Receptor
PDB id Resolution Class Description Source Keywords
4B4U 1.45 Å EC: 1.5.1.5_3.5.4.9 CRYSTAL STRUCTURE OF ACINETOBACTER BAUMANNII N5, N10-METHYLENETETRAHYDROFOLATE DEHYDROGENASE-CYCLOHYDROLASE C OMPLEXED WITH NADP COFACTOR ACINETOBACTER BAUMANNII ATCC 19606 OXIDOREDUCTASE
Ref.: ACINETOBACTER BAUMANNII FOLD LIGAND COMPLEXES; POTE INHIBITORS OF FOLATE METABOLISM AND A RE-EVALUATION LY374571 STRUCTURE. FEBS J. V. 279 4350 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1283;
A:1284;
A:1285;
B:1283;
B:1284;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
EDO A:1286;
A:1287;
B:1285;
B:1286;
B:1287;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NAP A:1001;
B:1001;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
PEG A:1288;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B4U 1.45 Å EC: 1.5.1.5_3.5.4.9 CRYSTAL STRUCTURE OF ACINETOBACTER BAUMANNII N5, N10-METHYLENETETRAHYDROFOLATE DEHYDROGENASE-CYCLOHYDROLASE C OMPLEXED WITH NADP COFACTOR ACINETOBACTER BAUMANNII ATCC 19606 OXIDOREDUCTASE
Ref.: ACINETOBACTER BAUMANNII FOLD LIGAND COMPLEXES; POTE INHIBITORS OF FOLATE METABOLISM AND A RE-EVALUATION LY374571 STRUCTURE. FEBS J. V. 279 4350 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4B4W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4B4U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4B4V - L34 C20 H21 N7 O7 c1cc(ccc1C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4B4W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4B4U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4B4V - L34 C20 H21 N7 O7 c1cc(ccc1C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1DIA Ki = 455 uM L24 C21 H25 N5 O6 c1cc(ccc1C....
2 1A4I - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 1DIG Ki = 431 uM L37 C17 H19 N7 O7 c1cc(ccc1C....
4 3NGL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 4CJX - 9L9 C17 H19 N7 O7 c1cc(ccc1C....
6 4B4W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 4B4U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 4B4V - L34 C20 H21 N7 O7 c1cc(ccc1C....
9 5TC4 ic50 = 663 nM L34 C20 H21 N7 O7 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B4U; Ligand: NAP; 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: 4b4u.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4B4U; Ligand: NAP; Similar sites found: 75
This union binding pocket(no: 2) in the query (biounit: 4b4u.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KYQ NAD 0.00591 0.42515 1.09489
2 1A5Z NAD 0.003339 0.42268 1.32013
3 1UPR 4IP 0.03442 0.40065 1.62602
4 3ETG GLU 0.0009899 0.43895 1.65016
5 3ETG NDP 0.001007 0.43865 1.65016
6 3ETG GTP 0.001433 0.42539 1.65016
7 1EZ4 NAD 0.00306 0.41234 1.9802
8 3IHB GLU 0.03569 0.40543 1.9802
9 3H8V ATP 0.006969 0.41836 2.05479
10 2YVF NAD 0.004561 0.41782 2.31023
11 2YVF FAD 0.004507 0.41733 2.31023
12 2FZW NAD 0.0032 0.41097 2.31023
13 2YVJ NAI 0.01131 0.40875 2.31023
14 1NYT NAP 0.00381 0.41129 2.58303
15 1MUU NAD 0.005099 0.40613 2.9703
16 1ZMD NAI 0.008196 0.40034 2.9703
17 1V6A TRE 0.001559 0.48475 3.30033
18 1LTH NAD 0.001666 0.42903 3.30033
19 3OJO NAD 0.004582 0.41374 3.30033
20 1LDM NAD 0.002085 0.41078 3.30033
21 1J49 NAD 0.003413 0.40515 3.30033
22 2ADD SUC 0.04744 0.4021 3.30033
23 3WLE NAD 0.003837 0.40073 3.30033
24 4J4H NAI 0.001828 0.4232 3.4749
25 4J4H 1J1 0.001828 0.4232 3.4749
26 4JK3 NAD 0.0003866 0.41445 3.4749
27 3BP1 GUN 0.009362 0.43351 3.7931
28 1GQ2 NAP 0.001215 0.42249 3.9604
29 1PL6 NAD 0.01254 0.40072 3.9604
30 1O6Z NAD 0.002085 0.425 4.29043
31 1O0S NAI 0.005907 0.40907 4.29043
32 4OPC FDA 0.01557 0.41129 4.62046
33 1GV0 NAD 0.001513 0.40447 4.62046
34 1P77 ATR 0.008516 0.44236 5.14706
35 4RDH AMP 0.002519 0.44645 5.20833
36 1OMO NAD 0.0007801 0.44268 5.28053
37 5U8U FAD 0.002445 0.43081 5.61056
38 2HJR APR 0.003404 0.41919 5.61056
39 5M67 3D1 0.005365 0.40672 5.61056
40 5M67 ADE 0.006046 0.40469 5.61056
41 5M67 NAD 0.006391 0.40374 5.61056
42 3CGD COA 0.01689 0.40279 5.94059
43 3CGD FAD 0.01689 0.40279 5.94059
44 2JHF NAD 0.009014 0.43189 6.27063
45 1X7D NAD 0.00108 0.42447 6.27063
46 2IZ1 ATR 0.001158 0.49053 6.60066
47 4MP8 NAD 0.0002724 0.44505 6.60066
48 1LVL NAD 0.003504 0.42503 6.60066
49 1UXG NAD 0.001167 0.42245 6.60066
50 1X14 NAD 0.004128 0.43241 6.93069
51 1M2Z BOG 0.04312 0.40817 7.00389
52 3B1F NAD 0.00825 0.40577 7.26073
53 5GZ6 NDP 0.00296 0.42824 7.59076
54 5GZ6 7C3 0.00301 0.42144 7.59076
55 5H81 NAP 0.004214 0.41833 7.59076
56 4BVA NDP 0.0007617 0.41891 7.92079
57 4BVA T3 0.001555 0.41774 7.92079
58 4OKD GLC GLC GLC 0.04572 0.40254 7.92079
59 2DT5 NAD 0.002489 0.41045 8.05687
60 2NVK NAP 0.001769 0.47886 8.91089
61 2CDC NAP 0.001145 0.44416 8.91089
62 1EBF NAD 0.0001753 0.42033 8.91089
63 1VI2 NAD 0.01071 0.40088 9.33333
64 3ICS ADP 0.01222 0.42114 9.90099
65 2VHW NAI 0.002773 0.40602 9.90099
66 2GV8 NDP 0.008245 0.40023 9.90099
67 3CYQ AMU 0.02829 0.41659 10.1449
68 5N53 8NB 0.01556 0.43044 10.7692
69 4K28 NAD 0.00298 0.41563 10.7807
70 1TUU ADP 0.03552 0.40895 11.5512
71 1T26 NAI 0.002416 0.41469 11.8812
72 1LSS NAD 0.008481 0.40819 15
73 1DJN ADP 0.007236 0.40535 15.5116
74 4II2 ATP 0.0117 0.40203 20.4819
75 2HK9 ATR 0.003887 0.45049 27.6364
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