YM 0.535714 0.797297
5 PMH 0.531646 0.905405
6 5PA 0.531646 0.763158
7 PLG 0.526316 0.746667
8 PL8 0.517241 0.797468
9 PLS 0.5125 0.794521
10 2BK 0.5125 0.756757
11 2BO 0.5125 0.756757
12 TLP 0.5125 0.756757
13 PDA 0.506329 0.733333
14 PP3 0.506329 0.733333
15 P1T 0.506329 0.74026
16 PDD 0.506329 0.733333
17 C6P 0.506173 0.77027
18 PPD 0.506173 0.77027
19 LCS 0.5 0.932432
20 PLA 0.5 0.730769
21 33P 0.5 0.697368
22 PXP 0.5 0.680556
23 PY5 0.5 0.730769
24 IK2 0.5 0.810811
25 PY6 0.494118 0.7125
26 PMP 0.492958 0.712329
27 7B9 0.488889 0.759494
28 RW2 0.488636 0.74359
29 PSZ 0.488372 0.74359
30 N5F 0.488372 0.74026
31 PDG 0.488095 0.75
32 ILP 0.488095 0.714286
33 7XF 0.488095 0.75
34 PGU 0.488095 0.75
35 GT1 0.486111 0.618421
36 PMG 0.482353 0.7125
37 LPI 0.482353 0.703704
38 QLP 0.482353 0.779221
39 ORX 0.471264 0.74026
40 CBA 0.470588 0.821918
41 PE1 0.465909 0.74026
42 PL2 0.465116 0.666667
43 HEY 0.45977 0.708861
44 76U 0.45977 0.717949
45 PXG 0.455556 0.723684
46 PL4 0.455556 0.74026
47 EA5 0.454545 0.74359
48 3LM 0.454545 0.670732
49 DOW 0.433962 0.792208
50 KAM 0.430108 0.696203
51 AQ3 0.427083 0.776316
52 0LD 0.4 0.77907
53 RMT 0.4 0.692308
54 PZP 0.4 0.621622
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I2L; Ligand: DCS; Similar sites found with APoc: 69
This union binding pocket(no: 1) in the query (biounit: 1i2l.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5NM7 GLY 1.50376
2 4J36 FAD 1.85874
3 4J36 1HR 1.85874
4 2D3N GLC GLC GLC 1.85874
5 1T9D P22 1.85874
6 3ITJ CIT 1.85874
7 1KJ8 GAR 1.85874
8 1XX6 ADP 2.09424
9 6F4W FMC 2.14592
10 3K5I AIR 2.23048
11 4BVA NDP 2.23048
12 5ZI9 FLC 2.60223
13 5A96 GTP 2.81124
14 1ELI PYC 2.97398
15 2YG3 FAD 2.97398
16 2VNO GAL GAL FUC 3.33333
17 3FXU TSU 3.34572
18 3UPY FOM 3.34572
19 2BO4 FLC 3.34572
20 1I0B PEL 3.71747
21 1LOB MMA 3.8674
22 5KJW 53C 4.08922
23 5K8P 6R8 4.46097
24 1I7E IBS 4.5283
25 5WSY 7UC 4.62428
26 5NE2 DGL 4.67626
27 3G4Q MCH 4.79452
28 3KVY URA 4.83271
29 5ZYN FAD 4.83271
30 1JE1 GMP 5.08475
31 4USI AKG 5.19481
32 4WCX MET 5.20446
33 1TDF NAP 5.20446
34 5VCM UDP 5.20446
35 3EGI ADP 5.33981
36 3U40 ADN 5.3719
37 5U3F 7TS 5.57621
38 4XFR CIT 5.57621
39 3NOJ PYR 6.30252
40 1RV0 NDG 6.3197
41 4XSH NAI 6.39269
42 2WPF FAD 6.69145
43 2WPF WPF 6.69145
44 2WME NAP 7.0632
45 2J5V PCA 8.17844
46 3QDY A2G GAL 8.39161
47 3QDX A2G GAL 8.39161
48 3QDT A2G GAL 8.39161
49 2BQP GLC 8.54701
50 5F7J ADE 9.29368
51 5GS9 ARG 10.0372
52 6GMN F4E 10.3093
53 3UZO GLU 10.7807
54 3UZO PLP 10.7807
55 4TQK NAG 11.5242
56 1SBR VIB 12
57 1RJW ETF 12.2677
58 5I60 67W 13.7546
59 1NXJ TLA 14.2077
60 2B99 RDL 15.3846
61 1OFS SUC 16.6667
62 1IYE PGU 17.4721
63 3IWD M2T 17.7419
64 1OFL NGK GCD 22.3048
65 2BOS GLA GAL GLC NBU 23.5294
66 5K3W PLP 35.6877
67 4CE5 PDG 38.29
68 4UUG PXG 38.29
69 3DAA PDD 39.777
Pocket No.: 2; Query (leader) PDB : 1I2L; Ligand: DCS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1i2l.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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