Receptor
PDB id Resolution Class Description Source Keywords
1GVE 1.38 Å EC: 1.-.-.- AFLATOXIN ALDEHYDE REDUCTASE (AKR7A1) FROM RAT LIVER RATTUS NORVEGICUS OXIDOREDUCTASE ALDO-KETO REDUCTASE AFLATOXIN B1 SUCCINIC SEMIALDEHYDE OXIDOREDUCTASE AKR7 FAMILY
Ref.: THE CRYSTAL STRUCTURE OF RAT LIVER AKR7A1: A DIMERIC MEMBER OF THE ALDO-KETO REDUCTASE SUPERFAMILY J.BIOL.CHEM. V. 277 16285 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:1331;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
GOL A:1329;
A:1330;
B:1328;
B:1329;
B:1330;
B:1331;
B:1332;
B:1333;
B:1334;
B:1335;
B:1336;
B:1337;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAP A:1328;
Valid;
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
1GVE 1.38 Å EC: 1.-.-.- AFLATOXIN ALDEHYDE REDUCTASE (AKR7A1) FROM RAT LIVER RATTUS NORVEGICUS OXIDOREDUCTASE ALDO-KETO REDUCTASE AFLATOXIN B1 SUCCINIC SEMIALDEHYDE OXIDOREDUCTASE AKR7 FAMILY
Ref.: THE CRYSTAL STRUCTURE OF RAT LIVER AKR7A1: A DIMERIC MEMBER OF THE ALDO-KETO REDUCTASE SUPERFAMILY J.BIOL.CHEM. V. 277 16285 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1GVE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2C91 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2BP1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 1GVE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 2C91 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2BP1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 1GVE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Ligand no: 2; 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 : 1GVE; Ligand: NAP; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 1gve.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1D8C GLV 0.02059 0.43364 1.83486
2 5FJJ MAN 0.02324 0.42406 1.83486
3 5THY SAH 0.01184 0.40298 2.44648
4 1X8X TYR 0.03869 0.4005 2.44648
5 3ITA AIC 0.04169 0.41851 2.75229
6 1QDS PGA 0.03911 0.40025 2.78884
7 4UTU LRY 0.0201 0.40792 3.05677
8 4UTW RFW 0.02242 0.4023 3.05677
9 5N9X THR 0.01215 0.42761 3.0581
10 4K91 SIN 0.04235 0.41338 3.36391
11 1GPM AMP 0.02298 0.40012 3.36391
12 3BFF FPM 0.004393 0.41825 3.81679
13 5TVM PUT 0.03753 0.4043 3.85965
14 3HEE R5P 0.01983 0.41949 4.02685
15 3EXS 5RP 0.01544 0.41721 4.0724
16 2BTM PGA 0.02388 0.41523 4.36508
17 4JBL MET 0.01042 0.43882 4.58716
18 5A5W GUO 0.003987 0.40109 4.74308
19 5CSS G3P 0.02349 0.41561 4.86726
20 2WHX ADP 0.03817 0.40949 4.89297
21 4RW3 IPD 0.02202 0.4171 4.96689
22 3B9Q MLI 0.04361 0.40243 4.96689
23 3GLC R5P 0.009742 0.42723 5.08475
24 4YMZ 13P 0.01313 0.42891 5.17928
25 3SJK LYS PRO VAL LEU ARG THR ALA 0.0323 0.41504 5.19878
26 5TCI MLI 0.03307 0.41298 5.50459
27 4I9A NCN 0.01769 0.40404 5.90278
28 5EYW PGA 0.01171 0.43152 6.0241
29 3H0L ADP 0.01456 0.42656 6.11621
30 5F7U GLC GLC 0.04985 0.40564 6.11621
31 1DBT U5P 0.01573 0.40332 6.27615
32 4NAE 1GP 0.004427 0.45897 8.44444
33 1AFS NAP 0.00000003647 0.56207 9.90712
34 1MI3 NAD 0.00000006388 0.57379 9.93789
35 3B0P FMN 0.02044 0.40424 11.0092
36 5AZ1 NDP 0.00000005379 0.59847 12.2324
37 3CW9 AMP 0.02082 0.4007 12.844
38 4IJR NDP 0.00000002626 0.61075 14.6789
39 3CV6 HXS 0.0000001543 0.56571 14.8607
40 3CV6 NAP 0.000000139 0.56571 14.8607
41 2AL2 2PG 0.02352 0.40802 16.5138
42 1EKO NAP 0.0000001275 0.57368 16.8254
43 1EKO I84 0.0000001401 0.57368 16.8254
44 1FRB ZST 0.0000002406 0.50532 18.7302
45 3NTY 5P3 0.0000003455 0.55426 20.4334
46 3NTY NAP 0.0000003169 0.55406 20.4334
47 1M9H NAD 0.00000005133 0.59927 21.5827
48 3CAQ NDP 0.0000005727 0.47724 23.2416
49 4H8N NDP 0.0000001446 0.57606 24.1935
50 2WZM NA7 0.000003513 0.57028 24.735
51 1VP5 NAP 0.00000001749 0.61771 25.1678
52 1ZUA TOL 0.0000006339 0.56066 25.6881
53 1ZUA NAP 0.0000006339 0.56066 25.6881
54 3KRB NAP 0.00000002826 0.56174 26.2997
55 2BGS NDP 0.00000002952 0.57147 27.2171
56 3CV7 NAP 0.0000003321 0.54996 28.3077
57 3CV7 C2U 0.0000003687 0.54996 28.3077
58 1VBJ NAP 0.00000001033 0.62673 30.605
59 1ZGD NAP 0.00000008895 0.5451 32.0513
60 1EXB NDP 0.00000000001286 0.7032 40.6728
61 4JTA NAP 0.00000000002286 0.69411 40.6728
Pocket No.: 2; Query (leader) PDB : 1GVE; Ligand: CIT; Similar sites found: 62
This union binding pocket(no: 2) in the query (biounit: 1gve.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UST FAD 0.008039 0.42948 1.1236
2 3KMZ EQO 0.0375 0.40082 1.8797
3 1YMT DR9 0.007148 0.44473 2.03252
4 3G4G D71 0.02692 0.40376 2.14067
5 4ZOM 4Q3 0.01513 0.41141 2.22222
6 2QZO KN1 0.01674 0.41199 2.32558
7 2BJ4 OHT 0.02212 0.40657 2.38095
8 3ET1 ET1 0.01062 0.42323 2.4055
9 3NV6 CAM 0.008016 0.41914 2.44648
10 3SP6 IL2 0.01127 0.4228 2.45614
11 3KDU NKS 0.02727 0.42365 2.52708
12 5FBN 5WF 0.04966 0.40136 2.58303
13 3JRS A8S 0.01764 0.41293 2.88462
14 3RSC C0T 0.02426 0.40073 2.89157
15 3V49 PK0 0.0162 0.41643 3.00752
16 5JNN 6LM 0.01066 0.42806 3.15789
17 4J7Q B7N 0.0116 0.43572 3.36391
18 2AEL SAZ 0.01629 0.41104 3.66972
19 1XPK HMG 0.04372 0.40294 3.66972
20 3GGO ENO 0.01264 0.44676 3.82166
21 3GGO NAI 0.01264 0.44676 3.82166
22 3B2Q ATP 0.02904 0.40036 3.97554
23 1GQG DCD 0.03152 0.40116 4
24 1ZB6 DIN 0.02658 0.41006 4.23453
25 1ZB6 GST 0.02796 0.41006 4.23453
26 3SQG TP7 0.0189 0.40441 4.28135
27 2UVJ ADA ADA ADA 0.02862 0.40279 4.28135
28 3D5Z FUB AHR AHR 0.01177 0.42089 4.4586
29 3QCP FAD 0.02468 0.4151 4.58716
30 1OLM VTQ 0.04121 0.40262 4.58716
31 5A5W GUO 0.01358 0.44068 4.74308
32 3KFC 61X 0.0376 0.40766 4.74308
33 1YKD CMP 0.00726 0.42721 4.89297
34 2OBD PCW 0.02821 0.41634 5.19878
35 3R9C ECL 0.007888 0.42253 5.8104
36 4JHG ZEA 0.0233 0.40375 6.54762
37 4NMC 2OP 0.04983 0.4048 6.72783
38 1M13 HYF 0.01475 0.43015 7.59494
39 3Q8G PEE 0.04653 0.41629 7.64526
40 2GTE VA 0.01306 0.41947 8.06452
41 1AFS NAP 0.001088 0.49524 9.90712
42 5EPQ OLA 0.01893 0.40491 10.3659
43 3C9U TPP 0.00992 0.4439 10.3976
44 4LIX AG8 0.02564 0.40727 11.315
45 2PRG BRL 0.02204 0.40545 12.5
46 3CV6 NAP 0.001065 0.50465 14.8607
47 3CV6 HXS 0.001115 0.50465 14.8607
48 1EKO I84 0.003145 0.48403 16.8254
49 1EKO NAP 0.003027 0.48403 16.8254
50 3NTY 5P3 0.001673 0.49495 20.4334
51 3NTY NAP 0.02024 0.43162 20.4334
52 1ZUA TOL 0.005997 0.47392 25.6881
53 1ZUA NAP 0.005997 0.47392 25.6881
54 3KRB NAP 0.003261 0.46796 26.2997
55 2BGS NDP 0.003175 0.47065 27.2171
56 3CV7 NAP 0.005276 0.46308 28.3077
57 3CV7 C2U 0.005635 0.46256 28.3077
58 1VBJ CIT 0.002617 0.43943 30.605
59 1ZGD NAP 0.0153 0.42619 32.0513
60 1FM9 570 0.02976 0.41443 44
61 4MGB XDH 0.01244 0.41781 46.1538
62 3OLL EST 0.01053 0.41844 47.3684
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