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Receptor
PDB id Resolution Class Description Source Keywords
2P4T 1.15 Å EC: 1.5.1.3 STRUCTURE OF THE Q67H MUTANT OF R67 DIHYDROFOLATE REDUCTASE- NADP+ COMPLEX REVEALS A NOVEL COFACTOR BINDING MODE ESCHERICHIA COLI BACTERIAL INFECTIONS CRYSTAL STRUCTURE FOLATE METABOLISM NADP+ R67 DHFR SYMMETRIC BINDING TRIMETHOPRIM-RESISTANCEOXIDOREDUCTASE
Ref.: STRUCTURE OF THE Q67H MUTANT OF R67 DIHYDROFOLATE REDUCTASE-NADP+ COMPLEX REVEALS A NOVEL COFACTOR BINDING MODE. PROTEIN SCI. V. 16 1063 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP A:157;
Valid;
none;
Kd = 0.027 uM
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P4T 1.15 Å EC: 1.5.1.3 STRUCTURE OF THE Q67H MUTANT OF R67 DIHYDROFOLATE REDUCTASE- NADP+ COMPLEX REVEALS A NOVEL COFACTOR BINDING MODE ESCHERICHIA COLI BACTERIAL INFECTIONS CRYSTAL STRUCTURE FOLATE METABOLISM NADP+ R67 DHFR SYMMETRIC BINDING TRIMETHOPRIM-RESISTANCEOXIDOREDUCTASE
Ref.: STRUCTURE OF THE Q67H MUTANT OF R67 DIHYDROFOLATE REDUCTASE-NADP+ COMPLEX REVEALS A NOVEL COFACTOR BINDING MODE. PROTEIN SCI. V. 16 1063 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 2RK2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1VIF - FOL C19 H19 N7 O6 c1cc(ccc1C....
3 2RK1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2P4T Kd = 0.027 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2RK2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1VIF - FOL C19 H19 N7 O6 c1cc(ccc1C....
3 2RK1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2P4T Kd = 0.027 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2RK2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1VIF - FOL C19 H19 N7 O6 c1cc(ccc1C....
3 2RK1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2P4T Kd = 0.027 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 123
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 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P4T; Ligand: NAP; Similar sites found with APoc: 63
This union binding pocket(no: 1) in the query (biounit: 2p4t.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4NYT PC None
2 2P3C 3TL None
3 2P3B 3TL None
4 3SM2 478 None
5 6C8X BVR None
6 3CH6 NAP None
7 3CH6 311 None
8 1OJZ NAD None
9 1DTP APU None
10 6FIV 3TL None
11 3QDV NDG None
12 3M6P BB2 None
13 6MJ7 ARG None
14 4P86 5GP None
15 2OFE NAG None
16 4Z2S NDG None
17 4Z2S NAG None
18 2WBV SIA None
19 1U1I NAD None
20 1KUV CA5 3.22581
21 2ED4 FAD 3.22581
22 4BUY F37 3.22581
23 5NWD 9C8 3.22581
24 1ELI PYC 3.22581
25 1PVC ILE SER GLU VAL 4.83871
26 2BVE PH5 4.83871
27 2J0B UDP 6.45161
28 1GZF ADP 6.45161
29 1GZF NAD 6.45161
30 1K4M NAD 8.06452
31 1USF NAP 8.06452
32 4C2C ALA ALA ALA 8.06452
33 1USF FMN 8.06452
34 1RZ0 FAD 8.06452
35 1RZ1 FAD 8.06452
36 4ZA8 4LU 9.67742
37 4ZA8 FZZ 9.67742
38 4ZA8 F5C 9.67742
39 5T2Z 017 9.67742
40 4LO6 SIA GAL 9.67742
41 2Z3U CRR 9.67742
42 3CL5 SIO 11.2903
43 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 11.2903
44 3BNK FMN 11.2903
45 3NW7 LGV 11.2903
46 5HI5 63Q 11.2903
47 1JOC ITP 12.9032
48 5LYH 7B8 12.9032
49 4PYW ACE THR THR ALA ILE NH2 12.9032
50 3SJK LYS PRO VAL LEU ARG THR ALA 14.5161
51 1XK9 P34 16.129
52 3HRD NIO 16.129
53 5G5G FAD 16.129
54 3ZOD FMN 17.7419
55 3ZOD HQE 17.7419
56 1FS5 16G 19.3548
57 1TOX NAD 19.3548
58 4ZAC 4LU 19.3548
59 3B82 NAD 20.9677
60 5H86 BCO 25.8065
61 4U8P UDP 32.2581
62 4U8P FDA 32.2581
63 5BUK FAD 33.871
Pocket No.: 2; Query (leader) PDB : 2P4T; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2p4t.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2P4T; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2p4t.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2P4T; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2p4t.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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