Receptor
PDB id Resolution Class Description Source Keywords
1V6A 2.3 Å EC: 1.1.1.27 CRYSTAL STRUCTURE OF L-LACTATE DEHYDROGENASE FROM CYPRINUS C CYPRINUS CARPIO L-LACTATE DEHYDROGENASE CYPRINUS CARPIO NADH M-TYPE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF L-LACTATE DEHYDROGENASE FROM C CARPIO TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLC GLC D:1;
F:1;
E:1;
C:1;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
360.312 n/a OCC1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1V6A 2.3 Å EC: 1.1.1.27 CRYSTAL STRUCTURE OF L-LACTATE DEHYDROGENASE FROM CYPRINUS C CYPRINUS CARPIO L-LACTATE DEHYDROGENASE CYPRINUS CARPIO NADH M-TYPE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF L-LACTATE DEHYDROGENASE FROM C CARPIO TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1V6A - GLC GLC n/a n/a
70% Homology Family (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1V6A - GLC GLC n/a n/a
2 5W8I ic50 = 0.15 uM 9YD C13 H7 F2 N3 O3 S c1cc(c(cc1....
3 4QO7 Kd = 3.5 uM 36V C18 H15 N O4 S c1ccc(cc1)....
4 5W8H ic50 = 23.4 uM 9Y1 C14 H7 F4 N3 O2 S c1cc(ccc1c....
5 5W8J Kd = 370 nM 9Y7 C20 H14 F2 N4 O5 S2 c1cc(ccc1C....
6 4AJE Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
7 4I9H Kd = 0.068 uM 1E4 C33 H31 Cl F N3 O12 S COc1cc(c(c....
8 5KKC - 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
9 4AJP Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
10 4R68 ic50 = 6 nM W31 C28 H23 Cl3 O4 S C[C@@H](c1....
11 5W8K ic50 = 0.672 uM 9Y7 C20 H14 F2 N4 O5 S2 c1cc(ccc1C....
12 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
13 5ZJD - MLI C3 H2 O4 C(C(=O)[O-....
14 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
15 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
16 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
17 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
18 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
19 5W8L ic50 = 0.032 uM 9YA C30 H26 N4 O4 S2 c1ccc(cc1)....
20 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
21 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
22 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
23 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
24 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
25 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
26 6Q0D ic50 = 22 nM P8M C31 H28 F2 N4 O4 S2 c1cc(c(cc1....
27 6Q13 ic50 = 40 nM P8V C31 H25 F N4 O4 S3 Cc1ccc(s1)....
28 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
29 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
30 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
31 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
32 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
33 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
34 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
35 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
36 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
37 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
38 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
39 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
40 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
41 1LDM - OXM C2 H3 N O3 C(=O)(C(=O....
42 6CEP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 1I0Z - OXM C2 H3 N O3 C(=O)(C(=O....
50% Homology Family (78)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PLT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
2 4PLY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 4PLW - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
4 4PLV - 2OP C3 H6 O3 C[C@@H](C(....
5 4PLH - OXM C2 H3 N O3 C(=O)(C(=O....
6 2V7P - OXM C2 H3 N O3 C(=O)(C(=O....
7 3VPH - FBP C6 H14 O12 P2 C([C@@H]1[....
8 1V6A - GLC GLC n/a n/a
9 1U4S - BIH C10 H8 O6 S2 c1cc(cc2c1....
10 4PLZ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 1T2D - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1T25 ic50 = 1.1 uM GAG C4 H3 N O4 c1c(c(no1)....
13 1T26 ic50 = 0.14 uM GBD C3 H2 N2 O3 S c1(c(nsn1)....
14 2A94 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
15 1LDG - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
16 1T2C - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 1U4O - NDD C12 H8 O4 c1cc(cc2c1....
18 1XIV - RB2 C10 H20 Cl N O5 COC(C1CC(C....
19 1T2E - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
20 1OC4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1A5Z - FBP C6 H14 O12 P2 C([C@@H]1[....
22 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
23 5ZJD - MLI C3 H2 O4 C(C(=O)[O-....
24 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
25 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
26 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
27 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
28 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
29 5W8L ic50 = 0.032 uM 9YA C30 H26 N4 O4 S2 c1ccc(cc1)....
30 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
31 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
32 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
33 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
34 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
35 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
36 6Q0D ic50 = 22 nM P8M C31 H28 F2 N4 O4 S2 c1cc(c(cc1....
37 6Q13 ic50 = 40 nM P8V C31 H25 F N4 O4 S3 Cc1ccc(s1)....
38 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
39 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
40 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
41 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
42 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
43 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
44 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
45 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
46 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
47 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
48 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
49 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
50 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
51 6IHD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 6IHE - MLT C4 H6 O5 C([C@H](C(....
53 1HYE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
54 1GUZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
55 4PLF - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
56 4PLG - OXM C2 H3 N O3 C(=O)(C(=O....
57 1LLD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 1LTH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 5ZI4 - OAA C4 H3 O5 C(C(=O)C(=....
60 5ZI2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 1PZH - OXL C2 O4 C(=O)(C(=O....
62 1PZF - OXL C2 O4 C(=O)(C(=O....
63 1LDM - OXM C2 H3 N O3 C(=O)(C(=O....
64 1EZ4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
65 6CEP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 1I0Z - OXM C2 H3 N O3 C(=O)(C(=O....
67 1EMD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
68 1IB6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
69 5KKA Ki = 34 nM 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
70 2CMD - CIT C6 H8 O7 C(C(=O)O)C....
71 1IE3 Ki = 56 mM PYR C3 H4 O3 CC(=O)C(=O....
72 1MLD - CIT C6 H8 O7 C(C(=O)O)C....
73 1UXK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
74 1UR5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
75 1GUY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
76 1UXI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
77 1UXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
78 1O6Z - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC GLC; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA 1 1
2 MAN 1 1
3 BGC GAL 1 1
4 WOO 1 1
5 GLC GLC 1 1
6 GXL 1 1
7 GLA 1 1
8 GAL GAL 1 1
9 ALL 1 1
10 GAL 1 1
11 BGC 1 1
12 GLC 1 1
13 GIV 1 1
14 FUB 0.653846 0.866667
15 BDR 0.653846 0.866667
16 32O 0.653846 0.866667
17 AHR 0.653846 0.866667
18 Z6J 0.653846 0.866667
19 RIB 0.653846 0.866667
20 BGC GLC GLC GLC GLC GLC 0.488889 0.848485
21 BGC GLC GLC GLC GLC 0.488889 0.848485
22 EMZ 0.472222 0.794118
23 M6P 0.461538 0.675
24 BGP 0.461538 0.675
25 BG6 0.461538 0.675
26 G6P 0.461538 0.675
27 M6D 0.461538 0.675
28 A6P 0.461538 0.675
29 2H5 0.457143 0.875
30 X6X 0.457143 0.777778
31 GCS 0.457143 0.777778
32 SHG 0.457143 0.875
33 1GN 0.457143 0.777778
34 95Z 0.457143 0.777778
35 G2F 0.457143 0.875
36 GAF 0.457143 0.875
37 G3F 0.457143 0.875
38 2FG 0.457143 0.875
39 PA1 0.457143 0.777778
40 GAL GLA 0.454545 0.848485
41 SGC BGC 0.444444 0.8
42 3MG 0.444444 0.875
43 ZB1 0.444444 0.875
44 YIO 0.441176 0.870968
45 2GS 0.432432 0.875
46 AHR AHR 0.428571 0.764706
47 GLF 0.428571 0.84375
48 FUC GAL 0.416667 0.848485
49 GLC GLC GLC GLC BGC GLC GLC 0.416667 0.848485
50 MAN BMA BMA BMA BMA BMA BMA 0.416667 0.848485
51 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
52 BGC BGC BGC 0.408163 0.848485
53 BGC BGC BGC BGC BGC 0.408163 0.848485
54 SGC SGC BGC 0.408163 0.8
55 GLC BGC BGC BGC 0.408163 0.848485
56 BGC BGC BGC BGC BGC BGC 0.408163 0.848485
57 BGC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
58 YIO GAL 0.405405 0.771429
59 NGA 0.404762 0.7
60 HSQ 0.404762 0.7
61 BM3 0.404762 0.7
62 NDG 0.404762 0.7
63 A2G 0.404762 0.7
64 NAG 0.404762 0.7
65 AHR AHR AHR AHR AHR 0.4 0.764706
66 AHR AHR AHR AHR 0.4 0.764706
67 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GLC; Similar ligands found: 137
No: Ligand Similarity coefficient
1 BGC GLC 0.9998
2 GLC BGC 0.9998
3 BGC BGC 0.9995
4 SHG BGC 0.9950
5 NOJ GLC 0.9866
6 TW7 GLC 0.9819
7 ABL 0.9809
8 RR7 GLC 0.9769
9 MAN GLC 0.9758
10 GLF B8D 0.9725
11 BGC Z9D 0.9701
12 BMA BGC 0.9681
13 VDM 0.9677
14 GDQ GLC 0.9660
15 GLC GLA 0.9620
16 MA1 GLC 0.9606
17 BDF GLC 0.9563
18 GCS GCS 0.9561
19 GLC IFM 0.9533
20 GLC DMJ 0.9533
21 GLC 7LQ 0.9524
22 9MR 0.9514
23 BGC GLA 0.9512
24 PA1 GCS 0.9485
25 RZM 0.9455
26 GLC GAL 0.9449
27 FRU GLC 0.9443
28 7D1 MAN 0.9427
29 BMA GAL 0.9409
30 SGC GLC 0.9403
31 IFM MAN 0.9398
32 MYG 0.9392
33 MAN IFM 0.9389
34 BGC OXZ 0.9373
35 BMA MAN 0.9361
36 DMJ MAN 0.9357
37 DGO Z61 0.9338
38 MAN G63 0.9335
39 DGO MAN 0.9332
40 MAN MNM 0.9332
41 MAN MAN 0.9325
42 MMA MAN 0.9313
43 BMA GLA 0.9307
44 IDC 0.9300
45 IFM BGC 0.9298
46 IFM BMA 0.9239
47 Z9N GLC 0.9205
48 GLA GLA 0.9196
49 ZEL MAN 0.9192
50 XYP GCU 0.9176
51 BMA BMA 0.9164
52 3CU GLC 0.9110
53 GLC EDO GLC 0.9109
54 ISX 0.9090
55 MBG GLA 0.9090
56 BQZ 0.9079
57 NOJ BGC 0.9076
58 OTU 0.9075
59 RAM GAD 0.9073
60 XMM 0.9058
61 MAN BMA 0.9057
62 GCU BGC 0.9050
63 MA3 MA2 0.9031
64 BEM BEM 0.9025
65 D2M 0.9015
66 145 0.8995
67 7K2 0.8994
68 BMA IFM 0.8992
69 FRU GAL 0.8991
70 BEM LGU 0.8977
71 IXM 0.8972
72 MHD GAL 0.8955
73 Z5L MAN 0.8946
74 NKH 0.8934
75 LG9 GLC 0.8924
76 XYP XYP 0.8911
77 GLC FRU 0.8902
78 GLC G6P 0.8884
79 MVL BMA 0.8878
80 GLO BGC 0.8878
81 ADA ADA 0.8876
82 MSX MAN 0.8872
83 GAL FUC 0.8837
84 GAA 0.8830
85 FEQ 0.8815
86 EGA GLA 0.8808
87 GLA BEZ 0.8808
88 GTR AQA 0.8806
89 GPM GLC 0.8798
90 DSQ 0.8794
91 TTZ 0.8780
92 DTK 0.8775
93 6EN 0.8773
94 PNA 0.8756
95 NQK 0.8729
96 AHR FUB 0.8724
97 QRP 0.8720
98 683 0.8717
99 XYS XYS 0.8713
100 QUE 0.8699
101 4P8 0.8697
102 TOP 0.8693
103 JMS 0.8692
104 GTR ADA 0.8684
105 IW1 0.8683
106 SDT 0.8682
107 NQE 0.8678
108 FHI 0.8678
109 FUB FUB 0.8667
110 PNW 0.8665
111 BNY 0.8663
112 2AX 0.8660
113 IPD MAN 0.8655
114 ZT2 0.8651
115 1FL 0.8650
116 NE1 0.8648
117 581 0.8637
118 64I 0.8635
119 DIF 0.8634
120 A7M 0.8603
121 XTS 0.8598
122 GS1 GS1 0.8593
123 041 0.8588
124 6J3 0.8583
125 BRY 0.8579
126 EZB 0.8578
127 AD3 0.8576
128 4GU 0.8571
129 CC6 0.8570
130 BWG 0.8568
131 IW6 0.8568
132 6BK 0.8562
133 SMI 0.8559
134 DY9 0.8555
135 17C 0.8553
136 Q7U 0.8547
137 3CA 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1V6A; Ligand: GLC GLC; 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: 1v6a.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1V6A; Ligand: GLC GLC; 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: 1v6a.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1V6A; Ligand: GLC GLC; 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: 1v6a.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1V6A; Ligand: GLC GLC; 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: 1v6a.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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