Receptor
PDB id Resolution Class Description Source Keywords
2P1E 1.9 Å EC: 3.1.2.6 CRYSTAL STRUCTURE OF THE LEISHMANIA INFANTUM GLYOXALASE II W LACTATE AT THE ACTIVE SITE LEISHMANIA INFANTUM BETA SANDWICH PRODUCT SPERMIDINE HYDROLASE
Ref.: CATALYSIS AND STRUCTURAL PROPERTIES OF LEISHMANIA I GLYOXALASE II: TRYPANOTHIONE SPECIFICITY AND PHYLOG BIOCHEMISTRY V. 47 195 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LAC A:303;
Valid;
none;
submit data
90.078 C3 H6 O3 C[C@H...
SPD A:304;
Invalid;
none;
submit data
145.246 C7 H19 N3 C(CCN...
ZN A:301;
A:302;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P1E 1.9 Å EC: 3.1.2.6 CRYSTAL STRUCTURE OF THE LEISHMANIA INFANTUM GLYOXALASE II W LACTATE AT THE ACTIVE SITE LEISHMANIA INFANTUM BETA SANDWICH PRODUCT SPERMIDINE HYDROLASE
Ref.: CATALYSIS AND STRUCTURAL PROPERTIES OF LEISHMANIA I GLYOXALASE II: TRYPANOTHIONE SPECIFICITY AND PHYLOG BIOCHEMISTRY V. 47 195 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2P1E - LAC C3 H6 O3 C[C@H](C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2P1E - LAC C3 H6 O3 C[C@H](C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2P1E - LAC C3 H6 O3 C[C@H](C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LAC; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 LAC 1 1
2 2OP 1 1
3 HBS 0.6 0.615385
4 HBR 0.6 0.615385
5 2RH 0.5 0.631579
6 TAR 0.5 0.611111
7 SRT 0.5 0.611111
8 TLA 0.5 0.611111
9 IPM 0.47619 0.631579
10 KIV 0.444444 0.625
11 LFC 0.434783 0.8
12 QFH 0.428571 0.631579
13 WTZ 0.428571 0.631579
14 23B 0.428571 0.631579
15 RAT 0.421053 0.611111
16 GAE 0.421053 0.611111
17 LGT 0.421053 0.611111
18 3LR 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P1E; Ligand: LAC; Similar sites found: 34
This union binding pocket(no: 1) in the query (biounit: 2p1e.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LTH OXM 0.004153 0.40407 1.92926
2 2FNU PMP UD1 0.01576 0.43007 2.2508
3 2IGA XX3 0.009205 0.41842 2.2508
4 5K8B PDG 0.01739 0.4202 2.57235
5 3AXX CBI 0.02755 0.41272 2.57235
6 2A1L PCW 0.0495 0.40905 2.59259
7 1AD4 HH2 0.007988 0.41264 3.00752
8 5XSS XYP 0.009359 0.40919 3.16456
9 4ZAH T5K 0.006739 0.43324 3.53698
10 2PO3 T4K 0.01689 0.42637 3.53698
11 4I71 AGV 0.01402 0.42113 3.53698
12 5L77 GUX 0.007091 0.40614 3.53698
13 5A7V MAN 0.01869 0.40462 3.53698
14 1MDZ PLP 0.01901 0.41582 3.85852
15 1MDZ DCS 0.02068 0.41506 3.85852
16 4XSU GLC 0.02982 0.40636 3.85852
17 4PSB GA3 0.03191 0.4108 3.87097
18 1EKX PAL 0.01589 0.40346 4.50161
19 3PY5 AMP 0.00002253 0.56428 4.74453
20 1WRA PC 0.0006755 0.47738 4.87013
21 4ZO3 C6L 0.0001532 0.52582 5.10204
22 2X5W K2B 0.03255 0.40936 5.14469
23 3EPW JMQ 0.00391 0.45368 5.6213
24 3MAX LLX 0.00466 0.43889 6.75241
25 2OGA PGU 0.01719 0.41249 6.75241
26 1JJE BYS 0.006525 0.42833 6.75676
27 2YG2 S1P 0.01774 0.40575 6.97674
28 4DVE BTN 0.003334 0.42036 7.07071
29 2WCV FUC 0.02087 0.40034 7.85714
30 4TYT S3C 0.0009728 0.43889 12.3348
31 2BR6 HSL 0.000002166 0.63678 14.6825
32 5E13 5J9 0.01117 0.40642 14.9068
33 2BZZ AP5 0.03471 0.40813 17.7778
34 5HIP 61O 0.00000001228 0.76717 22.1122
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