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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;
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743.405 C21 H28 N7 O17 P3 c1cc(...
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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 318 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 280 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 187 families.
1 1PZ1 - 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 : 1PZ1; Ligand: NAP; Similar sites found with APoc: 85
This union binding pocket(no: 1) in the query (biounit: 1pz1.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZHS NAG NAG BMA MAN MAN None
2 2P3V SRT 0.78125
3 2QCD U5P 1.15385
4 4EZD SEY 1.8018
5 5AHN IMP 2.1021
6 3B6C SDN 2.13675
7 3UIM ANP 2.14724
8 2XZ9 PYR 2.16049
9 1DQX BMP 2.24719
10 1Q6O LG6 2.31481
11 1KC7 PPR 2.4024
12 5XHA FRU 2.4024
13 2Q8Z NUP 2.7027
14 4WH9 3M8 2.73224
15 4JEJ 1GP 2.86885
16 1M5W DXP 2.88066
17 1WOQ BGC 2.99625
18 3R4Z GLA 3.003
19 4C2C ALA ALA ALA 3.003
20 5NM7 GLY 3.00752
21 3OVR 5SP 3.07018
22 4HKP TKW 3.20513
23 3N9R TD3 3.25733
24 4GK9 MAN BMA MAN MAN MAN 3.58423
25 1FDJ 13P 3.6036
26 3QMN A3P 3.87597
27 4CSD MFU 4.04412
28 1OFZ FUC 4.16667
29 3K0T BGC 4.1958
30 1B4B ARG 4.22535
31 1P6O HPY 4.34783
32 6F7X MFU 4.44444
33 5GJO PLP 4.5045
34 3LTW HLZ 4.64286
35 3P13 RIP 4.86111
36 3UXM 0DN 5.21327
37 1GVF PGH 5.24476
38 1UYY BGC BGC 5.34351
39 1F4X MGS 5.71429
40 4USI AKG 5.84416
41 6DZN AE3 6.00601
42 3KIH GDL 6.18557
43 2FJK 13P 6.22951
44 3T1A 5MA 6.60661
45 5WXU FLC 6.60661
46 1DCP HBI 6.73077
47 5NNS AKR 8
48 3EXS 5RP 8.1448
49 2FLI DX5 8.18182
50 6BYF CIT 8.23529
51 5A5W GUO 9.09091
52 4NAE 1GP 9.33333
53 3IWK NAD 10.2102
54 5W3X ACO 15
55 5TVF PUT 18.8235
56 1MI3 NAD 22.9814
57 5ZCM NDP DTT 23.1231
58 3CAQ NDP 23.3129
59 1FRB ZST 23.4921
60 1AFS NAP 25.6966
61 3CV7 NAP 25.8462
62 3CV7 C2U 25.8462
63 3CV6 NAP 26.3158
64 3CV6 HXS 26.3158
65 4IJR NDP 26.4264
66 4H8N NDP 26.7742
67 1M9H NAD 26.9784
68 3KRB NAP 27.3273
69 2WZM NA7 27.5618
70 1ZUA TOL 29.0221
71 1ZUA NAP 29.0221
72 3NTY 5P3 29.1022
73 3NTY NAP 29.1022
74 1EKO I84 30.1587
75 1EKO NAP 30.1587
76 1MAR ZST 30.1587
77 1MAR NAP 30.1587
78 5AZ1 NDP 30.3303
79 1VBJ NAP 34.8754
80 5Z6T NAP 39.6396
81 2BGS NDP 40.5405
82 1ZGD NAP 41.9872
83 1VP5 NAP 44.2953
84 4JTA NAP 46.2462
85 1EXB NDP 46.3855
Pocket No.: 2; Query (leader) PDB : 1PZ1; Ligand: NAP; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 1pz1.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3VKX T3 None
2 4UP4 GAL NAG 1.5015
3 6F5W KG1 1.8018
4 1KJ1 MAN 1.83486
5 1IZO PAM 2.4024
6 4LED XXR 2.61194
7 1LOR BMP 2.63158
8 4TQK NAG 4.8048
9 1M6P M6P 5.26316
10 5MB4 NAG 7.20721
11 1DBT U5P 11.7155
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