Receptor
PDB id Resolution Class Description Source Keywords
5OO5 1.78 Å EC: 5.-.-.- STREPTOMYCES PAC13 WITH URIDINE URONIC ACID STREPTOMYCES COERULEORUBIDUS PAC13 DEHYDRATASE PACIDAMYCIN BIOSYNTHETIC PROTEIN
Ref.: PAC13 IS A SMALL, MONOMERIC DEHYDRATASE THAT MEDIAT FORMATION OF THE 3'-DEOXY NUCLEOSIDE OF PACIDAMYCIN ANGEW. CHEM. INT. ED. ENGL. 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UUA A:201;
Valid;
none;
submit data
258.185 C9 H10 N2 O7 C1=CN...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OO5 1.78 Å EC: 5.-.-.- STREPTOMYCES PAC13 WITH URIDINE URONIC ACID STREPTOMYCES COERULEORUBIDUS PAC13 DEHYDRATASE PACIDAMYCIN BIOSYNTHETIC PROTEIN
Ref.: PAC13 IS A SMALL, MONOMERIC DEHYDRATASE THAT MEDIAT FORMATION OF THE 3'-DEOXY NUCLEOSIDE OF PACIDAMYCIN ANGEW. CHEM. INT. ED. ENGL. 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 5OO8 - URI C9 H12 N2 O6 C1=CN(C(=O....
2 5OO5 - UUA C9 H10 N2 O7 C1=CN(C(=O....
3 5OOA - URI C9 H12 N2 O6 C1=CN(C(=O....
4 5OO9 - URI C9 H12 N2 O6 C1=CN(C(=O....
5 5OO4 - URI C9 H12 N2 O6 C1=CN(C(=O....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 5OO8 - URI C9 H12 N2 O6 C1=CN(C(=O....
2 5OO5 - UUA C9 H10 N2 O7 C1=CN(C(=O....
3 5OOA - URI C9 H12 N2 O6 C1=CN(C(=O....
4 5OO9 - URI C9 H12 N2 O6 C1=CN(C(=O....
5 5OO4 - URI C9 H12 N2 O6 C1=CN(C(=O....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 5OO8 - URI C9 H12 N2 O6 C1=CN(C(=O....
2 5OO5 - UUA C9 H10 N2 O7 C1=CN(C(=O....
3 5OOA - URI C9 H12 N2 O6 C1=CN(C(=O....
4 5OO9 - URI C9 H12 N2 O6 C1=CN(C(=O....
5 5OO4 - URI C9 H12 N2 O6 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UUA; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 UUA 1 1
2 U 0.561404 0.864407
3 URI 0.561404 0.864407
4 0YQ 0.547945 0.8
5 CJB 0.533333 0.816667
6 N3E 0.492958 0.746269
7 DKX 0.484375 0.761905
8 U5P 0.477612 0.757576
9 UGA 0.47619 0.787879
10 UGB 0.47619 0.787879
11 U4S 0.470588 0.769231
12 UA3 0.462687 0.742424
13 U3P 0.462687 0.742424
14 U2S 0.457143 0.757576
15 44P 0.457143 0.73913
16 U3S 0.457143 0.769231
17 UDP UDP 0.438356 0.769231
18 UDP 0.438356 0.772727
19 6SY 0.430556 0.742424
20 HP7 0.430108 0.776119
21 U1S 0.425 0.73913
22 UNP 0.423077 0.75
23 UTP 0.421053 0.772727
24 U2P 0.42029 0.757576
25 DDU 0.419355 0.813559
26 2KH 0.415584 0.75
27 UPU 0.4125 0.746269
28 MJZ 0.410526 0.753623
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OO5; Ligand: UUA; Similar sites found: 146
This union binding pocket(no: 1) in the query (biounit: 5oo5.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3N0Y APC 0.0006733 0.46091 None
2 2GJ5 VD3 0.0024 0.45235 None
3 5ML3 DL3 0.003459 0.4447 None
4 3E8T UQ8 0.01538 0.4271 None
5 3KFF ZBT 0.008078 0.42165 None
6 3KFF XBT 0.008078 0.42165 None
7 3MAN BMA BMA MAN 0.01254 0.41682 None
8 5TFZ 7BC 0.008162 0.41664 None
9 1QY1 PRZ 0.02019 0.41581 None
10 2HKA C3S 0.002025 0.41409 None
11 3A6T 8OG 0.00462 0.41122 None
12 1OBD ATP 0.003258 0.40905 None
13 5AIG VPR 0.009619 0.40875 None
14 1EPB REA 0.005549 0.40769 None
15 5BU3 4W9 0.008484 0.40707 None
16 3Q8G PEE 0.04078 0.40488 None
17 3BWR GAL NGA SIA GAL BGC 0.01754 0.40466 None
18 4J25 OGA 0.01604 0.40222 None
19 1YRO UDP 0.02 0.40206 None
20 4D4U FUC GAL NAG 0.02174 0.40157 None
21 4BJ8 BTN 0.008221 0.40011 None
22 4PSB GA3 0.007779 0.42435 1.6129
23 2GQR ADP 0.00679 0.4038 1.6129
24 3G08 FEE 0.01338 0.42942 2.0202
25 4IMO PWZ 0.001212 0.46489 2.41935
26 4XBT FLC 0.0002002 0.46294 2.41935
27 4K55 H6P 0.002105 0.44924 2.41935
28 1S20 TLA 0.001499 0.44051 2.41935
29 3MTX PGT 0.006709 0.42499 2.41935
30 4XBT 3ZQ 0.001657 0.42437 2.41935
31 2FTB OLA 0.01927 0.40656 2.41935
32 5KWY C3S 0.004083 0.41361 3.22581
33 3X01 AMP 0.01727 0.40566 3.22581
34 5JFS 6K0 0.0316 0.40009 3.22581
35 1A78 TDG 0.001619 0.45669 4.03226
36 1U0A BGC BGC BGC BGC 0.0005106 0.45361 4.03226
37 1ZHX HC3 0.001309 0.45107 4.03226
38 2YNE NHW 0.01234 0.44638 4.03226
39 2YNE YNE 0.01234 0.44638 4.03226
40 5FS0 5JC 0.004032 0.43165 4.03226
41 4QJP V1F 0.008126 0.41279 4.03226
42 5IVE 6E8 0.01826 0.40311 4.03226
43 1AJ0 PH2 0.007294 0.40242 4.03226
44 5HA0 LTD 0.0007082 0.40172 4.03226
45 2X05 X05 0.01131 0.40136 4.03226
46 5IXG OTP 0.03968 0.40033 4.03226
47 1MFA GLA MMA ABE 0.006531 0.43022 4.16667
48 4WN5 MVC 0.005789 0.41635 4.34783
49 2CM4 RCL 0.0001903 0.48198 4.83871
50 2D6M LBT 0.0009153 0.46569 4.83871
51 4MNS 2AX 0.003658 0.45351 4.83871
52 4P7X YCP 0.0006832 0.45037 4.83871
53 4P7X AKG 0.0006832 0.45037 4.83871
54 2XMY CDK 0.01338 0.43492 4.83871
55 1MJJ HAL 0.005558 0.42042 4.83871
56 5HES 032 0.004576 0.41927 4.83871
57 1DZK PRZ 0.005473 0.40796 4.83871
58 4CNO 9PY 0.01624 0.40634 4.83871
59 5VC5 96M 0.01474 0.40363 4.83871
60 5UR1 YY9 0.02044 0.40079 4.83871
61 1NYW DAU 0.01007 0.40011 4.83871
62 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0007507 0.43479 5.30973
63 4XMF HSM 0.008074 0.4291 5.64516
64 2E9L PLM 0.01025 0.42194 5.64516
65 2E9L OLA 0.01077 0.42194 5.64516
66 3ETH ATP 0.00647 0.41243 5.64516
67 1Q6D GLC GLC 0.01733 0.41089 5.64516
68 1QFT HSM 0.005012 0.40965 5.64516
69 1Y0G 8PP 0.02765 0.40565 5.64516
70 1W2D ADP 0.01442 0.40033 5.64516
71 4QM9 CYS 0.001046 0.47006 6.45161
72 4UWJ MYA 0.006366 0.45209 6.45161
73 4UWJ 7L5 0.006366 0.45209 6.45161
74 2YMZ LAT 0.0008307 0.44261 6.45161
75 4YZC STU 0.004648 0.43851 6.45161
76 1ODM ASV 0.003231 0.4313 6.45161
77 2V58 LZJ 0.01019 0.42794 6.45161
78 1M6P M6P 0.008109 0.42157 6.45161
79 4GQP B40 0.012 0.41668 6.45161
80 4Q0L V14 0.007336 0.41484 6.45161
81 2XXP DSL 0.04639 0.4099 6.45161
82 1ZM1 BGC BGC BGC 0.006376 0.40501 6.45161
83 3KFC 61X 0.01889 0.40242 6.45161
84 3L9R L9R 0.0128 0.41727 7.14286
85 4YRD 3IT 0.0005083 0.48081 7.25806
86 5DG2 GAL GLC 0.0004818 0.45399 7.25806
87 4EE7 PIS 0.001264 0.44403 7.25806
88 2OVD DAO 0.003896 0.4401 7.25806
89 3FW4 CAQ 0.00314 0.43187 7.25806
90 1IF7 SBR 0.03624 0.42388 7.25806
91 5IXH OTP 0.01865 0.4141 7.25806
92 2R5V HHH 0.006682 0.41201 7.25806
93 2QZ3 XYP XYP XYP 0.007114 0.41055 7.25806
94 4IAW LIZ 0.009933 0.40809 7.25806
95 2NLR BGC BGC G2F SHG 0.008785 0.40254 7.25806
96 3MHA Z69 0.003018 0.43579 8.06452
97 3I27 SID 0.007478 0.42334 8.06452
98 3RGA LSB 0.003771 0.41513 8.06452
99 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 0.01139 0.41284 8.06452
100 3B00 16A 0.008303 0.41181 8.06452
101 1ZB6 DIN 0.01595 0.40336 8.06452
102 5BYZ 4WE 0.02084 0.40039 8.06452
103 1KJ1 MAN 0.01345 0.40706 8.25688
104 1GQG DCD 0.002071 0.43676 8.87097
105 4X5S AZM 0.01243 0.41724 8.87097
106 5MW8 ATP 0.006352 0.41451 8.87097
107 1SU2 ATP 0.007938 0.40282 8.87097
108 2WSA MYA 0.01946 0.43545 9.67742
109 2WSA 646 0.01946 0.43545 9.67742
110 1SGJ OAA 0.004774 0.42221 9.67742
111 3PUR 2HG 0.01128 0.41835 9.67742
112 1JQY A32 0.003705 0.42393 9.70874
113 1ERB ETR 0.001248 0.45365 10.4839
114 3H7J PPY 0.001665 0.43535 10.4839
115 1OJJ GLC GAL 0.00728 0.41908 10.4839
116 3NW7 LGV 0.01707 0.41776 10.4839
117 3G5D 1N1 0.02868 0.41267 10.4839
118 3K3K A8S 0.008714 0.40478 10.4839
119 3SLS ANP 0.01031 0.40322 10.4839
120 2Q0D ATP 0.01879 0.40253 10.4839
121 1QKQ MAN 0.00475 0.40034 10.4839
122 5FLJ QUE 0.0005592 0.46073 11.2903
123 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.02068 0.40173 11.2903
124 5FI4 5XV 0.003153 0.43013 12.0968
125 5DXT 5H5 0.002226 0.42958 12.0968
126 3PGU OLA 0.01175 0.4046 12.0968
127 4QXB OGA 0.00191 0.40367 12.0968
128 4ZU5 THM 0.001173 0.43762 12.9032
129 3JRS A8S 0.008404 0.40726 12.9032
130 3BRN SRO 0.02223 0.40041 13.7097
131 4UHL VFV 0.02493 0.40009 13.7097
132 5I0U DCY 0.0001941 0.4512 14.5161
133 2X4Z X4Z 0.01077 0.4176 14.5161
134 3KDJ A8S 0.006933 0.40741 14.5161
135 3ZW2 NAG GAL FUC 0.002497 0.40766 16.092
136 3ZW2 GLA NAG GAL FUC 0.008412 0.4017 16.092
137 3QUZ QUV 0.02412 0.41504 16.9355
138 2Q7D ANP 0.00778 0.4121 17.7419
139 1J3R 6PG 0.003262 0.40621 17.7419
140 2YG2 S1P 0.009398 0.40329 17.7419
141 3SAO NKN 0.001461 0.42818 18.5484
142 2P7Q GG6 0.0007091 0.42221 19.3548
143 1XE7 GUN 0.004601 0.41903 19.3548
144 5F2T PLM 0.003029 0.41936 20.1613
145 5EW9 5VC 0.01924 0.44206 21.7742
146 5KEW 6SB 0.01505 0.40359 33.871
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