Receptor
PDB id Resolution Class Description Source Keywords
1YNQ 1.3 Å EC: 1.-.-.- ALDO-KETO REDUCTASE AKR11C1 FROM BACILLUS HALODURANS (HOLO F BACILLUS HALODURANS ALDO-KETO REDUCTASE AKR11C1 NADPH BACILLUS HALODURANS OXIDOREDUCTASE
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF AKR11C1 FROM B HALODURANS: AN NADPH-DEPENDENT 4-HYDROXY-2,3-TRANS-REDUCTASE J.MOL.BIOL. V. 354 304 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:302;
B:303;
B:304;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NA A:299;
Part of Protein;
none;
submit data
22.99 Na [Na+]
NDP B:301;
Valid;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
SO4 A:300;
A:301;
A:302;
A:303;
A:304;
A:305;
A:306;
A:307;
B:298;
B:299;
B:300;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
SUC A:298;
Invalid;
none;
submit data
342.296 C12 H22 O11 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YNQ 1.3 Å EC: 1.-.-.- ALDO-KETO REDUCTASE AKR11C1 FROM BACILLUS HALODURANS (HOLO F BACILLUS HALODURANS ALDO-KETO REDUCTASE AKR11C1 NADPH BACILLUS HALODURANS OXIDOREDUCTASE
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF AKR11C1 FROM B HALODURANS: AN NADPH-DEPENDENT 4-HYDROXY-2,3-TRANS-REDUCTASE J.MOL.BIOL. V. 354 304 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1YNQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(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 1YNQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 1PZ0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1YNQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 1YNQ; Ligand: NDP; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 1ynq.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4FOJ C2E 0.0169 0.40086 1.13636
2 5F7U GLC GLC 0.04081 0.40414 1.57729
3 1D8C GLV 0.006215 0.45109 2.2082
4 5EOO CIT 0.01987 0.42383 2.64151
5 4NAE 1GP 0.03179 0.40694 2.66667
6 4TO8 FLC 0.01838 0.41232 2.73973
7 5EYW PGA 0.03325 0.4006 3.21285
8 2YPI PGA 0.02358 0.40444 3.23887
9 4UTW RFW 0.01713 0.40058 3.49345
10 1O8B ABF 0.03317 0.40065 3.65297
11 2POC UD1 0.01033 0.42679 4.73186
12 3SJK LYS PRO VAL LEU ARG THR ALA 0.0295 0.41133 4.73684
13 5A5W GUO 0.001521 0.43294 4.74308
14 3I7V B4P 0.007795 0.40728 5.22388
15 3CV2 OXL 0.04356 0.40404 6.30915
16 4ONT SIA GAL BGC 0.04484 0.40088 6.97674
17 4IJR NDP 0.0000000588 0.57994 16.7192
18 3NTY NAP 0.000000113 0.60247 23.0284
19 3NTY 5P3 0.0000001241 0.60247 23.0284
20 1EKO NAP 0.00000006444 0.61749 24.127
21 1EKO I84 0.00000007036 0.61749 24.127
22 1FRB ZST 0.00000009571 0.60712 24.127
23 3CV6 HXS 0.00000009052 0.60644 24.6057
24 3CV6 NAP 0.00000008213 0.60644 24.6057
25 3CV7 NAP 0.0000001278 0.59683 24.9211
26 3CV7 C2U 0.000000141 0.59683 24.9211
27 1AFS NAP 0.00000007981 0.59121 24.9211
28 2WZM NA7 0.000002382 0.56633 25.4417
29 1MI3 NAD 0.0000007634 0.55631 25.552
30 1ZUA TOL 0.0000002959 0.60369 25.8675
31 1ZUA NAP 0.0000002959 0.60369 25.8675
32 2BGS NDP 0.00000002124 0.61625 28.7066
33 3KRB NAP 0.00000007176 0.59078 28.7066
34 5AZ1 NDP 0.0000001093 0.57015 29.653
35 1ZGD NAP 0.00000002665 0.60773 30.4487
36 1VP5 NAP 0.00000001678 0.61319 32.8859
37 1VBJ NAP 0.000000004386 0.63604 33.8078
38 1M9H NAD 0.00000001615 0.60211 33.813
39 3CAQ NDP 0.00000009735 0.61316 38.1703
40 4H8N NDP 0.0000001571 0.57737 44.5161
41 1EXB NDP 0.0000000006391 0.68166 45.7413
42 4JTA NAP 0.0000000003414 0.61847 45.7413
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