Receptor
PDB id Resolution Class Description Source Keywords
2H4Z 2 Å EC: 5.4.2.4 HUMAN BISPHOSPHOGLYCERATE MUTASE COMPLEXED WITH 2,3- BISPHOSPHOGLYCERATE HOMO SAPIENS BISPHOSPHOGLYCERATE MUTASE 23-BISPHOSPHOGLYCERATE ISOMERA
Ref.: SEEING THE PROCESS OF HISTIDINE PHOSPHORYLATION IN BISPHOSPHOGLYCERATE MUTASE. J.BIOL.CHEM. V. 281 39642 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DG2 A:1002;
B:1001;
Valid;
Valid;
none;
none;
submit data
266.037 C3 H8 O10 P2 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HHJ 1.5 Å EC: 5.4.2.4 HUMAN BISPHOSPHOGLYCERATE MUTASE COMPLEXED WITH 2,3- BISPHOSPHOGLYCERATE (15 DAYS) HOMO SAPIENS BISPHOSPHOGLYCERATE MUTASE 23-BISPHOSPHOGLYCERATE ISOMERA
Ref.: SEEING THE PROCESS OF HISTIDINE PHOSPHORYLATION IN BISPHOSPHOGLYCERATE MUTASE. J.BIOL.CHEM. V. 281 39642 2006
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HHJ - DG2 C3 H8 O10 P2 C([C@H](C(....
2 2F90 - ALF 3PG n/a n/a
3 2A9J - 3PG C3 H7 O7 P C([C@H](C(....
4 2H4X - 3PG C3 H7 O7 P C([C@H](C(....
5 2H4Z - DG2 C3 H8 O10 P2 C([C@H](C(....
6 2H52 - 3PG C3 H7 O7 P C([C@H](C(....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HHJ - DG2 C3 H8 O10 P2 C([C@H](C(....
2 2F90 - ALF 3PG n/a n/a
3 2A9J - 3PG C3 H7 O7 P C([C@H](C(....
4 2H4X - 3PG C3 H7 O7 P C([C@H](C(....
5 2H4Z - DG2 C3 H8 O10 P2 C([C@H](C(....
6 2H52 - 3PG C3 H7 O7 P C([C@H](C(....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HHJ - DG2 C3 H8 O10 P2 C([C@H](C(....
2 2F90 - ALF 3PG n/a n/a
3 2A9J - 3PG C3 H7 O7 P C([C@H](C(....
4 2H4X - 3PG C3 H7 O7 P C([C@H](C(....
5 2H4Z - DG2 C3 H8 O10 P2 C([C@H](C(....
6 2H52 - 3PG C3 H7 O7 P C([C@H](C(....
7 3GP3 - SEP C3 H8 N O6 P C([C@@H](C....
8 3LNT - MLI C3 H2 O4 C(C(=O)[O-....
9 1QHF - 3PG C3 H7 O7 P C([C@H](C(....
10 1BQ4 Ki = 6 uM BHC C12 H6 O12 c1(c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DG2; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 DG2 1 1
2 2PG 0.5625 0.939394
3 PEZ 0.529412 0.848485
4 3PG 0.485714 0.909091
5 PA5 0.475 0.911765
6 R10 0.475 0.911765
7 DEZ 0.473684 0.911765
8 DER 0.473684 0.911765
9 SEP 0.459459 0.675
10 6PG 0.452381 0.911765
11 LG6 0.452381 0.911765
12 036 0.444444 0.857143
13 035 0.444444 0.857143
14 4TP 0.414634 0.756098
15 HMS 0.404762 0.810811
16 5RP 0.404762 0.810811
17 5SP 0.404762 0.810811
18 PEQ 0.4 0.75
19 0V5 0.4 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: DG2; Similar ligands found: 118
No: Ligand Similarity coefficient
1 ALF 3PG 0.9551
2 G01 0.9422
3 IPR 0.9116
4 HCA 0.9115
5 ALA LEU 0.9098
6 CIT 0.9079
7 G88 0.9073
8 I7A 0.9072
9 CSN 0.9061
10 ALA ZGL 0.9046
11 NLQ 0.9042
12 NLG 0.9041
13 QIF 0.9012
14 DED 0.9011
15 ALA DGL 0.9009
16 LXP 0.9008
17 MZM 0.9005
18 U7E 0.9000
19 C26 0.8997
20 PHY 0.8991
21 IPE 0.8982
22 DMA 0.8963
23 AQK 0.8955
24 FLC 0.8943
25 HJ7 0.8923
26 EKN 0.8915
27 5WN 0.8914
28 NQM 0.8900
29 AVO 0.8898
30 PDC 0.8888
31 R1P 0.8886
32 D6G 0.8877
33 BG6 0.8874
34 IOS 0.8868
35 PPK 0.8866
36 G6P 0.8856
37 PMV 0.8848
38 LEL 0.8848
39 HCT 0.8847
40 VM1 0.8844
41 AVJ 0.8839
42 FWB 0.8837
43 GLP 0.8830
44 3LJ 0.8830
45 3PO 0.8815
46 0FA 0.8815
47 GLY LEU 0.8814
48 49P 0.8813
49 AOZ 0.8811
50 QMS 0.8810
51 CXA 0.8809
52 LX1 0.8807
53 DY8 0.8799
54 NIG 0.8799
55 BGP 0.8797
56 S3P 0.8795
57 M3Q 0.8794
58 AZM 0.8792
59 TU0 0.8790
60 DA4 0.8781
61 0GY 0.8778
62 ALA GLN 0.8773
63 GLY ASP 0.8758
64 NCD 0.8756
65 G1P 0.8753
66 LRW 0.8750
67 EWG 0.8749
68 TNG 0.8742
69 XEN 0.8736
70 5F5 0.8729
71 5TZ 0.8724
72 790 0.8723
73 IL5 0.8721
74 BZS 0.8715
75 ING 0.8702
76 23N 0.8699
77 BOQ 0.8691
78 TX4 0.8690
79 7QD 0.8682
80 F6P 0.8681
81 DX5 0.8673
82 GFP 0.8672
83 A6P 0.8672
84 MNP 0.8666
85 TRP 0.8665
86 HSA 0.8664
87 ALA GLU 0.8663
88 6DP 0.8662
89 PTS 0.8660
90 M1P 0.8659
91 ATX 0.8657
92 2UZ 0.8656
93 AOR 0.8655
94 TA6 0.8654
95 F1X 0.8651
96 2CG 0.8649
97 SSC 0.8626
98 JV4 0.8622
99 14W 0.8621
100 MP5 0.8617
101 GPM 0.8601
102 CH5 0.8596
103 M6P 0.8594
104 IOP 0.8590
105 9BF 0.8589
106 DXP 0.8585
107 K48 0.8583
108 AVA 0.8576
109 MRU 0.8575
110 AGP 0.8571
111 RSM 0.8561
112 3EB 0.8556
113 AVI 0.8555
114 OW7 0.8553
115 H6P 0.8550
116 TRC 0.8550
117 6HP 0.8540
118 CE2 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HHJ; Ligand: 3PG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2hhj.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2HHJ; Ligand: DG2; 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: 2hhj.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2HHJ; Ligand: 3PG; 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: 2hhj.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2HHJ; Ligand: DG2; 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: 2hhj.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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