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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 318 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 280 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 187 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: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Ligand no: 2; 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 : 1GVE; Ligand: NAP; Similar sites found with APoc: 123
This union binding pocket(no: 1) in the query (biounit: 1gve.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1B4B ARG None
2 5YF9 NIO 1.22324
3 5LNW HG3 1.26582
4 5LNW RP5 1.26582
5 1D8C GLV 1.83486
6 5FJJ MAN 1.83486
7 1TRD PGH 2
8 3RK1 ATP 2.1097
9 6EGU 43Y 2.14067
10 5KZD RCJ 2.38908
11 6CIB ADP 2.44648
12 5THY SAH 2.44648
13 1X8X TYR 2.44648
14 6CI7 ACP 2.44648
15 2Q8Z NUP 2.63158
16 5ZI9 FLC 2.69231
17 3K5I AIR 2.72953
18 3ITA AIC 2.75229
19 1QDS PGA 2.78884
20 6D5V FVY 2.99401
21 6D5J FV4 2.99401
22 6D5L FW7 2.99401
23 6D56 FVM 2.99401
24 6D59 FVJ 2.99401
25 6D5E FVG 2.99401
26 4UTU LRY 3.05677
27 4UTW RFW 3.05677
28 5N9X THR 3.0581
29 1JOC ITP 3.2
30 4K91 SIN 3.36391
31 1GPM AMP 3.36391
32 2DC1 CIT 3.38983
33 2V2G BEZ 3.43348
34 1CFV E3G 3.53982
35 6BVE PGA 3.67347
36 4CSD MFU 3.67647
37 3TAO PGH 3.74532
38 3BFF FPM 3.81679
39 5TVM PUT 3.85965
40 4BI7 PGA 3.89105
41 3A23 GAL 3.97554
42 3HEE R5P 4.02685
43 3EXS 5RP 4.0724
44 1T3D CYS 4.15225
45 5A04 BGC 4.28135
46 1QH9 LAC 4.31034
47 2BTM PGA 4.36508
48 1SW0 PGA 4.43548
49 2O66 FLC 4.44444
50 4JBL MET 4.58716
51 5A5W GUO 4.74308
52 5CSS G3P 4.86726
53 1AMU AMP 4.89297
54 2WHX ADP 4.89297
55 4JEJ 1GP 4.91803
56 2RIF AMP 4.96454
57 4RW3 IPD 4.96689
58 3B9Q MLI 4.96689
59 1PVC ILE SER GLU VAL 5.04202
60 3GLC R5P 5.08475
61 2F6U CIT 5.12821
62 4YMZ 13P 5.17928
63 4USI AKG 5.19481
64 1QPR PPC 5.19878
65 3SJK LYS PRO VAL LEU ARG THR ALA 5.19878
66 3A16 PXO 5.19878
67 5X7Q GLC GLC 5.19878
68 1W8S FBP 5.19878
69 5TCI MLI 5.50459
70 2EW5 Y12 5.50459
71 1Q6O LG6 5.55556
72 6GVZ CHO 5.57377
73 4I9A NCN 5.90278
74 1DQX BMP 5.99251
75 5EYW PGA 6.0241
76 3H0L ADP 6.11621
77 5F7U GLC GLC 6.11621
78 1DBT U5P 6.27615
79 1WLJ U5P 6.34921
80 5AHN IMP 6.42202
81 2W5P CL8 6.71141
82 2YPI PGA 7.28745
83 5ZA2 NXL 7.33945
84 5N26 CPT 8.24176
85 4NAE 1GP 8.44444
86 5YRV 5AD 8.5
87 2Z6I FMN 9.48012
88 6FA4 D1W 9.82659
89 1AFS NAP 9.90712
90 1MI3 NAD 9.93789
91 3B0P FMN 11.0092
92 1LNX URI 11.1111
93 5AZ1 NDP 12.2324
94 3CW9 AMP 12.844
95 4IJR NDP 14.6789
96 3CV6 NAP 14.8607
97 3CV6 HXS 14.8607
98 2AL2 PEP 16.5138
99 2AL2 2PG 16.5138
100 1EKO NAP 16.8254
101 1EKO I84 16.8254
102 1MAR ZST 17.4603
103 1MAR NAP 17.4603
104 1FRB ZST 18.7302
105 5Z6T NAP 18.9602
106 3NTY NAP 20.4334
107 3NTY 5P3 20.4334
108 1M9H NAD 21.5827
109 5ZCM NDP DTT 21.7125
110 3CAQ NDP 23.2416
111 4H8N NDP 24.1935
112 2WZM NA7 24.735
113 1VP5 NAP 25.1678
114 1ZUA NAP 25.6881
115 1ZUA TOL 25.6881
116 3KRB NAP 26.2997
117 2BGS NDP 27.2171
118 3CV7 NAP 28.3077
119 3CV7 C2U 28.3077
120 1VBJ NAP 30.605
121 1ZGD NAP 32.0513
122 1EXB NDP 40.6728
123 4JTA NAP 40.6728
Pocket No.: 2; Query (leader) PDB : 1GVE; Ligand: CIT; Similar sites found with APoc: 148
This union binding pocket(no: 2) in the query (biounit: 1gve.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3UST FAD 1.1236
2 5NI5 8YB 1.73611
3 4KP7 NAP 1.83486
4 4KP7 1UQ 1.83486
5 5KLP IHP 1.83486
6 6ESN BWE 1.87266
7 3KMZ EQO 1.8797
8 5NTW 98N 1.94553
9 1YMT DR9 2.03252
10 1YP0 PEF 2.09205
11 5NTP 98E 2.10084
12 1TIW FAD 2.14067
13 1TIW TFB 2.14067
14 3G4G D71 2.14067
15 1P1M MET 2.14067
16 2QZO KN1 2.32558
17 2BJ4 OHT 2.38095
18 3ET1 ET1 2.4055
19 2QE4 JJ3 2.41935
20 3NV6 CAM 2.44648
21 3HCN CHD 2.44648
22 5EK3 5PK 2.44648
23 3SP6 IL2 2.45614
24 3KDU NKS 2.52708
25 2B4Q NAP 2.53623
26 5FBN 5WF 2.58303
27 4H07 IPH 2.5974
28 5LGA 6VH 2.66667
29 5A8E XTK 2.85714
30 3JRS A8S 2.88462
31 3RSC C0T 2.89157
32 5J6D 6H5 2.9316
33 5UWA 8ND 2.95567
34 3V49 PK0 3.00752
35 3VVY ET 3.09278
36 5JNN 6LM 3.15789
37 1U3R 338 3.3195
38 2YJD YJD 3.33333
39 4J7Q B7N 3.36391
40 4GBD MCF 3.36391
41 5WX3 COA 3.36391
42 4RSE PLM 3.36391
43 5UL5 PLM 3.36391
44 5UL5 8D7 3.36391
45 4NB5 2JT 3.50877
46 1YUC EPH 3.52941
47 3IQE F42 3.53357
48 1D6H COA 3.66972
49 4WT2 3UD 3.66972
50 4JKV 1KS 3.66972
51 2AEL SAZ 3.66972
52 5A8R TP7 3.66972
53 1XPK HMG 3.66972
54 3W5N RAM 3.66972
55 3FAL LO2 3.7594
56 3GGO NAI 3.82166
57 3GGO ENO 3.82166
58 2XIB DFU 3.97554
59 5ICE SAH 3.97554
60 3B2Q ATP 3.97554
61 1GQG DCD 4
62 1ZB6 GST 4.23453
63 1ZB6 DIN 4.23453
64 3SQG TP7 4.28135
65 3P7N FMN 4.28135
66 2UVJ ADA ADA ADA 4.28135
67 6ET8 BWH 4.5045
68 3QCP FAD 4.58716
69 1OLM VTQ 4.58716
70 3WW2 LPK 4.6875
71 5A5W GUO 4.74308
72 3KFC 61X 4.74308
73 4OHU 2TK 4.84429
74 4OHU NAD 4.84429
75 1YKD CMP 4.89297
76 4O4K 2PK 4.89297
77 4N4J HG1 4.89297
78 5TWO 7MV 5.14706
79 3LN0 52B 5.19878
80 2OBD PCW 5.19878
81 2OBD 2OB 5.19878
82 3R9C ECL 5.8104
83 5HZ9 5M8 5.92593
84 5IH1 GDP 6.11621
85 4QJR PIZ 6.12245
86 1ZDT PEF 6.22407
87 6F68 GSH 6.50407
88 6F68 4EU 6.50407
89 4JHG ZEA 6.54762
90 5DJU FMN 6.55738
91 2I0G I0G 6.61479
92 2CIX CEJ 6.68896
93 4NMC 2OP 6.72783
94 2QXL ATP 7.03364
95 1M13 HYF 7.59494
96 2GTE VA 8.06452
97 5CSD ACD 8.1761
98 2B3B BGC 8.25688
99 2B3B GLC 8.25688
100 4KBS PX2 8.37209
101 4WN5 MVC 8.69565
102 1AFS NAP 9.90712
103 1MI3 NAD 9.93789
104 5EPQ OLA 10.3659
105 3C9U TPP 10.3976
106 3RMK BML 10.8434
107 4LIX AG8 11.315
108 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 12
109 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 12.1212
110 5AZ1 NDP 12.2324
111 4OIV XX9 12.3894
112 2PRG BRL 12.5
113 6BR8 6OU 13.4921
114 2QJY SMA 14.1264
115 4IJR NDP 14.6789
116 5HCV 60R 14.786
117 3CV6 HXS 14.8607
118 3CV6 NAP 14.8607
119 2IBZ SMA 15.1515
120 3CXH SMA 15.3846
121 1EKO I84 16.8254
122 1EKO NAP 16.8254
123 1EZV SMA 18.1818
124 1FRB ZST 18.7302
125 5Z6T NAP 18.9602
126 3NTY 5P3 20.4334
127 1M9H NAD 21.5827
128 5ZCM NDP DTT 21.7125
129 1ZUA TOL 25.6881
130 1ZUA NAP 25.6881
131 2BGS NDP 27.2171
132 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 28
133 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 28.2828
134 3CV7 NAP 28.3077
135 3CV7 C2U 28.3077
136 1VBJ CIT 30.605
137 2DYR TGL 31.9149
138 5Z84 TGL 31.9149
139 2DYS TGL 31.9149
140 5ZCO TGL 31.9149
141 1ZGD NAP 32.0513
142 1RDT 570 44
143 1FM9 570 44
144 4HEE 14R 44
145 4MGB XDH 46.1538
146 4MG7 27H 46.1538
147 3OLL EST 47.3684
148 2HFP NSI 47.619
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