Receptor
PDB id Resolution Class Description Source Keywords
2X1E 2 Å EC: 2.3.1.164 THE CRYSTAL STRUCTURE OF MATURE ACYL COENZYME A:ISOPENICILLIN N ACYLTRANSFERASE FROM PENICILLIUM C HRYSOGENUM IN COMPLEX 6-AMINOPENICILLANIC ACID PENICILLIUM CHRYSOGENUM ZYMOGEN TRANSFERASE NTN-HYDROLASE PENICILLIN BIOSYNTHESIS ACYLTRANSFERASE ANTIBIOTIC BIOSYNTHESIS
Ref.: STRUCTURES OF AN ISOPENICILLIN N CONVERTING NTN-HYD REVEAL DIFFERENT CATALYTIC ROLES FOR THE ACTIVE SIT RESIDUES OF PRECURSOR AND MATURE ENZYME. STRUCTURE V. 18 301 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:1358;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GOL A:1357;
A:1359;
C:1356;
C:1357;
C:1358;
C:1359;
D:1357;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PO4 A:1356;
B:1357;
D:1356;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
X1E A:1358;
Valid;
none;
submit data
216.257 C8 H12 N2 O3 S CC1([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X1E 2 Å EC: 2.3.1.164 THE CRYSTAL STRUCTURE OF MATURE ACYL COENZYME A:ISOPENICILLIN N ACYLTRANSFERASE FROM PENICILLIUM C HRYSOGENUM IN COMPLEX 6-AMINOPENICILLANIC ACID PENICILLIUM CHRYSOGENUM ZYMOGEN TRANSFERASE NTN-HYDROLASE PENICILLIN BIOSYNTHESIS ACYLTRANSFERASE ANTIBIOTIC BIOSYNTHESIS
Ref.: STRUCTURES OF AN ISOPENICILLIN N CONVERTING NTN-HYD REVEAL DIFFERENT CATALYTIC ROLES FOR THE ACTIVE SIT RESIDUES OF PRECURSOR AND MATURE ENZYME. STRUCTURE V. 18 301 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2X1E - X1E C8 H12 N2 O3 S CC1([C@@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2X1E - X1E C8 H12 N2 O3 S CC1([C@@H]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2X1E - X1E C8 H12 N2 O3 S CC1([C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: X1E; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 X1E 1 1
2 IP1 0.405797 0.852459
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X1E; Ligand: X1E; Similar sites found: 57
This union binding pocket(no: 1) in the query (biounit: 2x1e.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KGS 6SR 0.01344 0.44539 1.40056
2 1PJS SAH 0.00904 0.42836 1.40056
3 3WJP ANP 0.02501 0.40638 1.47929
4 1VYP FMN 0.02946 0.40159 1.68067
5 1VYP TNF 0.02793 0.40159 1.68067
6 3PBB PBD 0.02738 0.40163 1.82371
7 5IQD RIO 0.0295 0.40871 1.96721
8 5IQD GNP 0.02841 0.40871 1.96721
9 3DBK RDF 0.00461 0.43279 1.99336
10 2P2V CSF 0.02237 0.41195 2.08333
11 3GJB AKG 0.01198 0.40171 2.19436
12 2VNO GAL GAL FUC 0.01147 0.40172 2.22222
13 4H3Q ANP 0.001427 0.47004 2.2409
14 4IGQ THR M3L GLN 0.01506 0.41255 2.52101
15 4CS4 AXZ 0.04669 0.41807 2.55474
16 4CS4 ANP 0.03853 0.41807 2.55474
17 2X7I CIT 0.01353 0.40033 2.5974
18 2BJK NAD 0.005528 0.44575 2.80112
19 4OR7 NAP 0.01848 0.41664 3.0303
20 3ACA 8DD 0.01306 0.41186 3.06122
21 4OCV ANP 0.002438 0.44107 3.69393
22 1DR1 NAP 0.02439 0.41543 3.7037
23 2QZ3 XYP XYP XYP 0.02793 0.40297 3.78378
24 4DP3 MMV 0.03437 0.41477 3.92157
25 4B52 RDF 0.01533 0.40628 3.94737
26 2W9S NDP 0.01295 0.4299 4.34783
27 3C2O NTM 0.01868 0.41333 4.42177
28 4A0M NAD 0.004348 0.45857 4.7619
29 4I8P NAD 0.01036 0.43344 4.7619
30 5G09 6DF 0.01439 0.41541 4.7619
31 3G9E RO7 0.04241 0.40813 4.79705
32 2BL9 CP6 0.02821 0.41787 5.04202
33 4F06 PHB 0.0188 0.41038 5.32213
34 1Q3A NGH 0.01603 0.40568 5.45455
35 2WME NAP 0.003834 0.43311 5.60224
36 3ETH ATP 0.01143 0.42182 5.6338
37 1S4M LUM 0.04521 0.40477 5.80205
38 1O9J NAD 0.02017 0.41314 5.88235
39 1IYE PGU 0.0181 0.42299 6.14887
40 1Q6D GLC GLC 0.01433 0.43148 6.16247
41 5F3I 5UJ 0.02524 0.40861 6.16247
42 1T36 ADP 0.03074 0.40019 6.16247
43 3W9R A8S 0.01936 0.4003 6.34921
44 4LH0 GLV 0.02385 0.40689 6.72269
45 1AG9 FMN 0.03239 0.40033 6.85714
46 4LNU GDP 0.01461 0.41696 7.10059
47 3D3W NAP 0.04581 0.40132 9.01639
48 3KJS NAP 0.01793 0.42887 9.52381
49 3KJS DQ1 0.02782 0.42887 9.52381
50 2CNE DFJ 0.04756 0.40224 9.53947
51 3RG9 WRA 0.006229 0.46068 9.58333
52 3RG9 NDP 0.005508 0.46068 9.58333
53 2NXW TPP 0.04962 0.40309 9.80392
54 2CIG 1DG 0.0289 0.41595 10.0629
55 2YBQ SAH 0.01364 0.4169 10.274
56 3GZ8 APR 0.004692 0.44592 10.4938
57 4MO4 ACP 0.03068 0.41787 14.5658
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