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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 with APoc: 131
This union binding pocket(no: 1) in the query (biounit: 2x1e.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5KGS 6SR 1.40056
2 4EIL NDP 1.40056
3 1PJS SAH 1.40056
4 3RHJ NAP 1.40056
5 5GJO PLP 1.40056
6 3WJP ANP 1.47929
7 1T90 NAD 1.68067
8 1VYP TNF 1.68067
9 1VYP FMN 1.68067
10 1XKQ NDP 1.78571
11 2CJH AKG 1.96078
12 6B5G CQY 1.96078
13 5JFL NAD 1.96078
14 2P2V CSF 2.08333
15 2ORV 4TA 2.13675
16 4GBM A3P 2.16718
17 3GJB AKG 2.19436
18 3EEL 53T 2.20264
19 2VNO GAL GAL FUC 2.22222
20 4H3Q ANP 2.2409
21 5EY9 5SV 2.2409
22 1NJJ ORX 2.2409
23 2WBP SIN 2.2409
24 2WBP ZZU 2.2409
25 4IGQ THR M3L GLN 2.52101
26 4PXL NAD 2.52101
27 4CS4 ANP 2.55474
28 4CS4 AXZ 2.55474
29 2X7I CIT 2.5974
30 5ZFJ 9BF 2.64317
31 4ZSY RW2 2.80112
32 4ZM4 P3B 2.80112
33 2BJK NAD 2.80112
34 5U3F 7TS 2.80112
35 2R14 TXD 2.80112
36 2R14 FMN 2.80112
37 6GIN IR2 2.99003
38 4OR7 NAP 3.0303
39 6CMJ F6J 3.11526
40 4P5E N6P 3.28947
41 4ADC PLP 3.36134
42 1SFF IK2 3.36134
43 5HM3 649 3.36134
44 2XA2 UPG 3.64146
45 5KF6 NAD 3.64146
46 2INV FRU FRU 3.64146
47 2Y5D NAP 3.64146
48 4OCV ANP 3.69393
49 1DR1 NAP 3.7037
50 1DR1 HBI 3.7037
51 5TZO 7V7 3.7234
52 4DP3 NDP 3.92157
53 4DP3 MMV 3.92157
54 3ICC NAP 3.92157
55 4B52 RDF 3.94737
56 4LAE NAP 4.19162
57 4LAE 1VM 4.19162
58 4ZUL UN1 4.20168
59 2JG1 ANP 4.24242
60 2W9S NDP 4.34783
61 4NBU CAA 4.4
62 3C2O NTM 4.42177
63 4R2M ANP 4.43038
64 3HAZ NAD 4.48179
65 3IX9 NDP 4.73684
66 4A0M NAD 4.7619
67 4I8P NAD 4.7619
68 2OO0 PLP 4.7619
69 5G09 6DF 4.7619
70 5MR6 FAD 4.7619
71 3G9E RO7 4.79705
72 1T57 FMN 4.85437
73 1SBR VIB 5
74 5DDW 5B6 5.04202
75 2BL9 CP6 5.04202
76 2BL9 NDP 5.04202
77 3RO7 TDR 5.28302
78 4F06 PHB 5.32213
79 1Q3A NGH 5.45455
80 2JDC CAO 5.47945
81 3S2Y FMN 5.52764
82 2Q8Z NUP 5.55556
83 2WOX NDP 5.60224
84 2WME NAP 5.60224
85 3ETH ATP 5.6338
86 3EXH TPP 5.77508
87 1S4M LUM 5.80205
88 1O9J NAD 5.88235
89 4GID 0GH 5.88235
90 4PZ2 NAD 5.88235
91 5N5S NAP 5.88235
92 4K3H 1OM 5.9322
93 4ITU NAI 5.94796
94 6DZN AE3 6.10329
95 1IYE PGU 6.14887
96 1Q6D GLC GLC 6.16247
97 5F3I 5UJ 6.16247
98 1T36 ADP 6.16247
99 3W9R A8S 6.34921
100 3UZO GLU 6.44258
101 3UZO PLP 6.44258
102 2YB9 HA0 6.72269
103 4LH0 GLV 6.72269
104 1AOE NDP 6.77083
105 1AOE GW3 6.77083
106 1AG9 FMN 6.85714
107 5IUW IAC 7.0028
108 4LNU GDP 7.10059
109 4A62 ANP 7.1875
110 6MVU K4V 7.28291
111 3IA4 NDP 7.40741
112 1VLH PNS 7.51445
113 5I3B HQE 7.66551
114 4OJ8 2TQ 8.19113
115 4JE7 BB2 8.62944
116 4KM2 TOP 8.93855
117 4KM2 ATR 8.93855
118 3D3W NAP 9.01639
119 3KJS DQ1 9.52381
120 3KJS NAP 9.52381
121 2CNE DFJ 9.53947
122 3RG9 WRA 9.58333
123 3RG9 NDP 9.58333
124 2NXW TPP 9.80392
125 2CIG 1DG 10.0629
126 2YBQ SAH 10.274
127 3GZ8 APR 10.4938
128 4IEN GDP 12.8834
129 2DYS PEK 13.6054
130 4MO4 ACP 14.5658
131 1J3I NDP 14.939
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