Receptor
PDB id Resolution Class Description Source Keywords
3QDK 2.31 Å EC: 2.7.1.16 STRUCTURAL INSIGHT ON MECHANISM AND DIVERSE SUBSTRATE SELECT STRATEGY OF RIBULOKINASE BACILLUS HALODURANS STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE NESGX RESEARCH CENTER FOR STRUCTURAL GENOMICS NYSGXRC PSI-IARABINOSE CATABOLISM ATP BINDING TRANSFERASE
Ref.: STRUCTURAL INSIGHT INTO MECHANISM AND DIVERSE SUBST SELECTION STRATEGY OF L-RIBULOKINASE. PROTEINS V. 80 261 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QDK A:573;
Valid;
none;
submit data
150.13 C5 H10 O5 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QDK 2.31 Å EC: 2.7.1.16 STRUCTURAL INSIGHT ON MECHANISM AND DIVERSE SUBSTRATE SELECT STRATEGY OF RIBULOKINASE BACILLUS HALODURANS STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE NESGX RESEARCH CENTER FOR STRUCTURAL GENOMICS NYSGXRC PSI-IARABINOSE CATABOLISM ATP BINDING TRANSFERASE
Ref.: STRUCTURAL INSIGHT INTO MECHANISM AND DIVERSE SUBST SELECTION STRATEGY OF L-RIBULOKINASE. PROTEINS V. 80 261 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3QDK - QDK C5 H10 O5 C([C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3QDK - QDK C5 H10 O5 C([C@@H]([....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3QDK - QDK C5 H10 O5 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QDK; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 XUL 1 1
2 QDK 1 1
3 RBL 1 1
4 5FX 0.571429 0.92
5 SOL 0.551724 0.956522
6 TAG 0.551724 0.956522
7 SDD 0.551724 0.956522
8 LPK 0.551724 0.956522
9 PSJ 0.551724 0.956522
10 FUD 0.551724 0.956522
11 THE 0.481481 0.8
12 LER 0.461538 0.916667
13 HMS 0.444444 0.638889
14 5SP 0.444444 0.638889
15 5RP 0.444444 0.638889
16 GCO 0.40625 0.875
17 RSH 0.40625 0.84
18 CS2 0.40625 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QDK; Ligand: QDK; Similar sites found: 114
This union binding pocket(no: 1) in the query (biounit: 3qdk.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3H4L ANP 0.01126 0.43046 1.63488
2 4QOM PYG 0.004477 0.42175 1.83299
3 1RRC ADP 0.008036 0.41939 1.99336
4 3KC1 2T6 0.0148 0.41581 2.07715
5 2AWN ADP 0.01063 0.40336 2.09974
6 1YP4 ADP 0.02161 0.40661 2.21729
7 5ULJ 0WD 0.01666 0.41076 2.24439
8 4ZCW 4NG 0.002953 0.44473 2.27273
9 5BRE 4UZ 0.01785 0.43109 2.3622
10 5LTJ ADP 0.02428 0.40057 2.44755
11 2Q8M AMP 0.007256 0.42302 2.71084
12 4V03 ADP 0.02567 0.40203 2.72374
13 4NS3 NAD 0.01558 0.41615 2.84192
14 2I6U CP 0.004151 0.43997 2.9316
15 1EBG PAH 0.004167 0.44263 2.98165
16 2BLE 5GP 0.02067 0.40365 2.99728
17 4AG5 ADP 0.001374 0.41085 3.06122
18 4MKG AP5 0.03418 0.42011 3.22581
19 2PTZ PAH 0.002646 0.44129 3.24074
20 4ZG4 VO4 ADP 0.03421 0.40644 3.32168
21 5I0H ADP BEF 0.03173 0.40557 3.32168
22 2ZE7 DST 0.03639 0.40347 3.32168
23 2ZE7 AMP 0.03454 0.40347 3.32168
24 2OFW ADX 0.005783 0.46294 3.36538
25 1YC4 43P 0.02227 0.40114 3.40909
26 5X40 ACP 0.03408 0.40642 3.42466
27 3PXP MYR 0.01328 0.40444 3.42466
28 2VVG ADP 0.01191 0.40312 3.42857
29 3EPO MP5 0.0159 0.40058 3.4965
30 4AML GYU 0.01487 0.41456 3.50877
31 2NTK IMP 0.01214 0.42127 3.6036
32 4D79 ATP 0.03718 0.40376 3.62319
33 1Q9I TEO 0.02704 0.42065 3.67776
34 5L3S GNP 0.02785 0.40185 3.69128
35 4L80 OXL 0.00932 0.40647 3.73563
36 5M7P ADP 0.02648 0.40311 3.74449
37 2PEZ GGZ 0.03027 0.41814 3.91061
38 2PEZ DAT 0.03027 0.41814 3.91061
39 1UKZ ADP 0.04105 0.41286 3.94089
40 4WZA ACP 0.01351 0.45211 4.02299
41 4WZA ADP 0.01351 0.45211 4.02299
42 3WXM GTP 0.01037 0.43701 4.02685
43 3NUG NAD 0.02877 0.41228 4.04858
44 2B4D COA 0.03225 0.4057 4.09357
45 5H56 TYD 0.03992 0.4052 4.10256
46 5H56 ADP 0.03992 0.4052 4.10256
47 1OIX GDP 0.03275 0.40514 4.18848
48 4I42 1HA 0.02171 0.40789 4.21053
49 2VHJ ADP 0.01461 0.41871 4.22961
50 5GJC ATP 0.01765 0.41063 4.29864
51 4PFO ADP 0.02822 0.41444 4.37063
52 5L4S NAP 0.03445 0.40436 4.40252
53 5L4S 6KX 0.03445 0.40436 4.40252
54 4MKF AP5 0.04411 0.41119 4.60829
55 5TDF 7A3 0.03858 0.40129 4.64037
56 3ZY6 GFB 0.006582 0.43548 4.72028
57 2WSB NAD 0.004644 0.4616 4.72441
58 1M7G ADP 0.04644 0.40668 4.73934
59 4ZKD GDP 0.01684 0.42905 4.80962
60 5F7R GLC GLC 0.03494 0.40019 4.9505
61 1F06 2NP 0.03592 0.42098 5
62 4AGQ P96 0.01874 0.41473 5.02283
63 3LRE ADP 0.005628 0.40624 5.07042
64 3QWI CUE 0.02414 0.41481 5.18518
65 4R3L COA 0.035 0.41952 5.20231
66 5EPO NAP 0.03435 0.41111 5.34351
67 4LRZ ADP 0.02319 0.40496 5.34591
68 3X1Z GNP 0.03985 0.4048 5.38922
69 1CR1 TTP 0.02144 0.4181 5.40541
70 1EKX PAL 0.01378 0.40824 5.46624
71 3WYF GTP 0.04917 0.40129 5.47945
72 5T2U NAP 0.01331 0.43015 5.64516
73 1ZOA 140 0.0255 0.42664 5.70825
74 1VG0 GDP 0.0313 0.4002 5.7971
75 5MEX SZZ 0.01048 0.4274 5.90062
76 4FRZ ADP 0.01527 0.4022 5.95855
77 2VB6 ADP BEF 0.03231 0.40891 6.04027
78 4U00 ADP 0.01252 0.40265 6.14754
79 1ML4 PAL 0.01441 0.41567 6.49351
80 5IRN ADP 0.0187 0.41241 6.64336
81 5G41 AP5 0.03807 0.41421 6.72646
82 4KVG GTP 0.04673 0.40077 6.92308
83 3RWO GDP 0.01635 0.41308 7.02703
84 1IDA 0PO 0.03174 0.40962 7.07071
85 3Q72 GNP 0.02277 0.40187 7.22892
86 1NJF AGS 0.02324 0.41615 8
87 2A9K GDP 0.02959 0.40511 8.02139
88 1W0J ADP BEF 0.01308 0.4276 8.08823
89 1Z6Z NAP 0.04122 0.40182 8.15603
90 3D91 REM 0.0331 0.42657 8.21114
91 2CE7 ADP 0.02634 0.40152 8.61345
92 5F33 PGH 0.003381 0.43509 8.85246
93 4D81 ADP 0.02784 0.40445 9.18728
94 2HT6 GDP 0.02038 0.40496 9.1954
95 1GHE ACO 0.03502 0.40844 10.7345
96 1CXZ GSP 0.04039 0.40599 10.989
97 3O0G 3O0 0.01497 0.4013 11.3014
98 4XTR ATP 0.0276 0.41122 11.8644
99 4XTR ADP 0.0375 0.40178 11.8644
100 1OFH ADP 0.00489 0.44063 12.069
101 1KY3 GDP 0.01851 0.403 12.6374
102 3H4S ADP 0.01013 0.41126 14.0741
103 1G0N PHH 0.0121 0.44026 14.1343
104 1G0N NDP 0.01489 0.42916 14.1343
105 2PZE ATP 0.01369 0.40421 15.2838
106 5J1J ANP 0.01103 0.43097 17.5439
107 1R0X ATP 0.007846 0.42437 17.8322
108 5HRA DAS 0.007907 0.41715 17.8723
109 4C4P GNP 0.03914 0.40059 18.6916
110 5H67 ATP 0.002787 0.45354 18.75
111 5UFQ GNP 0.03489 0.40807 19.6721
112 5UKL SIX 0.01714 0.41458 22.5806
113 5HQ0 LZ9 0.01481 0.41625 22.619
114 2ITM XUL 0.002834 0.41878 31.1983
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