Receptor
PDB id Resolution Class Description Source Keywords
1W62 2.5 Å EC: 5.1.1.4 PROLINE RACEMASE IN COMPLEX WITH ONE MOLECULE OF PYRROLE-2- CARBOXYLIC ACID (HEMI FORM) TRYPANOSOMA CRUZI RACEMASE RACEMASE PYRIDOXAL PHOSPHATE-INDEPENDENT STEREO INVERSION B-CELL MITOGEN HOMODIMER ALPHA/BETA DOMAINS
Ref.: CRYSTAL STRUCTURE,CATALYTIC MECHANISM AND MITOGENIC PROPERTIES OF TRYPANOSOMA CRUZI PROLINE RACEMASE PROC.NATL.ACAD.SCI.USA V. 103 1705 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PYC A:700;
Valid;
none;
Ka = 4600000 M^-1
110.091 C5 H4 N O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W62 2.5 Å EC: 5.1.1.4 PROLINE RACEMASE IN COMPLEX WITH ONE MOLECULE OF PYRROLE-2- CARBOXYLIC ACID (HEMI FORM) TRYPANOSOMA CRUZI RACEMASE RACEMASE PYRIDOXAL PHOSPHATE-INDEPENDENT STEREO INVERSION B-CELL MITOGEN HOMODIMER ALPHA/BETA DOMAINS
Ref.: CRYSTAL STRUCTURE,CATALYTIC MECHANISM AND MITOGENIC PROPERTIES OF TRYPANOSOMA CRUZI PROLINE RACEMASE PROC.NATL.ACAD.SCI.USA V. 103 1705 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1W62 Ka = 4600000 M^-1 PYC C5 H4 N O2 c1cc([nH]c....
2 1W61 - PYC C5 H4 N O2 c1cc([nH]c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1W62 Ka = 4600000 M^-1 PYC C5 H4 N O2 c1cc([nH]c....
2 1W61 - PYC C5 H4 N O2 c1cc([nH]c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1W62 Ka = 4600000 M^-1 PYC C5 H4 N O2 c1cc([nH]c....
2 1W61 - PYC C5 H4 N O2 c1cc([nH]c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PYC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PYC 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W62; Ligand: PYC; Similar sites found: 60
This union binding pocket(no: 1) in the query (biounit: 1w62.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PIV NDP 0.03763 0.40648 1.20773
2 1WVG APR 0.02657 0.40841 1.67131
3 1Z0S ATP 0.007734 0.45421 1.79856
4 1SUW NAP 0.004769 0.44605 2.00803
5 1LLF F23 0.03808 0.4114 2.17391
6 5G1N PAL 0.0147 0.40646 2.2293
7 3B4Y F42 0.03 0.40133 2.24719
8 1EKX PAL 0.01737 0.40066 2.2508
9 1D6H COA 0.03503 0.41964 2.32558
10 3C0G 3AM 0.0116 0.42115 2.5641
11 2IV2 2MD 0.04612 0.40168 2.657
12 1YQZ FAD 0.04629 0.4226 2.89855
13 2NXW TPP 0.03583 0.40874 2.89855
14 2XVD AS6 0.03945 0.40185 2.98013
15 4GN8 ASO 0.02128 0.4004 3.01003
16 4AUT FAD 0.0471 0.40816 3.1401
17 3B9Q MLI 0.002656 0.43526 3.31126
18 4LNU GDP 0.00466 0.44329 3.38164
19 5EIB GTP 0.01428 0.42402 3.38164
20 4LNU GTP 0.01813 0.41854 3.38164
21 1NVM NAD 0.02935 0.41232 3.47826
22 2PW0 TRC 0.01071 0.40625 3.52645
23 4R38 RBF 0.01415 0.41499 3.57143
24 5EYP GDP 0.004424 0.45226 4.14201
25 5EYP GTP 0.02163 0.41449 4.14201
26 2V3A FAD 0.04708 0.40817 4.16667
27 5EB4 FAD 0.009583 0.44815 4.34783
28 2VAP GDP 0.03825 0.40378 4.67033
29 4JZX IPE 0.01383 0.40561 4.69613
30 3CTL S6P 0.02101 0.40615 4.7619
31 1U1W 3HA 0.00002433 0.54532 5.03356
32 1YIQ PQQ 0.02881 0.40069 5.07246
33 2IXC TRH 0.02051 0.40835 5.44554
34 5ITZ GTP 0.01972 0.41661 5.51181
35 5ITZ GDP 0.03392 0.40001 5.51181
36 5LUN OGA 0.01568 0.40057 5.55556
37 2BLE 5GP 0.02618 0.41138 5.72207
38 1RQ2 CIT 0.02202 0.40834 6.02094
39 4MAE PQQ 0.02311 0.40401 6.28019
40 3MJE NDP 0.04505 0.40111 6.76329
41 3RYC GTP 0.03075 0.41123 6.99301
42 3RYC GDP 0.02716 0.40652 6.99301
43 5LXT GTP 0.02264 0.44584 7.03125
44 5L83 ASP TRP GLU ILE VAL 0.007054 0.42016 7.14286
45 1N62 FAD 0.03965 0.41231 7.22892
46 2BES RES 0.01426 0.40494 7.55814
47 2OGA PGU 0.02295 0.40582 7.76942
48 2F5Z FAD 0.01927 0.43412 7.8125
49 2GU8 796 0.02652 0.43254 8.01187
50 3IHG FAD 0.03723 0.4056 8.9372
51 1PN0 IPH 0.04972 0.41487 9.66184
52 1PN0 FAD 0.04828 0.41487 9.66184
53 1KDO C 0.01803 0.40957 10.1322
54 2R75 01G 0.02813 0.40971 10.6509
55 4BWL MN9 0.01175 0.40345 14.1447
56 4LFL TG6 0.009285 0.41183 14.5349
57 3HEE R5P 0.01286 0.40235 15.4362
58 1KGI T4A 0.03219 0.40121 16.5354
59 3RNM FAD 0.04161 0.41545 17.2414
60 3K7S R52 0.005218 0.40257 17.3184
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