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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: 62
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 F0G 0.564516 0.865385
12 MPM 0.564516 0.814815
13 FEV 0.555556 0.803571
14 KOU 0.555556 0.836364
15 HCP 0.546875 0.77193
16 EVM 0.546875 0.821429
17 6DF 0.545455 0.811321
18 PXL 0.541667 0.659574
19 Z98 0.537313 0.75
20 PXP 0.537037 0.862745
21 PMP 0.527273 0.767857
22 P0P 0.527273 0.916667
23 PL6 0.522388 0.818182
24 GT1 0.517857 0.830189
25 PFM 0.514706 0.803571
26 FEJ 0.514706 0.851852
27 LLP 0.5 0.737705
28 P70 0.5 0.833333
29 PUS 0.479452 0.707692
30 PL5 0.479452 0.775862
31 MPL 0.473684 0.836364
32 PLG 0.46875 0.75
33 IN5 0.46875 0.758621
34 P89 0.466667 0.714286
35 PLP PUT 0.463768 0.672131
36 EQJ 0.460526 0.725806
37 5DK 0.460526 0.725806
38 O1G 0.454545 0.75
39 PLT 0.439024 0.762712
40 X04 0.431034 0.851852
41 PDD 0.426471 0.762712
42 PP3 0.426471 0.762712
43 PDA 0.426471 0.762712
44 P1T 0.426471 0.714286
45 33P 0.42029 0.745763
46 IK2 0.42029 0.714286
47 TLP 0.414286 0.793103
48 2BK 0.414286 0.793103
49 PLS 0.414286 0.779661
50 2BO 0.414286 0.793103
51 5PA 0.414286 0.714286
52 PMH 0.414286 0.619718
53 9TD 0.413793 0.671642
54 PLP 999 0.410959 0.796296
55 PPD 0.408451 0.75
56 C6P 0.408451 0.75
57 QLP 0.405405 0.681818
58 MP5 0.403509 0.666667
59 PLA 0.402778 0.703125
60 PY5 0.402778 0.703125
61 HEY 0.4 0.703125
62 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 with APoc: 129
This union binding pocket(no: 1) in the query (biounit: 2oo0.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5J5R 6G1 1.27389
2 5J5R IMP 1.27389
3 5X8G S0N 1.27389
4 1VFS DCS 1.29534
5 6BKA FMN 1.3369
6 4ZM4 P3B 1.34228
7 3BW2 FMN 1.35501
8 4WZH FMN 1.44092
9 3CV7 NAP 1.53846
10 3CV7 C2U 1.53846
11 3LJU IP9 1.5544
12 2P3V SRT 1.5625
13 3C3N FMN 1.60256
14 1BXG HCI 1.68539
15 1C1D PHE 1.69014
16 3MJY IJZ 1.7341
17 3MJY FMN 1.7341
18 4A22 TD4 1.74419
19 1F76 ORO 1.78571
20 1OVD ORO 1.92926
21 1OVD FMN 1.92926
22 2BTM PGA 1.98413
23 4CZG QH3 2.01149
24 4CZG ADP 2.01149
25 1EIX BMQ 2.04082
26 4JEJ 1GP 2.04918
27 1M5W DXP 2.05761
28 4R0M FA5 2.12314
29 4TR9 ASP TRP ASN 2.16802
30 2BLE 5GP 2.17984
31 2YI0 YI0 2.18341
32 1FDJ 13P 2.20386
33 3B0P FMN 2.28571
34 2Q3O FMN 2.30179
35 1ME8 RVP 2.33546
36 1ZFJ IMP 2.33546
37 1VP5 NAP 2.34899
38 4M52 M52 2.36052
39 2WGV CIT 2.41935
40 1DBT U5P 2.51046
41 2VD9 EPC 2.55754
42 2VD9 IN5 2.55754
43 2C6Q NDP 2.5641
44 2C6Q IMP 2.5641
45 3WCZ NAP 2.5974
46 1OKE BOG 2.79188
47 1ZUA TOL 2.83912
48 1ZUA NAP 2.83912
49 6BVE PGA 2.85714
50 2Q8Z NUP 2.92398
51 1PVN MZP 2.92553
52 3KRB NAP 2.99401
53 2Z6I FMN 3.01205
54 4Q4K FMN 3.08123
55 1NIU DCS 3.09278
56 4NAE 1GP 3.11111
57 5A5W GUO 3.16206
58 4YNU FAD 3.18471
59 4YNU LGC 3.18471
60 5EYW PGA 3.21285
61 3H4L ANP 3.26975
62 4NFE BEN 3.37553
63 4EWN 0VR 3.55731
64 1QDS PGA 3.58566
65 2BGS NDP 3.60934
66 1VA6 ADP 3.60934
67 1VA6 P2S 3.60934
68 2YPI PGA 3.64372
69 5A89 FMN 3.84615
70 5A89 ADP 3.84615
71 4V15 PLP 3.95778
72 1TRD PGH 4
73 5FAG PPI 4.14634
74 4LOO SB4 4.15512
75 2X32 OTP 4.46927
76 1KNM LAT 4.61538
77 5ZI9 FLC 4.61538
78 1MI3 NAD 4.65839
79 1ADO 13P 4.6832
80 2X1E X1E 4.7619
81 4UTU LRY 4.80349
82 4UTW RFW 4.80349
83 3OVR 5SP 4.82456
84 1Q6O LG6 5.09259
85 4YMZ 13P 5.17928
86 3CTL S6P 5.19481
87 1DQX BMP 5.24345
88 5AHM IMP 5.25
89 2RJH DCS 5.27704
90 2Y88 2ER 5.32787
91 4BI7 PGA 5.44747
92 3WQD PLP 999 5.89744
93 4I9A NCN 5.90278
94 1SW0 PGA 6.04839
95 4IXH IMP 6.09418
96 5AHN IMP 6.36943
97 4LUT DCS 6.49351
98 3O3R NAP 6.64557
99 5TCI MLI 6.88406
100 5YJS SAL 6.92308
101 4O9S 2RY 6.97674
102 1Y7I SAL 7.08955
103 2XZ9 PYR 7.09877
104 3UWV 2PG 7.66284
105 3W9Z FMN 7.76398
106 3N9R TD3 7.81759
107 2JK0 ASP 8
108 1LYX PGA 8.06452
109 4CNK MEU 8.18414
110 3GLC R5P 9.15254
111 4HKP TKW 9.29487
112 4HKP 16B 9.29487
113 4GK9 MAN BMA MAN MAN MAN 10.0358
114 3TAO PGH 10.1124
115 3MI2 PFU 10.3943
116 2FLI DX5 10.9091
117 2QCD U5P 11.5385
118 5CSS G3P 11.9469
119 5XFV FMN 12.2754
120 3EXS 5RP 13.1222
121 2F6U CIT 13.2479
122 1MFI FHC 14.0351
123 3HUJ AGH 14.3541
124 1W8S FBP 15.2091
125 4C2W ANP 15.3846
126 1LOR BMP 17.5439
127 1X1Z BMP 20.6349
128 3RNM FAD 29.3103
129 1TUF AZ1 35.7143
Pocket No.: 2; Query (leader) PDB : 2OO0; Ligand: XAP; Similar sites found with APoc: 45
This union binding pocket(no: 2) in the query (biounit: 2oo0.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1WCQ DAN 1.69851
2 4Z87 5GP 2.12314
3 3FAL LO2 2.89256
4 1ZHX HC3 2.96804
5 1GPM CIT 2.9724
6 1EUS DAN 3.0137
7 4H69 10Y 3.09278
8 4OYA 1VE 3.19149
9 5HV0 AKG 3.22581
10 5TFZ 7BC 3.33333
11 3I59 N6R 3.61446
12 3AKI AH8 3.63248
13 6AYI C3G 4.0201
14 5ECP JAA 4.03587
15 4XDY NAI 4.14201
16 1EHI ADP 4.24403
17 2ZWA SAH 4.24628
18 4MV1 ADP 4.70085
19 6CDG PRO GLY LEU TRP LYS SER 5.38922
20 5K13 6Q7 5.69106
21 4GVS F4M 5.6962
22 6G33 5ID 5.8997
23 1DKF BMS 5.95745
24 4H6B 10X 6.15385
25 1KJ1 MAN 6.42202
26 3GGF GVD 6.97674
27 5L13 6ZE 7.00637
28 1N9L FMN 7.33945
29 3IIJ ADP 8.33333
30 3KIF GDL 8.49057
31 4BG1 IVL 8.52713
32 4BG1 OGA 8.52713
33 2BF6 SIA 10.4677
34 4R81 FMN 12.6214
35 5UMY TNN 12.8571
36 5BVE 4VG 13.0194
37 5K2M ADP 13.2075
38 5VM6 9EG 14.5985
39 2HKA C3S 16.1538
40 3KFF XBT 17.284
41 3KFF ZBT 17.284
42 4AZP A9M 17.3913
43 5C2N NAG 25
44 4CYD CMP 33.3333
45 1TUF AZ1 35.7143
Pocket No.: 3; Query (leader) PDB : 2OO0; Ligand: XAP; Similar sites found with APoc: 17
This union binding pocket(no: 3) in the query (biounit: 2oo0.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5HWO HMG 1.42857
2 1VPV PLM 1.66667
3 1TL2 NDG 3.38983
4 3L0E G58 3.95257
5 1T36 ADP 4.03397
6 5ECP ATP 4.03587
7 3VPB ADP 4.60993
8 2GMH FAD 4.88323
9 5GOO FRU 4.98915
10 4DM8 REA 6.36704
11 1FCZ 156 6.80851
12 1DL5 SAH 6.94006
13 3Q9T FAY 7.431
14 6HDT BTN 7.5188
15 1GT4 UNA 8.1761
16 1XPM CAA 9.84848
17 4ZOH MCN 14.881
Pocket No.: 4; Query (leader) PDB : 2OO0; Ligand: PLP; Similar sites found with APoc: 49
This union binding pocket(no: 4) in the query (biounit: 2oo0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1BW9 PPY 1.68539
2 1V1A ADP 1.94175
3 3G6M CFF 1.97044
4 2RDE C2E 1.99203
5 5EJL C2E 2.01613
6 3G5D 1N1 2.0979
7 1KC7 PPR 2.12314
8 4XH0 ADP 2.23325
9 2W92 NGT 2.33546
10 2VVL FAD 2.33546
11 1JQ3 AAT 2.36486
12 4KBA 1QM 2.41692
13 5IUW IAC 2.76008
14 4COQ SAN 2.83401
15 6BQC LOP 2.87206
16 2Z6J FMN 3.01205
17 4X5S AZM 3.01724
18 3RHJ NAP 3.39703
19 6GVZ CHO 3.60656
20 3KVY R2B 3.8835
21 4WHZ 3NL 3.8961
22 6B5G CQY 4.03397
23 1R27 MGD 4.03397
24 5K4W THR 4.04984
25 5K4W NAI 4.04984
26 3OIX FMN 4.05797
27 4HZO COA 4.08805
28 6GNA FAD 4.16667
29 3R7F CP 4.27632
30 2X34 UQ8 4.41989
31 3TUR DGL 4.52962
32 1T3Q FAD 5.35714
33 5CIC 51R 5.55556
34 5Y6Q FAD 5.75758
35 4XDA ADP 6.47249
36 1FQK ALF 6.76923
37 1V3S ATP 6.89655
38 1NVM OXL 7.24638
39 5T2Z 017 8.08081
40 3PNQ 2HA 8.96359
41 4F8L AES 8.96552
42 1Q7L GLY 9.09091
43 3ZJX BOG 9.68858
44 2JIG PD2 10.7143
45 4WGF HX2 12.1951
46 3HRD FAD 15
47 1EP2 ORO 16.092
48 1EP2 FMN 16.092
49 4YSX FAD 27.1277
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