Receptor
PDB id Resolution Class Description Source Keywords
2BP1 2.4 Å EC: 1.-.-.- STRUCTURE OF THE AFLATOXIN ALDEHYDE REDUCTASE IN COMPLEX WITH NADPH HOMO SAPIENS OXIDOREDUCTASE ALDO-KETO REDUCTASE FAMILY 7 SSA REDUCTASEBARREL
Ref.: STRUCTURE OF THE AFLATOXIN ALDEHYDE REDUCTASE IN CO WITH NADPH TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLC A:1362;
B:1362;
C:1362;
D:1362;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
189.1 C6 H5 O7 C(C(=...
NDP A:1361;
B:1361;
C:1361;
D:1361;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BP1 2.4 Å EC: 1.-.-.- STRUCTURE OF THE AFLATOXIN ALDEHYDE REDUCTASE IN COMPLEX WITH NADPH HOMO SAPIENS OXIDOREDUCTASE ALDO-KETO REDUCTASE FAMILY 7 SSA REDUCTASEBARREL
Ref.: STRUCTURE OF THE AFLATOXIN ALDEHYDE REDUCTASE IN CO WITH NADPH TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 2BP1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(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: FLC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
2 FE CIT 0.95 0.875
Ligand no: 2; Ligand: NDP; Similar ligands found: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 DG1 0.68 1
8 1DG 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 2AM 0.529412 0.87013
23 6V0 0.519685 0.974026
24 NAP 0.514493 0.922078
25 EAD 0.507143 0.949367
26 A2D 0.504673 0.921053
27 TXE 0.503876 0.935897
28 NA0 0.496454 0.910256
29 TXD 0.496124 0.911392
30 SAP 0.495575 0.875
31 AGS 0.495575 0.875
32 P1H 0.493056 0.925926
33 CO7 0.489796 0.791209
34 TAP 0.489362 0.864198
35 PAP 0.482456 0.907895
36 BA3 0.481818 0.921053
37 NAJ PZO 0.478261 0.924051
38 ATP 0.477876 0.921053
39 B4P 0.477477 0.921053
40 ADP 0.477477 0.921053
41 AP5 0.477477 0.921053
42 OAD 0.47541 0.897436
43 5FA 0.473684 0.921053
44 AR6 0.473684 0.896104
45 APR 0.473684 0.896104
46 AQP 0.473684 0.921053
47 AN2 0.473214 0.909091
48 3OD 0.467742 0.897436
49 50T 0.464912 0.884615
50 PO4 PO4 A A A A PO4 0.463415 0.857143
51 V3L 0.461538 0.896104
52 2A5 0.46087 0.85
53 A1R 0.459016 0.841463
54 ADQ 0.459016 0.897436
55 4AD 0.459016 0.875
56 OVE 0.458716 0.8375
57 OMR 0.458647 0.813953
58 PPS 0.457627 0.811765
59 AD9 0.456897 0.897436
60 CA0 0.45614 0.897436
61 M33 0.45614 0.884615
62 ADJ 0.455882 0.879518
63 A3P 0.455357 0.894737
64 ACP 0.452174 0.897436
65 ENP 0.451613 0.85
66 UP5 0.451128 0.948052
67 SRP 0.45 0.8625
68 ANP 0.449153 0.897436
69 ACQ 0.449153 0.897436
70 PRX 0.448276 0.82716
71 5AL 0.445378 0.884615
72 7D4 0.443478 0.8375
73 ADX 0.443478 0.811765
74 AMP 0.436364 0.894737
75 A 0.436364 0.894737
76 4TC 0.433824 0.924051
77 7D3 0.433628 0.8375
78 ETB 0.433566 0.797753
79 DCA 0.433566 0.788889
80 1ZZ 0.433071 0.802326
81 BIS 0.433071 0.864198
82 00A 0.432 0.864198
83 ATF 0.429752 0.886076
84 0T1 0.427586 0.788889
85 5SV 0.427419 0.788235
86 8QN 0.427419 0.884615
87 3AM 0.427273 0.857143
88 N01 0.426573 0.884615
89 PR8 0.425197 0.811765
90 WAQ 0.425197 0.841463
91 LAD 0.425197 0.821429
92 DTP 0.425 0.8375
93 AMO 0.424 0.886076
94 PAJ 0.424 0.843373
95 APC 0.423729 0.886076
96 UPA 0.423358 0.935897
97 48N 0.422222 0.853659
98 FYA 0.421875 0.860759
99 PTJ 0.421875 0.853659
100 CNA 0.421429 0.910256
101 PUA 0.42069 0.9125
102 NXX 0.419118 0.910256
103 DND 0.419118 0.910256
104 AV2 0.418033 0.848101
105 COA 0.417808 0.788889
106 3UK 0.417323 0.897436
107 OOB 0.416 0.909091
108 IVC 0.415584 0.78022
109 DAT 0.415254 0.8375
110 NDO 0.414966 0.897436
111 139 0.414286 0.901235
112 3AT 0.413223 0.896104
113 TAT 0.413223 0.886076
114 YLB 0.413043 0.784091
115 62F 0.4125 0.823529
116 ABM 0.412281 0.848101
117 YAP 0.412214 0.875
118 YLP 0.411765 0.784091
119 ME8 0.410853 0.802326
120 NB8 0.410853 0.853659
121 SON 0.410256 0.886076
122 DLL 0.409449 0.909091
123 AHX 0.409449 0.853659
124 COS 0.409396 0.771739
125 AMX 0.409396 0.797753
126 CAO 0.409396 0.763441
127 30N 0.409396 0.72449
128 7D5 0.409091 0.8125
129 4UW 0.408759 0.9125
130 APX 0.407692 0.841463
131 SRA 0.40708 0.85
132 CMX 0.406667 0.788889
133 SCO 0.406667 0.788889
134 TYM 0.405797 0.886076
135 COD 0.405594 0.777778
136 OXK 0.405229 0.771739
137 CA6 0.405229 0.70297
138 A12 0.405172 0.886076
139 AP2 0.405172 0.886076
140 9SN 0.40458 0.853659
141 LAQ 0.404412 0.802326
142 T5A 0.404255 0.914634
143 FAM 0.403974 0.771739
144 ACO 0.403974 0.763441
145 FCX 0.403974 0.763441
146 AMP MG 0.403509 0.825
147 VO4 ADP 0.403226 0.860759
148 ADP VO4 0.403226 0.860759
149 YLC 0.402878 0.823529
150 1VU 0.402597 0.763441
151 FA5 0.401515 0.886076
152 HAX 0.401316 0.771739
153 APU 0.4 0.923077
154 TXA 0.4 0.886076
155 A U 0.4 0.898734
156 4UU 0.4 0.948052
157 AFH 0.4 0.843373
158 CAJ 0.4 0.771739
159 AR6 AR6 0.4 0.871795
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BP1; Ligand: NDP; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 2bp1.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AL2 2PG 0.02083 0.41176 1.94444
2 3B0P FMN 0.009337 0.4217 2
3 5MRH Q9Z 0.02153 0.41869 2.22222
4 5KJW 53C 0.04932 0.40557 2.22222
5 1QDS PGA 0.02937 0.40776 2.39044
6 1M5W DXP 0.02976 0.41526 2.46914
7 5FJJ MAN 0.02925 0.40797 2.5
8 1P77 ATR 0.04861 0.40359 2.57353
9 5AGR A52 0.02006 0.40572 2.58621
10 3ESS 18N 0.03031 0.41379 2.6087
11 5CSS G3P 0.0253 0.41498 2.65487
12 4NAE 1GP 0.02241 0.4194 2.66667
13 4I9A NCN 0.02233 0.40035 2.77778
14 5EYW PGA 0.01568 0.42597 3.21285
15 4FMS BDP 0.03588 0.41083 3.33333
16 3SJK LYS PRO VAL LEU ARG THR ALA 0.04473 0.40683 3.68421
17 4YMZ 13P 0.01874 0.42188 3.98406
18 4Z2S NDG 0.02078 0.42789 4.22535
19 4Z2S NAG 0.02078 0.42789 4.22535
20 5TCI MLI 0.04263 0.40693 4.44444
21 3FIU AMP 0.02744 0.40929 4.81928
22 3QDW NDG 0.04492 0.40493 4.8951
23 5HTX ADP 0.02751 0.40924 5
24 4K91 SIN 0.0419 0.4109 5.20231
25 1DLL LAT 0.02848 0.4175 5.27778
26 4RW3 IPD 0.03154 0.40989 5.62914
27 4TS1 TYR 0.0393 0.40866 5.64263
28 3GLC R5P 0.01438 0.41987 6.38889
29 1DBT U5P 0.01179 0.41021 6.69456
30 1GPM AMP 0.001924 0.46895 8.7619
31 2GMM MAN MAN 0.0446 0.40519 9.12698
32 3CW9 AMP 0.01783 0.40497 9.72222
33 1MI3 NAD 0.00000007945 0.57228 9.93789
34 1FRB ZST 0.0000001666 0.51405 10.1587
35 4TR9 ASP TRP ASN 0.03031 0.40019 11.3889
36 2BTM PGA 0.02367 0.41651 13.0952
37 3QMN A3P 0.02141 0.42444 13.1783
38 1ZUA TOL 0.0000003639 0.56559 16.3889
39 1ZUA NAP 0.0000003639 0.56559 16.3889
40 1AFS NAP 0.00000002388 0.56065 16.3889
41 1EKO I84 0.00000008579 0.57694 16.5079
42 1EKO NAP 0.00000008108 0.57628 16.5079
43 5AZ1 NDP 0.00000002861 0.61134 18.0556
44 3CV6 HXS 0.000000153 0.56119 20
45 3CV6 NAP 0.0000001376 0.56119 20
46 3NTY NAP 0.0000002057 0.55647 20.4334
47 3NTY 5P3 0.0000002315 0.55621 20.4334
48 3CAQ NDP 0.0000002181 0.49203 21.3889
49 1VP5 NAP 0.00000001317 0.62468 21.6667
50 3CV7 NAP 0.0000001796 0.55522 22.5
51 3CV7 C2U 0.0000002003 0.55522 22.5
52 4IJR NDP 0.00000001453 0.623 23.0556
53 2BGS NDP 0.00000001498 0.57353 23.6111
54 2WZM NA7 0.000008 0.55561 24.735
55 1ZGD NAP 0.00000003532 0.55126 25.2778
56 4H8N NDP 0.0000001518 0.57718 28.3871
57 1M9H NAD 0.00000003714 0.60685 29.4964
58 1VBJ NAP 0.000000004767 0.64217 32.0285
59 3KRB NAP 0.00000001393 0.56484 35.2778
60 4JTA NAP 0.000000000003559 0.72619 38.4384
61 1EXB NDP 0.000000000001525 0.73964 38.5542
Pocket No.: 2; Query (leader) PDB : 2BP1; Ligand: FLC; Similar sites found: 96
This union binding pocket(no: 2) in the query (biounit: 2bp1.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3T03 3T0 0.005886 0.43054 1.05634
2 2J4D FAD 0.02031 0.42084 1.38889
3 1SR7 MOF 0.01467 0.44197 1.5444
4 4OAR 2S0 0.02137 0.41383 1.55039
5 3QCP FAD 0.04306 0.40056 1.66667
6 4RC8 STE 0.01401 0.42284 1.8018
7 3Q8G PEE 0.04345 0.41776 1.875
8 4OKZ 3E9 0.009876 0.43018 1.94444
9 3MTX PGT 0.02546 0.40722 1.98676
10 2Q1H AS4 0.009121 0.41966 2
11 1YMT DR9 0.01684 0.43104 2.03252
12 3HX3 RET 0.02194 0.40772 2.21519
13 3V49 PK0 0.02912 0.40943 2.25564
14 2AX9 BHM 0.03069 0.43012 2.34375
15 3ET1 ET1 0.005253 0.44195 2.4055
16 3SP6 IL2 0.007 0.43598 2.45614
17 2E2R 2OH 0.03108 0.41733 2.45902
18 4NMC 2OP 0.01346 0.44542 2.5
19 4NMC FAD 0.01399 0.44542 2.5
20 1NP7 FAD 0.03332 0.40389 2.5
21 1FM9 9CR 0.0184 0.42092 2.52101
22 3KDU NKS 0.01621 0.43712 2.52708
23 2PX6 DH9 0.02212 0.40681 2.53165
24 4POJ 2VP 0.02128 0.42106 2.5974
25 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.02336 0.41793 2.63158
26 1J1R ADE 0.01551 0.40266 2.68199
27 1YOK P6L 0.03467 0.41654 2.73438
28 1U3D FAD 0.01492 0.42585 2.77778
29 3WCA FPS 0.02743 0.41114 2.77778
30 3HBV ALA LYS ALA SER GLN ALA ALA 0.02169 0.40556 2.81385
31 1NHZ 486 0.01377 0.43533 2.85714
32 1ZDU P3A 0.01719 0.42546 2.85714
33 1XZ3 ICF 0.007207 0.43174 2.87356
34 4AZP A9M 0.0431 0.40303 2.89855
35 2GFD RDA 0.0336 0.40996 2.9661
36 2QZO KN1 0.008046 0.4383 3.10078
37 4LSJ LSJ 0.02982 0.40285 3.10078
38 4ZOM 4Q3 0.01097 0.46957 3.11111
39 4MGB XDH 0.007573 0.43743 3.13725
40 4MG7 27H 0.01058 0.43454 3.13725
41 4MG9 27K 0.009022 0.42458 3.13725
42 3BQD DAY 0.01178 0.41462 3.13725
43 4P6X HCY 0.02012 0.40234 3.13725
44 5JNN 6LM 0.02702 0.4021 3.15789
45 2BJ4 OHT 0.01543 0.42599 3.1746
46 3UUD EST 0.01097 0.42695 3.18725
47 1M13 HYF 0.006496 0.45754 3.33333
48 3IQE H4M 0.01081 0.42607 3.53357
49 3IQE F42 0.01947 0.42229 3.53357
50 1M2T ADE 0.004545 0.44072 3.54331
51 1G2N EPH 0.002533 0.45332 3.78788
52 4J7Q B7N 0.01294 0.44261 3.88889
53 3EWC MCF 0.01348 0.42358 3.88889
54 5GIC DLC 0.01048 0.42893 4
55 3KMZ EQO 0.00994 0.44635 4.13534
56 1OLM VTQ 0.02986 0.41381 4.16667
57 4QGE 35O 0.01653 0.41062 4.16667
58 5IGI ZIT 0.03714 0.4105 4.31894
59 5IGI GMP 0.0358 0.4105 4.31894
60 4WAS NAP 0.005911 0.44257 4.3956
61 5BV6 35G 0.0162 0.4104 4.60526
62 3KFC 61X 0.04561 0.40888 4.74308
63 3FS1 MYR 0.002509 0.46532 5
64 4CQ5 TCA 0.0292 0.41571 5
65 3DWB RDF 0.01107 0.42087 5.27778
66 4OMJ 2TX 0.007368 0.45464 5.39568
67 5I8F ML1 0.00351 0.44131 5.45455
68 2OBD PCW 0.01683 0.43632 5.55556
69 4KP7 NAP 0.01218 0.43458 5.55556
70 3GFZ FMN 0.02603 0.40429 5.55556
71 4RW3 PLM 0.01227 0.42199 5.62914
72 4RW3 TDA 0.01758 0.40017 5.62914
73 4U63 FAD 0.034 0.40132 6.38889
74 4P3H 25G 0.02876 0.40529 6.73575
75 4ZBR NPS 0.04796 0.4076 7.22222
76 4ZBR DIF 0.04995 0.4076 7.22222
77 2F99 AKV 0.001381 0.48082 8.49673
78 5L7G 6QE 0.01525 0.40547 8.52459
79 5J32 IPM 0.001031 0.41527 10.2778
80 2GJ3 FAD 0.02043 0.41735 11.6667
81 3KYO LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.03584 0.408 12
82 3G08 FEE 0.02364 0.43441 12.1212
83 5L2J 6UL 0.01304 0.45568 12.2449
84 5L2J 70E 0.01363 0.45568 12.2449
85 3QFS NAP 0.03785 0.41224 12.7778
86 3QFS FAD 0.03785 0.41224 12.7778
87 2ZFU SAH 0.0404 0.40076 15.3488
88 1Q23 FUA 0.01496 0.42243 15.9817
89 2A3I C0R 0.003492 0.45 16.2055
90 1R5L VIV 0.04899 0.4049 16.7939
91 3CV6 HXS 0.03716 0.42511 20
92 3CV6 NAP 0.03592 0.42511 20
93 1YYE 196 0.01376 0.42006 20.8955
94 2I0G I0G 0.03164 0.43827 21.7899
95 3OLL EST 0.007079 0.4365 23.3333
96 2DYR PEK 0.003962 0.46195 31.9149
Pocket No.: 3; Query (leader) PDB : 2BP1; Ligand: NDP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2bp1.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2BP1; Ligand: FLC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2bp1.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2BP1; Ligand: FLC; Similar sites found: 29
This union binding pocket(no: 5) in the query (biounit: 2bp1.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ZW3 4S9 0.04966 0.40454 1.66667
2 3KB9 BTM 0.0149 0.41546 1.94444
3 3RDE OYP 0.02498 0.40406 1.94444
4 4QWT ACD 0.02352 0.41479 2.22222
5 4JNE ATP 0.03117 0.40935 2.22222
6 3FAL LO2 0.03186 0.41118 2.47934
7 4FHD EEM 0.02868 0.40839 2.5
8 4FHD 0TT 0.02868 0.40839 2.5
9 2QA8 GEN 0.01774 0.41183 3.10078
10 3C9U TPP 0.04474 0.40482 3.33333
11 4OYA 1VE 0.04872 0.42062 3.40426
12 1GQG DCD 0.02725 0.40407 4
13 4GNI ATP 0.0198 0.40794 4.64548
14 2FP2 TSA 0.01606 0.41192 4.81928
15 1YC4 43P 0.02634 0.40417 5.30303
16 3R1V AZB 0.0273 0.40813 7.08661
17 1TW4 CHD 0.01635 0.41108 7.2
18 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.01499 0.42479 10.084
19 1ZUA NAP 0.01816 0.44387 16.3889
20 1ZUA TOL 0.01816 0.44387 16.3889
21 1EKO I84 0.01687 0.44326 16.5079
22 1EKO NAP 0.01723 0.4392 16.5079
23 3FAP ARD 0.02759 0.40617 20.2128
24 3NTY NAP 0.009594 0.45158 20.4334
25 3NTY 5P3 0.009961 0.45158 20.4334
26 3CV7 C2U 0.01096 0.44921 22.5
27 3CV7 NAP 0.0118 0.44685 22.5
28 4J24 EST 0.01242 0.41956 23.3333
29 1VBJ CIT 0.001413 0.43423 32.0285
Pocket No.: 6; Query (leader) PDB : 2BP1; Ligand: FLC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2bp1.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2BP1; Ligand: NDP; Similar sites found: 10
This union binding pocket(no: 7) in the query (biounit: 2bp1.bio2) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4C2C ALA ALA ALA 0.01558 0.42349 3.05556
2 3EF0 ALF 0.03434 0.40161 3.88889
3 3HEE R5P 0.01173 0.43262 4.02685
4 5LFV SIA GAL NAG 0.04515 0.40493 4.16667
5 4BWL MN9 0.04602 0.40418 5.92105
6 2D24 XYS XYS 0.01139 0.43869 6.11111
7 2GMP NAG MAN 0.04296 0.40802 9.12698
8 2PHT MAN MAN MAN 0.04917 0.40472 9.12698
9 2PHW MAN MAN MAN BMA MAN MAN MAN 0.03666 0.40275 9.12698
10 1TLG GAL 0.01512 0.40412 20.8
Pocket No.: 8; Query (leader) PDB : 2BP1; Ligand: NDP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2bp1.bio2) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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