Receptor
PDB id Resolution Class Description Source Keywords
2OO0 1.9 Å EC: 4.1.1.17 A STRUCTURAL INSIGHT INTO THE INHIBITION OF HUMAN AND LEISHM DONOVANI ORNITHINE DECARBOXYLASES BY 3-AMINOOXY-1-AMINOPROP HOMO SAPIENS BETA-ALPHA BARREL SHEET LYASE
Ref.: A STRUCTURAL INSIGHT INTO THE INHIBITION OF HUMAN A LEISHMANIA DONOVANI ORNITHINE DECARBOXYLASES BY 1-AMINO-OXY-3-AMINOPROPANE. BIOCHEM.J. V. 405 261 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:801;
A:802;
B:803;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
N2P A:700;
B:700;
Invalid;
Invalid;
none;
none;
submit data
102.178 C5 H14 N2 C(CCN...
PLP A:600;
B:600;
Valid;
Valid;
none;
none;
Kd = 0.05 uM
247.142 C8 H10 N O6 P Cc1c(...
XAP A:601;
B:601;
Valid;
Valid;
none;
none;
Ki = 1.4 nM
90.124 C3 H10 N2 O C(CN)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OO0 1.9 Å EC: 4.1.1.17 A STRUCTURAL INSIGHT INTO THE INHIBITION OF HUMAN AND LEISHM DONOVANI ORNITHINE DECARBOXYLASES BY 3-AMINOOXY-1-AMINOPROP HOMO SAPIENS BETA-ALPHA BARREL SHEET LYASE
Ref.: A STRUCTURAL INSIGHT INTO THE INHIBITION OF HUMAN A LEISHMANIA DONOVANI ORNITHINE DECARBOXYLASES BY 1-AMINO-OXY-3-AMINOPROPANE. BIOCHEM.J. V. 405 261 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2OO0 Kd = 0.05 uM PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NJJ Ki = 8 mM GET C20 H40 N4 O10 C[C@H]([C@....
2 1F3T - PLP PUT n/a n/a
3 2OO0 Kd = 0.05 uM PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2NVA - PL2 C13 H24 N5 O5 P [H]/N=C(/N....
2 2NV9 - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 1NJJ Ki = 8 mM GET C20 H40 N4 O10 C[C@H]([C@....
4 1F3T - PLP PUT n/a n/a
5 2OO0 Kd = 0.05 uM PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PLP; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP 1 1
2 PZP 0.729167 0.843137
3 EXT 0.62069 0.8
4 AN7 0.603448 0.918367
5 EPC 0.603448 0.862745
6 FOO 0.59322 0.849057
7 PLR 0.58 0.895833
8 4LM 0.57377 0.818182
9 0JO 0.57377 0.803571
10 P3D 0.571429 0.704918
11 MPM 0.564516 0.814815
12 KOU 0.555556 0.836364
13 HCP 0.546875 0.77193
14 6DF 0.545455 0.811321
15 PXL 0.541667 0.659574
16 Z98 0.537313 0.75
17 PXP 0.537037 0.862745
18 PMP 0.527273 0.767857
19 P0P 0.527273 0.916667
20 PL6 0.522388 0.818182
21 GT1 0.517857 0.830189
22 PFM 0.514706 0.803571
23 LLP 0.5 0.737705
24 PL5 0.479452 0.775862
25 PUS 0.479452 0.707692
26 MPL 0.473684 0.836364
27 PLG 0.46875 0.75
28 IN5 0.46875 0.758621
29 P89 0.466667 0.714286
30 PLP PUT 0.463768 0.684211
31 5DK 0.460526 0.725806
32 O1G 0.454545 0.75
33 PLP ABU 0.450704 0.706897
34 PLT 0.439024 0.762712
35 X04 0.431034 0.851852
36 PP3 0.426471 0.762712
37 P1T 0.426471 0.714286
38 PDD 0.426471 0.762712
39 PDA 0.426471 0.762712
40 IK2 0.42029 0.714286
41 33P 0.42029 0.745763
42 2BO 0.414286 0.793103
43 PLS 0.414286 0.779661
44 PMH 0.414286 0.619718
45 5PA 0.414286 0.714286
46 TLP 0.414286 0.793103
47 2BK 0.414286 0.793103
48 C6P 0.408451 0.75
49 PPD 0.408451 0.75
50 QLP 0.405405 0.681818
51 MP5 0.403509 0.666667
52 PY5 0.402778 0.703125
53 PLA 0.402778 0.703125
54 HEY 0.4 0.703125
55 PLP PHE 0.4 0.732143
Ligand no: 2; Ligand: XAP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 XAP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OO0; Ligand: PLP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2oo0.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2OO0; Ligand: XAP; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 2oo0.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AF0 IMP 0.02881 0.40222 2.12314
2 2BLF MSS 0.02273 0.40821 2.41287
3 5HV0 AKG 0.002548 0.44702 3.22581
4 3I59 N6R 0.01197 0.41745 3.61446
5 3AKI AH8 0.01309 0.41457 3.63248
6 1KJ1 MAN 0.01041 0.40071 6.42202
7 3IIJ ADP 0.0162 0.40651 8.33333
8 2BF6 SIA 0.006728 0.42406 10.4677
9 5K2M ADP 0.01586 0.41442 13.2075
10 4AZP A9M 0.01468 0.42321 17.3913
Pocket No.: 3; Query (leader) PDB : 2OO0; Ligand: XAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2oo0.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2OO0; Ligand: PLP; Similar sites found: 60
This union binding pocket(no: 4) in the query (biounit: 2oo0.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CV7 C2U 0.02305 0.40682 1.53846
2 3CV7 NAP 0.02202 0.40682 1.53846
3 1BW9 PPY 0.009474 0.40105 1.68539
4 3MJY FMN 0.01102 0.41594 1.7341
5 3MJY IJZ 0.01102 0.41594 1.7341
6 1V1A ADP 0.003251 0.41105 1.94175
7 3G6M CFF 0.00604 0.4282 1.97044
8 2BTM PGA 0.002037 0.44615 1.98413
9 4JEJ 1GP 0.004016 0.40542 2.04918
10 1M5W DXP 0.01118 0.41454 2.05761
11 1KC7 PPR 0.009641 0.42363 2.12314
12 4R0M FA5 0.01456 0.40389 2.12314
13 4TR9 ASP TRP ASN 0.009235 0.40155 2.16802
14 2BLE 5GP 0.01357 0.40667 2.17984
15 4XH0 ADP 0.005797 0.43087 2.23325
16 3B0P FMN 0.003576 0.41616 2.28571
17 1ME8 RVP 0.01631 0.41217 2.33546
18 1DBT U5P 0.001792 0.41698 2.51046
19 2VD9 IN5 0.007566 0.40171 2.55754
20 4Q4K FMN 0.005088 0.42373 3.08123
21 4NAE 1GP 0.0005287 0.47745 3.11111
22 5A5W GUO 0.001835 0.46135 3.16206
23 5EYW PGA 0.001081 0.4596 3.21285
24 4EWN 0VR 0.005906 0.40649 3.55731
25 1QDS PGA 0.001714 0.4445 3.58566
26 2YPI PGA 0.001312 0.45003 3.64372
27 4V15 PLP 0.0002394 0.47919 3.95778
28 1TRD PGH 0.002125 0.41672 4
29 3OIX FMN 0.01108 0.40503 4.05797
30 3KA2 2NC 0.04112 0.40258 4.4335
31 4UTU LRY 0.007539 0.40557 4.80349
32 3OVR 5SP 0.0008401 0.40958 4.82456
33 1Q6O LG6 0.002076 0.42663 5.09259
34 4YMZ 13P 0.00182 0.44854 5.17928
35 3CTL S6P 0.003057 0.42536 5.19481
36 1DQX BMP 0.005939 0.41412 5.24345
37 2RJH DCS 0.003558 0.41118 5.27704
38 2Y88 2ER 0.0004473 0.48618 5.32787
39 4BI7 PGA 0.003249 0.40431 5.44747
40 3WQD PLP 999 0.004075 0.40739 5.89744
41 1SW0 PGA 0.002039 0.43599 6.04839
42 1FQK ALF 0.01016 0.42193 6.76923
43 5TCI MLI 0.003915 0.44227 6.88406
44 1V3S ATP 0.006933 0.40928 6.89655
45 1NVM OXL 0.009519 0.40749 7.24638
46 1LYX PGA 0.001586 0.42786 8.06452
47 3PNQ 2HA 0.01097 0.4122 8.96359
48 3GLC R5P 0.002196 0.43449 9.15254
49 3ZJX BOG 0.007504 0.42849 9.68858
50 3TAO PGH 0.0009207 0.4295 10.1124
51 3MI2 PFU 0.01154 0.42955 10.3943
52 2FLI DX5 0.0008045 0.45356 10.9091
53 2QCD U5P 0.003908 0.42054 11.5385
54 5CSS G3P 0.000573 0.47307 11.9469
55 4WGF HX2 0.01825 0.40686 12.1951
56 3EXS 5RP 0.00248 0.43685 13.1222
57 2F6U CIT 0.007305 0.42385 13.2479
58 1W8S FBP 0.001953 0.42297 15.2091
59 1X1Z BMP 0.005129 0.44709 20.6349
60 1TUF AZ1 0.00000001119 0.56432 35.7143
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