Receptor
PDB id Resolution Class Description Source Keywords
1PZ1 2.2 Å EC: 1.-.-.- STRUCTURE OF NADPH-DEPENDENT FAMILY 11 ALDO-KETO REDUCTASE AKR11B(HOLO) BACILLUS SUBTILIS BETA-ALPHA BARREL ALDO-KETO REDUCTASE TIM BARREL OXIDOREDUCTASE
Ref.: STRUCTURAL AND CATALYTIC DIVERSITY IN THE TWO FAMILY 11 ALDO-KETO REDUCTASES J.MOL.BIOL. V. 337 661 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP A:500;
B:501;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PZ1 2.2 Å EC: 1.-.-.- STRUCTURE OF NADPH-DEPENDENT FAMILY 11 ALDO-KETO REDUCTASE AKR11B(HOLO) BACILLUS SUBTILIS BETA-ALPHA BARREL ALDO-KETO REDUCTASE TIM BARREL OXIDOREDUCTASE
Ref.: STRUCTURAL AND CATALYTIC DIVERSITY IN THE TWO FAMILY 11 ALDO-KETO REDUCTASES J.MOL.BIOL. V. 337 661 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1PZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1PZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 1PZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
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 : 1PZ1; Ligand: NAP; Similar sites found: 54
This union binding pocket(no: 1) in the query (biounit: 1pz1.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2P3V SRT 0.04791 0.40242 0.78125
2 2QCD U5P 0.007649 0.40671 1.15385
3 4EZD SEY 0.01826 0.41715 1.8018
4 3UIM ANP 0.009655 0.40875 2.14724
5 2XZ9 PYR 0.0265 0.41099 2.16049
6 1DQX BMP 0.006827 0.40573 2.24719
7 1Q6O LG6 0.01076 0.41003 2.31481
8 1KC7 PPR 0.01433 0.42293 2.4024
9 2Q8Z NUP 0.003418 0.41223 2.7027
10 4WH9 3M8 0.01699 0.42718 2.73224
11 4JEJ 1GP 0.003806 0.43953 2.86885
12 1M5W DXP 0.01266 0.42677 2.88066
13 1WOQ BGC 0.0271 0.40139 2.99625
14 3R4Z GLA 0.02825 0.41004 3.003
15 4C2C ALA ALA ALA 0.02221 0.40858 3.003
16 3OVR 5SP 0.004642 0.40976 3.07018
17 4HKP TKW 0.006402 0.40389 3.20513
18 4GK9 MAN BMA MAN MAN MAN 0.03953 0.40352 3.58423
19 3QMN A3P 0.02884 0.41077 3.87597
20 1OFZ FUC 0.02356 0.41405 4.16667
21 3LTW HLZ 0.03751 0.40079 4.64286
22 3UXM 0DN 0.03717 0.40198 5.21327
23 1GVF PGH 0.007939 0.43746 5.24476
24 1UYY BGC BGC 0.03643 0.40245 5.34351
25 1F4X MGS 0.009541 0.43232 5.71429
26 3EXS 5RP 0.0223 0.40566 8.1448
27 4NAE 1GP 0.006619 0.44478 9.33333
28 5W3X ACO 0.03958 0.40144 15
29 1MI3 NAD 0.0000007472 0.50965 22.9814
30 3CAQ NDP 0.00000003046 0.48105 23.3129
31 1FRB ZST 0.00000002214 0.50582 23.4921
32 1AFS NAP 0.0000001217 0.55224 25.6966
33 3CV7 NAP 0.0000000165 0.52716 25.8462
34 3CV7 C2U 0.00000001835 0.51936 25.8462
35 3CV6 NAP 0.0000001249 0.49833 26.3158
36 3CV6 HXS 0.0000001374 0.49165 26.3158
37 4IJR NDP 0.000000008256 0.61216 26.4264
38 4H8N NDP 0.000001895 0.51689 26.7742
39 1M9H NAD 0.00000003463 0.58901 26.9784
40 3KRB NAP 0.000000004378 0.63864 27.3273
41 2WZM NA7 0.00003351 0.51516 27.5618
42 1ZUA NAP 0.00000005381 0.44305 29.0221
43 1ZUA TOL 0.00000005381 0.44305 29.0221
44 3NTY NAP 0.00000001086 0.51863 29.1022
45 3NTY 5P3 0.00000001202 0.51129 29.1022
46 1EKO NAP 0.00000001073 0.5036 30.1587
47 1EKO I84 0.00000001174 0.49743 30.1587
48 5AZ1 NDP 0.0000001603 0.56347 30.3303
49 1VBJ NAP 0.000000002909 0.62946 34.8754
50 2BGS NDP 0.000000003759 0.64617 40.5405
51 1ZGD NAP 0.00000001397 0.61878 41.9872
52 1VP5 NAP 0.000000007676 0.61359 44.2953
53 4JTA NAP 0.000000002173 0.58774 46.2462
54 1EXB NDP 0.000000001891 0.59122 46.3855
Pocket No.: 2; Query (leader) PDB : 1PZ1; Ligand: NAP; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 1pz1.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VKX T3 0.01407 0.42124 None
2 1KJ1 MAN 0.0256 0.41718 1.83486
3 1IZO PAM 0.036 0.40007 2.4024
4 3N9R TD3 0.02796 0.40199 3.25733
5 1MVQ MMA 0.02667 0.40303 3.38983
6 3P13 RIP 0.02437 0.41588 4.86111
7 1M6P M6P 0.04066 0.40115 5.26316
8 2FJK 13P 0.02599 0.40359 6.22951
9 1DBT U5P 0.00813 0.41017 11.7155
10 1VBJ CIT 0.004882 0.44289 34.8754
Feedback