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Receptor
PDB id Resolution Class Description Source Keywords
5T79 1.86 Å EC: 1.-.-.- X-RAY CRYSTAL STRUCTURE OF A NOVEL ALDO-KETO REDUCTASES FOR BIOCATALYTIC CONVERSION OF 3-HYDROXYBUTANAL TO 1,3-BUTANEDI SALMONELLA TYPHIMURIUM (STRAIN LT2 / SATCC 700720) CENTER FOR STRUCTURAL GENOMICS OF INFECTIOUS DISEASES CSGIDNATIONAL INSTITUTE OF ALLERGY AND INFECTIOUS DISEASES NADPDEPENDENT OXIDOREDUCTASE TRANSLATION
Ref.: STRUCTURAL AND BIOCHEMICAL STUDIES OF NOVEL ALDO-KE REDUCTASES FOR THE BIOCATALYTIC CONVERSION OF 3-HYDROXYBUTANAL TO 1,3-BUTANEDIOL. APPL. ENVIRON. MICROBIOL. 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:403;
Invalid;
none;
submit data
35.453 Cl [Cl-]
SO4 A:401;
A:402;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
NDP A:404;
Valid;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5T79 1.86 Å EC: 1.-.-.- X-RAY CRYSTAL STRUCTURE OF A NOVEL ALDO-KETO REDUCTASES FOR BIOCATALYTIC CONVERSION OF 3-HYDROXYBUTANAL TO 1,3-BUTANEDI SALMONELLA TYPHIMURIUM (STRAIN LT2 / SATCC 700720) CENTER FOR STRUCTURAL GENOMICS OF INFECTIOUS DISEASES CSGIDNATIONAL INSTITUTE OF ALLERGY AND INFECTIOUS DISEASES NADPDEPENDENT OXIDOREDUCTASE TRANSLATION
Ref.: STRUCTURAL AND BIOCHEMICAL STUDIES OF NOVEL ALDO-KE REDUCTASES FOR THE BIOCATALYTIC CONVERSION OF 3-HYDROXYBUTANAL TO 1,3-BUTANEDIOL. APPL. ENVIRON. MICROBIOL. 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 5T79 - 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 280 families.
1 5T79 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 5T79 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 3EAU - PDN C21 H26 O5 C[C@]12CC(....
3 3EB4 - PDN C21 H26 O5 C[C@]12CC(....
4 3EB3 - PDN C21 H26 O5 C[C@]12CC(....
5 1ZSX - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 172
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 1DG 0.68 1
8 DG1 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 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5T79; Ligand: NDP; Similar sites found with APoc: 122
This union binding pocket(no: 1) in the query (biounit: 5t79.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1O6B ADP None
2 4BHL ARG 1.50602
3 4BG4 ARG 1.50602
4 1SKQ GDP 1.50602
5 6BVE PGA 1.63265
6 5KBF CMP 1.66113
7 5K1F IMP 1.80723
8 4J51 N75 1.84049
9 1WOQ BGC 1.87266
10 4HKP 16B 1.92308
11 4HKP TKW 1.92308
12 4UP4 GAL NAG 2.10843
13 1QPR PPC 2.11268
14 5NM7 GLY 2.25564
15 6F5W KG1 2.40964
16 3QTP 2PG 2.40964
17 5NE2 DGL 2.51799
18 4CSD MFU 2.57353
19 1DQX BMP 2.62172
20 1G51 AMP 2.71084
21 1FDJ 13P 2.71084
22 3GLC R5P 2.71186
23 5A5W GUO 2.7668
24 4RW3 IPD 2.98013
25 4XWM CBI 3.01205
26 2NU8 COA 3.125
27 5U7W ADE 3.31325
28 2Z6I FMN 3.31325
29 2QCD U5P 3.46154
30 2UVO NAG 3.50877
31 4RDN 6MD 3.59281
32 4IP7 FLC 3.61446
33 3RS8 ALA TRP LEU PHE GLU ALA 3.61446
34 1YXM ADE 3.63036
35 5OCG 9R5 3.7037
36 5AHN IMP 3.91566
37 5F7U GLC GLC 3.91566
38 5CSS G3P 3.9823
39 3B0P FMN 4
40 5EYW PGA 4.01606
41 6FA4 D1W 4.04624
42 1LDN FBP 4.11392
43 2VAR AMP 4.15335
44 1OFZ FUC 4.16667
45 1OFZ FUL 4.16667
46 2HBL AMP 4.21687
47 1VKF CIT 4.25532
48 1FX8 BOG 4.27046
49 2YPI PGA 4.45344
50 4C01 QY9 4.60993
51 5TVM PUT 4.70588
52 5FJJ MAN 4.81928
53 1GVF PGH 4.8951
54 1EIX BMQ 4.89796
55 1M0S CIT 5.02283
56 4I9A NCN 5.20833
57 3TAO PGH 5.24345
58 1Q19 SSC 5.42169
59 4RF7 ARG 5.42169
60 1O8B ABF 5.47945
61 3LGS ADE 5.61798
62 5C8W PCG 6.29371
63 3W5J GDP 6.37255
64 1YRO UDP 6.99301
65 3QX9 ATP 7.24638
66 4UTU LRY 7.42358
67 4UTW RFW 7.42358
68 2BTM PGA 7.53968
69 2F6U CIT 7.69231
70 4UFH GIF 7.83133
71 5TQZ GLC 8
72 3B6O TMP 8.09717
73 2O66 FLC 8.14815
74 4JEJ 1GP 8.19672
75 5TCI MLI 8.33333
76 4USI AKG 8.44156
77 5MUL BDP 8.73494
78 1DBT U5P 9.20502
79 4RLQ 3SK 9.33735
80 3OCP CMP 10.7914
81 4NAE 1GP 11.1111
82 4C2C ALA ALA ALA 11.747
83 3EXS 5RP 11.7647
84 4C2G ALA ALA ALA ALA 12.0482
85 4JX1 CAM 13.2743
86 4JX1 CAH 13.2743
87 1Q6O LG6 13.4259
88 1WLJ U5P 13.7566
89 5X2N ALA 13.8554
90 5YSN 5AD 14.759
91 3CV6 NAP 15.4799
92 3CV6 HXS 15.4799
93 1M9H NAD 16.9065
94 1AFS NAP 17.3375
95 3CAQ NDP 17.4847
96 3NTY NAP 18.2663
97 3NTY 5P3 18.2663
98 1CFV E3G 18.4874
99 1GPM AMP 20.7831
100 4IJR NDP 22.8916
101 5ZCM NDP DTT 23.494
102 2FKA BEF 24.031
103 2WZM NA7 24.735
104 1VP5 NAP 26.1745
105 4H8N NDP 27.4194
106 2BGS NDP 27.7108
107 5AZ1 NDP 29.2169
108 1MAR NAP 29.8413
109 1MAR ZST 29.8413
110 3CV7 NAP 30.4615
111 3CV7 C2U 30.4615
112 1EKO NAP 31.1111
113 1EKO I84 31.1111
114 1MI3 NAD 31.3665
115 1VBJ NAP 33.8078
116 5Z6T NAP 34.9398
117 1ZGD NAP 38.4615
118 3KRB NAP 39.4578
119 3TA2 AKG 39.8305
120 1FRB ZST 41.9048
121 1ZUA NAP 41.9558
122 1ZUA TOL 41.9558
Pocket No.: 2; Query (leader) PDB : 5T79; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5t79.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5T79; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5t79.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5T79; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5t79.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5T79; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5t79.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5T79; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5t79.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5T79; Ligand: NDP; Similar sites found with APoc: 6
This union binding pocket(no: 7) in the query (biounit: 5t79.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3VKX T3 2.29885
2 4CP8 MLI 3.61446
3 5TVF PUT 4.70588
4 4AMW 5DI 4.81928
5 6F7X MFU 6.66667
6 1F76 ORO 15.3614
Pocket No.: 8; Query (leader) PDB : 5T79; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5t79.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5T79; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 5t79.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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