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 280 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 247 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 177 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: 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 : 5T79; Ligand: NDP; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 5t79.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BG4 ARG 0.006379 0.44851 1.50602
2 3GLC R5P 0.01201 0.41652 2.71186
3 5A5W GUO 0.0007733 0.44187 2.7668
4 4RW3 IPD 0.02885 0.40508 2.98013
5 5U7W ADE 0.03861 0.40516 3.31325
6 5F7U GLC GLC 0.03279 0.4062 3.91566
7 5DA3 58V 0.01244 0.41975 4.5283
8 5TVM PUT 0.008788 0.42554 4.70588
9 5FJJ MAN 0.01953 0.42689 4.81928
10 4RF7 ARG 0.01258 0.41794 5.42169
11 1YRO UDP 0.02509 0.40869 6.99301
12 1DBT U5P 0.007644 0.41138 9.20502
13 4RLQ 3SK 0.02252 0.41486 9.33735
14 3EXS 5RP 0.01915 0.41031 11.7647
15 3CV6 HXS 0.000000003678 0.65681 15.4799
16 3CV6 NAP 0.000000003294 0.65681 15.4799
17 1M9H NAD 0.0000000001447 0.68643 16.9065
18 1AFS NAP 0.0000000009108 0.66097 17.3375
19 3CAQ NDP 0.000000002751 0.67097 17.4847
20 3NTY NAP 0.000000002156 0.66618 18.2663
21 3NTY 5P3 0.000000002404 0.66618 18.2663
22 4IJR NDP 0.0000000005114 0.66531 22.8916
23 2WZM NA7 0.000000406 0.60284 24.735
24 1VP5 NAP 0.0000000001238 0.68904 26.1745
25 4H8N NDP 0.000000007462 0.62298 27.4194
26 2BGS NDP 0.0000000002477 0.6856 27.7108
27 5AZ1 NDP 0.0000000002571 0.67681 29.2169
28 1MAR NAP 0.0003904 0.48841 29.8413
29 1MAR ZST 0.0003904 0.48841 29.8413
30 3CV7 C2U 0.0000000006457 0.68528 30.4615
31 3CV7 NAP 0.0000000005725 0.68528 30.4615
32 1EKO I84 0.0000000005396 0.6982 31.1111
33 1EKO NAP 0.0000000004857 0.6982 31.1111
34 1MI3 NAD 0.000000001566 0.65671 31.3665
35 1VBJ NAP 0.00000000002132 0.71847 33.8078
36 1ZGD NAP 0.0000000001362 0.6903 38.4615
37 3KRB NAP 0.0000000007884 0.66078 39.4578
38 1FRB ZST 0.0000000007549 0.68656 41.9048
39 1ZUA TOL 0.000000002712 0.68383 41.9558
40 1ZUA NAP 0.000000002712 0.68383 41.9558
Pocket No.: 2; Query (leader) PDB : 5T79; Ligand: NDP; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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