Receptor
PDB id Resolution Class Description Source Keywords
2HVW 1.67 Å EC: 3.5.4.12 CRYSTAL STRUCTURE OF DCMP DEAMINASE FROM STREPTOCOCCUS MUTAN STREPTOCOCCUS MUTANS 3-LAYER (ALPHA-BETA)-SANDWICH PROTEIN-LIAND COMPLEX HYDROL
Ref.: CRYSTAL STRUCTURES OF STREPTOCOCCUS MUTANS 2'-DEOXYCYTIDYLATE DEAMINASE AND ITS COMPLEX WITH S ANALOG AND ALLOSTERIC REGULATOR DCTP X MG2+. J.MOL.BIOL. V. 377 220 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCP B:1202;
C:1203;
Valid;
Valid;
none;
none;
submit data
467.157 C9 H16 N3 O13 P3 C1[C@...
DDN A:1301;
B:1302;
C:1303;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
310.198 C9 H15 N2 O8 P C1[C@...
DIO A:1401;
B:1402;
C:1403;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
88.105 C4 H8 O2 C1COC...
MG B:1102;
A:1101;
C:1103;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
CDP A:1201;
Valid;
none;
submit data
403.176 C9 H15 N3 O11 P2 C1=CN...
ZN A:1001;
A:1002;
B:1003;
B:1004;
C:1005;
C:1006;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HVW 1.67 Å EC: 3.5.4.12 CRYSTAL STRUCTURE OF DCMP DEAMINASE FROM STREPTOCOCCUS MUTAN STREPTOCOCCUS MUTANS 3-LAYER (ALPHA-BETA)-SANDWICH PROTEIN-LIAND COMPLEX HYDROL
Ref.: CRYSTAL STRUCTURES OF STREPTOCOCCUS MUTANS 2'-DEOXYCYTIDYLATE DEAMINASE AND ITS COMPLEX WITH S ANALOG AND ALLOSTERIC REGULATOR DCTP X MG2+. J.MOL.BIOL. V. 377 220 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2HVW - DDN C9 H15 N2 O8 P C1[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 2 families.
1 2HVW - DDN C9 H15 N2 O8 P C1[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 2 families.
1 2HVW - DDN C9 H15 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DCP; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 DCP 1 1
2 YYY 0.884058 1
3 DC 0.760563 0.985714
4 DCM 0.760563 0.985714
5 0KX 0.708861 0.972222
6 DCP MG 0.646341 0.943662
7 DCT 0.621951 0.971831
8 CTP 0.609756 0.90411
9 DUT 0.609756 0.929577
10 HF4 0.609756 0.90411
11 DCZ 0.605634 0.847222
12 LDC 0.605634 0.847222
13 GTF 0.581395 0.891892
14 TTP 0.55814 0.891892
15 6U4 0.554348 0.921053
16 CDP 0.535714 0.90411
17 DUD 0.52381 0.929577
18 F6G 0.516854 0.905405
19 GCQ 0.511364 0.891892
20 8DG 0.505263 0.875
21 TYD 0.477273 0.891892
22 5CM 0.471264 0.945205
23 CPA 0.468468 0.85
24 DOC 0.464286 0.957747
25 7XL 0.462366 0.88
26 0RC 0.462366 0.881579
27 CXY 0.46 0.88
28 CGP 0.452174 0.841463
29 C2G 0.447917 0.891892
30 C5P 0.447059 0.890411
31 C 0.447059 0.890411
32 CAR 0.447059 0.890411
33 2TM 0.44086 0.918919
34 CDM 0.44 0.858974
35 C5G 0.435644 0.855263
36 8GD 0.43299 0.875
37 DTP 0.43299 0.831169
38 UMP 0.430233 0.915493
39 DU 0.430233 0.915493
40 DGT 0.43 0.848101
41 CDC 0.43 0.77381
42 TLO 0.415842 0.844156
43 DUP 0.414894 0.90411
44 UTP 0.413043 0.849315
45 523 0.412371 0.921053
46 0FX 0.411215 0.835443
47 8DD 0.41 0.835443
48 U5F 0.408602 0.849315
49 HF7 0.405941 0.820513
50 T3F 0.40566 0.835443
51 T3Q 0.40566 0.835443
52 C3P 0.402299 0.876712
53 DDN 0.402299 0.915493
54 C2P 0.402299 0.916667
55 CDP MG 0.402174 0.851351
Ligand no: 2; Ligand: DDN; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 DDN 1 1
2 UMP 0.632353 1
3 DU 0.632353 1
4 5IU 0.561644 0.929577
5 UFP 0.555556 0.929577
6 BRU 0.547945 0.929577
7 5HU 0.547945 0.942857
8 TMP 0.547945 0.956522
9 DCM 0.527027 0.928571
10 DC 0.527027 0.928571
11 DUD 0.506494 0.985075
12 UC5 0.506494 0.970588
13 5CM 0.506494 0.890411
14 BVP 0.5 0.942857
15 DUT 0.481481 0.985075
16 DUP 0.47561 0.956522
17 DUN 0.475 0.956522
18 UMC 0.466667 0.941176
19 QBT 0.460526 0.927536
20 DUT MG 0.440476 0.955224
21 TYD 0.439024 0.942857
22 UMP AF3 PO4 0.430233 0.876712
23 YYY 0.421687 0.915493
24 TTP 0.418605 0.942857
25 DUS 0.415584 0.853333
26 8OG 0.406977 0.835443
27 DCP 0.402299 0.915493
28 ZEB 0.4 0.771429
Ligand no: 3; Ligand: CDP; Similar ligands found: 100
No: Ligand ECFP6 Tc MDL keys Tc
1 CDP 1 1
2 HF4 0.895522 1
3 CTP 0.895522 1
4 CAR 0.787879 0.985507
5 C 0.787879 0.985507
6 C5P 0.787879 0.985507
7 7XL 0.77027 0.944444
8 0RC 0.77027 0.918919
9 2TM 0.743243 0.958333
10 C2G 0.74026 0.957747
11 CDC 0.725 0.82716
12 CDP MG 0.722222 0.942857
13 C5G 0.707317 0.944444
14 CDM 0.695122 0.894737
15 CXY 0.678571 0.944444
16 AR3 0.636364 0.857143
17 CTN 0.636364 0.857143
18 1AA 0.619565 0.906667
19 A7R 0.606383 0.931507
20 UDP 0.605263 0.942029
21 I5A 0.602941 0.816901
22 YYY 0.582278 0.90411
23 CDP RB0 0.577778 0.917808
24 GCQ 0.560976 0.90411
25 C3P 0.56 0.942857
26 MCN 0.557692 0.819277
27 PMT 0.554455 0.85
28 91P 0.553398 0.851852
29 UTP 0.54321 0.942029
30 2AA 0.542857 0.693878
31 16B 0.538462 0.917808
32 CSV 0.536842 0.905405
33 CSQ 0.536842 0.905405
34 U5F 0.536585 0.942029
35 DCP 0.535714 0.90411
36 GTF 0.523256 0.90411
37 C2P 0.519481 0.957143
38 PCD 0.517857 0.781609
39 FZQ 0.511364 0.797619
40 FN5 0.509434 0.871795
41 GPC 0.509091 0.819277
42 CSF 0.504587 0.871795
43 DKZ 0.5 0.746667
44 NCC 0.495413 0.918919
45 HQ5 0.48913 0.758621
46 UNP 0.488372 0.915493
47 DCT 0.488372 0.90411
48 TKW 0.4875 0.971429
49 G G 6MZ C 0.486239 0.814815
50 G C 0.481818 0.8375
51 5GW 0.477778 0.890411
52 5HM 0.47561 0.958333
53 BUP 0.471264 0.878378
54 YSC 0.469388 0.767442
55 DCM 0.463415 0.890411
56 DC 0.463415 0.890411
57 UPP 0.451613 0.888889
58 UDH 0.451613 0.844156
59 G8D 0.450549 0.907895
60 U 0.45 0.927536
61 U5P 0.45 0.927536
62 C5P SIA 0.447368 0.893333
63 660 0.446809 0.876712
64 UFM 0.446809 0.888889
65 GDU 0.446809 0.888889
66 URM 0.446809 0.876712
67 UPG 0.446809 0.888889
68 8OD 0.445652 0.855263
69 0KX 0.444444 0.88
70 UPU 0.444444 0.887324
71 4GW 0.443299 0.866667
72 DOC 0.439024 0.890411
73 M7G 0.43617 0.829268
74 U2F 0.43299 0.842105
75 UFG 0.43299 0.842105
76 UPF 0.43299 0.842105
77 2KH 0.431818 0.915493
78 AWU 0.427083 0.888889
79 CG2 0.421053 0.873418
80 G3N 0.42 0.890411
81 UDP UDP 0.418605 0.885714
82 UDX 0.418367 0.888889
83 UAD 0.418367 0.888889
84 44P 0.416667 0.902778
85 3UC 0.415842 0.842105
86 DCP MG 0.413043 0.851351
87 M7M 0.412371 0.797619
88 8GT 0.410526 0.907895
89 V12 0.41 0.75
90 UGB 0.41 0.901408
91 UGA 0.41 0.901408
92 USQ 0.41 0.780488
93 UGF 0.405941 0.853333
94 UP5 0.405405 0.857143
95 GEO 0.405063 0.783784
96 UDM 0.403846 0.864865
97 H6Y 0.402062 0.855263
98 NVG 0.401961 0.731707
99 CTP C C C C 0.4 0.915493
100 6MZ C U 0.4 0.814815
Similar Ligands (3D)
Ligand no: 1; Ligand: DCP; Similar ligands found: 16
No: Ligand Similarity coefficient
1 HEJ 0.9343
2 DZ4 0.9320
3 2KH 0.9268
4 D3T 0.9176
5 ATP 0.9141
6 AGS 0.9032
7 HDV 0.8991
8 UNP 0.8939
9 APC 0.8885
10 ACP 0.8847
11 ANP 0.8734
12 GTP 0.8670
13 UDP 0.8657
14 ADP BEF 0.8644
15 ALF ADP 0.8568
16 ADP ALF 0.8561
Ligand no: 2; Ligand: DDN; Similar ligands found: 79
No: Ligand Similarity coefficient
1 U 0.9803
2 C5P 0.9698
3 U5P 0.9644
4 C 0.9577
5 H2U 0.9552
6 FDM 0.9551
7 NYM 0.9548
8 CH 0.9543
9 FN5 0.9543
10 UP6 0.9500
11 DOC 0.9465
12 16B 0.9449
13 5BU 0.9402
14 BMP 0.9361
15 CAR 0.9308
16 5FU 0.9278
17 NUP 0.9275
18 PSU 0.9234
19 BMQ 0.9217
20 AMP 0.9211
21 TKW 0.9211
22 AIR 0.9195
23 PFU 0.9165
24 D4M 0.9163
25 2DT 0.9163
26 AMZ 0.9154
27 C2R 0.9124
28 S5P 0.9102
29 9L3 0.9097
30 U6M 0.9083
31 DA 0.9064
32 D5M 0.9063
33 DI 0.9060
34 O7E 0.9043
35 MZP 0.9032
36 IMP 0.9019
37 FNU 0.9014
38 5HM 0.9012
39 T3S 0.9002
40 AS 0.8990
41 U4S 0.8980
42 6CN 0.8968
43 IRN 0.8956
44 ATM 0.8950
45 CNU 0.8950
46 CMP 0.8883
47 GAR 0.8867
48 JW5 0.8857
49 5GP 0.8844
50 71V 0.8843
51 TXS 0.8823
52 8BR 0.8787
53 G 0.8785
54 NMN 0.8782
55 FMP 0.8779
56 DG 0.8731
57 IRP 0.8726
58 RP1 0.8726
59 U2S 0.8723
60 PZB 0.8712
61 SP1 0.8710
62 6MA 0.8696
63 OMP 0.8694
64 MTA 0.8691
65 5QT 0.8685
66 MTM 0.8678
67 6SY 0.8675
68 XMP 0.8664
69 NCN 0.8658
70 8OP 0.8652
71 CDP 0.8643
72 DUR 0.8612
73 AZU 0.8581
74 VIB 0.8575
75 UDP 0.8568
76 STS 0.8563
77 SIJ 0.8537
78 URI 0.8527
79 4X2 0.8524
Ligand no: 3; Ligand: CDP; Similar ligands found: 38
No: Ligand Similarity coefficient
1 DUD 0.9790
2 TBD 0.9634
3 TYD 0.9611
4 ADP 0.9333
5 D4D 0.9313
6 DUN 0.9274
7 ADX 0.9253
8 IDP 0.9252
9 BEF ADP 0.9235
10 AU1 0.9225
11 AN2 0.9215
12 ADP MG 0.9194
13 UMP 0.9193
14 AP2 0.9182
15 A12 0.9182
16 DGI 0.9158
17 M33 0.9122
18 CUU 0.9102
19 GDP 0.9093
20 AMP 0.9080
21 U3S 0.9071
22 DAT 0.9016
23 TMP 0.8942
24 U1S 0.8914
25 CH 0.8874
26 H2U 0.8816
27 2A5 0.8762
28 DU 0.8746
29 SON 0.8726
30 SSA 0.8707
31 AZD 0.8684
32 7D3 0.8672
33 T3S 0.8656
34 DDN 0.8643
35 DUT 0.8631
36 AMZ 0.8619
37 C8M 0.8613
38 BMP 0.8569
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HVW; Ligand: DDN; 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: 2hvw.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2HVW; Ligand: DDN; 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: 2hvw.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2HVW; Ligand: DDN; 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: 2hvw.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2HVW; Ligand: DDN; 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: 2hvw.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2HVW; Ligand: DCP; 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: 2hvw.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2HVW; Ligand: DCP; 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: 2hvw.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2HVW; Ligand: DCP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2hvw.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2HVW; Ligand: DCP; 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: 2hvw.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2HVW; Ligand: DDN; 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: 2hvw.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2HVW; Ligand: DDN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2hvw.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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