Receptor
PDB id Resolution Class Description Source Keywords
2X1E 2 Å EC: 2.3.1.164 THE CRYSTAL STRUCTURE OF MATURE ACYL COENZYME A:ISOPENICILLI ACYLTRANSFERASE FROM PENICILLIUM CHRYSOGENUM IN COMPLEX 6- A MINOPENICILLANIC ACID PENICILLIUM CHRYSOGENUM ZYMOGEN TRANSFERASE NTN-HYDROLASE PENICILLIN BIOSYNTHESISACYLTRANSFERASE 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:ISOPENICILLI ACYLTRANSFERASE FROM PENICILLIUM CHRYSOGENUM IN COMPLEX 6- A MINOPENICILLANIC ACID PENICILLIUM CHRYSOGENUM ZYMOGEN TRANSFERASE NTN-HYDROLASE PENICILLIN BIOSYNTHESISACYLTRANSFERASE 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 (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: X1E; Similar ligands found: 39
No: Ligand Similarity coefficient
1 VC2 0.9145
2 0RN 0.9036
3 4TE 0.9035
4 HA7 0.9026
5 ENL 0.9001
6 FLC 0.8980
7 791 0.8947
8 7A2 0.8936
9 TRA 0.8906
10 CIT 0.8904
11 ICT 0.8821
12 APG 0.8811
13 KDF 0.8782
14 8S0 0.8782
15 256 0.8770
16 FA3 0.8760
17 IPM 0.8750
18 J01 0.8728
19 KJM 0.8697
20 7A3 0.8696
21 X8Z 0.8691
22 8VE 0.8690
23 RMN 0.8686
24 2PG 0.8674
25 ECG 0.8662
26 AI2 0.8651
27 SF9 0.8641
28 8VN 0.8639
29 PSV 0.8633
30 9RW 0.8619
31 4WK 0.8613
32 3R9 0.8592
33 GYE 0.8592
34 GCV 0.8585
35 ASC 0.8581
36 MZB 0.8576
37 NCD 0.8575
38 K6H 0.8574
39 LRH 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X1E; Ligand: X1E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2x1e.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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