Receptor
PDB id Resolution Class Description Source Keywords
4M49 2.05 Å EC: 1.1.1.27 LACTATE DEHYDROGENASE A IN COMPLEX WITH A SUBSTITUTED PYRAZI INHIBITOR COMPOUND 18 HOMO SAPIENS DEHYDROGENASE/REDUCTASE NICOTINAMIDE ADENINE DINUCLEOTIDE NOXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION OF 2-AMINO-5-ARYL-PYRAZINES AS INHIB HUMAN LACTATE DEHYDROGENASE. BIOORG.MED.CHEM.LETT. V. 23 5533 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 D:803;
C:804;
A:804;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
22Y A:803;
D:802;
C:803;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 5 uM
368.817 C19 H17 Cl N4 O2 C[C@H...
EPE C:802;
A:802;
B:802;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
NAI C:801;
D:801;
B:801;
A:801;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
665.441 C21 H29 N7 O14 P2 c1nc(...
LAC B:803;
Valid;
none;
submit data
90.078 C3 H6 O3 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZVV 2.2 Å EC: 1.1.1.27 LACTATE DEHYDROGENASE A IN COMPLEX WITH A TRISUBSTITUTED PIP 4-DIONE INHIBITOR GNE-140 HOMO SAPIENS OXIDOREDUCTASE INHIBITOR COMPLEX LDHA-G02792140 OXIDOREDUCOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: METABOLIC PLASTICITY UNDERPINS INNATE AND ACQUIRED RESISTANCE TO LDHA INHIBITION. NAT.CHEM.BIOL. V. 12 779 2016
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 5W8I ic50 = 0.15 uM 9YD C13 H7 F2 N3 O3 S c1cc(c(cc1....
2 4QO7 Kd = 3.5 uM 36V C18 H15 N O4 S c1ccc(cc1)....
3 5W8H ic50 = 23.4 uM 9Y1 C14 H7 F4 N3 O2 S c1cc(ccc1c....
4 5W8J ic50 = 0.672 uM 9Y7 C20 H14 F2 N4 O5 S2 c1cc(ccc1C....
5 4AJE Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
6 4I9H Kd = 0.068 uM 1E4 C33 H31 Cl F N3 O12 S COc1cc(c(c....
7 5KKC - 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
8 4AJP Kd = 0.093 uM 0SN C25 H27 N3 O6 S Cc1nc2ccc(....
9 4R68 ic50 = 6 nM W31 C28 H23 Cl3 O4 S C[C@@H](c1....
10 5W8K ic50 = 0.672 uM 9Y7 C20 H14 F2 N4 O5 S2 c1cc(ccc1C....
11 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
12 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
13 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
14 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
15 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
16 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
17 5W8L ic50 = 0.032 uM 9YA C30 H26 N4 O4 S2 c1ccc(cc1)....
18 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
19 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
20 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
21 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
22 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
23 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
24 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
25 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
26 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
27 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
28 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
29 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
30 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
31 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
32 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
33 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
34 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
35 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
36 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1V6A - TRE C12 H22 O11 C([C@@H]1[....
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 ic50 = 0.672 uM 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 0SN 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 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
14 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
15 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
16 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
17 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
18 5W8L ic50 = 0.032 uM 9YA C30 H26 N4 O4 S2 c1ccc(cc1)....
19 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
20 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
21 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
22 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
23 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
24 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
25 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
26 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
27 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
28 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
29 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
30 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
31 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
32 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
33 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
34 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
35 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
36 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
37 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
38 1LDM - OXM C2 H3 N O3 C(=O)(C(=O....
39 6CEP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 1I0Z - OXM C2 H3 N O3 C(=O)(C(=O....
50% Homology Family (73)
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 - TRE C12 H22 O11 C([C@@H]1[....
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 - OXM C2 H3 N O3 C(=O)(C(=O....
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 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
24 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
25 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
26 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
27 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
28 5W8L ic50 = 0.032 uM 9YA C30 H26 N4 O4 S2 c1ccc(cc1)....
29 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
30 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
31 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
32 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
33 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
34 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
35 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
36 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
37 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
38 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
39 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
40 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
41 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
42 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
43 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
44 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
45 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
46 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
47 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
48 1HYE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 1GUZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 4PLF - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
51 4PLG - OXM C2 H3 N O3 C(=O)(C(=O....
52 1LLD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 1LTH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 5ZI4 - OAA C4 H3 O5 C(C(=O)C(=....
55 5ZI2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 1PZH - OXL C2 O4 C(=O)(C(=O....
57 1PZF - OXL C2 O4 C(=O)(C(=O....
58 1LDM - OXM C2 H3 N O3 C(=O)(C(=O....
59 1EZ4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 6CEP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 1I0Z - OXM C2 H3 N O3 C(=O)(C(=O....
62 1EMD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 1IB6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
64 5KKA Ki = 34 nM 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
65 2CMD - CIT C6 H8 O7 C(C(=O)O)C....
66 1IE3 Ki = 56 mM PYR C3 H4 O3 CC(=O)C(=O....
67 1MLD - CIT C6 H8 O7 C(C(=O)O)C....
68 1UXK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
69 1UR5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70 1GUY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
71 1UXI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
72 1UXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
73 1O6Z - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 22Y; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 22Y 1 1
Ligand no: 2; Ligand: NAI; Similar ligands found: 262
No: Ligand ECFP6 Tc MDL keys Tc
1 NAI 1 1
2 0WD 0.814815 0.986842
3 NDP 0.803738 0.986842
4 AP0 0.743119 0.961039
5 NMN AMP PO4 0.704348 0.960526
6 NAX 0.663717 0.961538
7 A2D 0.659574 0.933333
8 80F 0.65 0.925926
9 6V0 0.649123 0.986842
10 TXE 0.62931 0.948052
11 BA3 0.628866 0.933333
12 AP5 0.622449 0.933333
13 B4P 0.622449 0.933333
14 TXD 0.62069 0.923077
15 AR6 0.613861 0.907895
16 APR 0.613861 0.907895
17 EAD 0.609375 0.961538
18 SAP 0.607843 0.8625
19 AGS 0.607843 0.8625
20 ADP 0.606061 0.907895
21 HEJ 0.60396 0.907895
22 50T 0.60396 0.871795
23 ATP 0.60396 0.907895
24 AN2 0.6 0.896104
25 AT4 0.6 0.873418
26 A22 0.598131 0.921053
27 AQP 0.598039 0.907895
28 5FA 0.598039 0.907895
29 M33 0.594059 0.896104
30 CA0 0.594059 0.909091
31 AD9 0.592233 0.884615
32 NAJ PZO 0.592 0.935897
33 P1H 0.590909 0.9375
34 ACP 0.588235 0.884615
35 4AD 0.587156 0.886076
36 A1R 0.587156 0.851852
37 PRX 0.582524 0.8375
38 ANP 0.580952 0.884615
39 3OD 0.580357 0.909091
40 SRP 0.579439 0.873418
41 ADX 0.578431 0.821429
42 OAD 0.576577 0.909091
43 5AL 0.575472 0.896104
44 NAJ PYZ 0.573643 0.890244
45 A3R 0.572727 0.851852
46 ADJ 0.569106 0.890244
47 UP5 0.566667 0.960526
48 ACQ 0.566038 0.884615
49 9X8 0.5625 0.8625
50 A 0.561224 0.881579
51 AMP 0.561224 0.881579
52 ATF 0.555556 0.873418
53 6YZ 0.550459 0.884615
54 8QN 0.54955 0.896104
55 25L 0.547826 0.921053
56 4TC 0.544715 0.935897
57 AMO 0.544643 0.897436
58 PAJ 0.544643 0.853659
59 ADQ 0.544643 0.909091
60 ABM 0.544554 0.858974
61 NPW 0.544 0.949367
62 WAQ 0.54386 0.851852
63 LAD 0.54386 0.831325
64 PR8 0.54386 0.821429
65 DQV 0.541667 0.946667
66 DG1 0.541353 0.986842
67 1DG 0.541353 0.986842
68 00A 0.539823 0.875
69 NZQ 0.539683 0.974026
70 BIS 0.53913 0.851852
71 1ZZ 0.53913 0.811765
72 APC 0.537736 0.873418
73 OMR 0.536585 0.823529
74 OOB 0.535714 0.921053
75 25A 0.535714 0.907895
76 5SV 0.535714 0.797619
77 3UK 0.535088 0.909091
78 A12 0.533981 0.873418
79 AP2 0.533981 0.873418
80 B5V 0.530435 0.897436
81 DND 0.528455 0.922078
82 NXX 0.528455 0.922078
83 CNA 0.527559 0.922078
84 DLL 0.526316 0.921053
85 AHX 0.526316 0.864198
86 PTJ 0.525862 0.841463
87 ME8 0.525862 0.811765
88 FYA 0.525862 0.871795
89 NB8 0.525862 0.864198
90 B5M 0.525424 0.886076
91 YAP 0.525424 0.886076
92 SRA 0.524752 0.8375
93 SON 0.52381 0.873418
94 TAT 0.522936 0.873418
95 T99 0.522936 0.873418
96 ADP VO4 0.522523 0.871795
97 VO4 ADP 0.522523 0.871795
98 48N 0.520325 0.864198
99 YLP 0.520325 0.793103
100 YLB 0.52 0.793103
101 AU1 0.518868 0.884615
102 ADP PO3 0.518519 0.881579
103 9SN 0.516949 0.864198
104 DAL AMP 0.513274 0.871795
105 TXA 0.512821 0.897436
106 B5Y 0.512605 0.886076
107 FA5 0.512605 0.897436
108 GAP 0.509091 0.860759
109 9ZA 0.508772 0.851852
110 9ZD 0.508772 0.851852
111 4UU 0.508197 0.960526
112 YLC 0.507937 0.833333
113 T5A 0.507812 0.925926
114 RBY 0.504587 0.873418
115 ADV 0.504587 0.873418
116 TYR AMP 0.504132 0.8625
117 4UW 0.504 0.924051
118 TXP 0.503876 0.911392
119 ALF ADP 0.5 0.817073
120 G3A 0.5 0.8875
121 F2R 0.5 0.813953
122 TYM 0.5 0.897436
123 ADP ALF 0.5 0.817073
124 LAQ 0.5 0.811765
125 COD 0.496183 0.786517
126 139 0.496124 0.9125
127 YLA 0.496124 0.813953
128 G5P 0.495935 0.8875
129 AFH 0.495935 0.853659
130 XAH 0.495868 0.811765
131 BT5 0.492424 0.784091
132 AYB 0.492308 0.784091
133 A4P 0.492188 0.880952
134 GTA 0.491935 0.855422
135 4UV 0.491803 0.960526
136 A2R 0.491228 0.896104
137 MAP 0.486957 0.8625
138 NAD 0.484848 0.921053
139 XNP 0.484848 0.936709
140 UPA 0.484375 0.948052
141 7MD 0.483871 0.833333
142 ARG AMP 0.483871 0.781609
143 MYR AMP 0.483333 0.790698
144 NA7 0.483051 0.873418
145 YLY 0.477941 0.784091
146 ATR 0.477477 0.881579
147 AOC 0.47619 0.792208
148 ATP A A A 0.47541 0.894737
149 BTX 0.473684 0.793103
150 5AS 0.472222 0.736264
151 GA7 0.472 0.873418
152 LMS 0.471154 0.77907
153 NAQ 0.471014 0.864198
154 ADP BMA 0.470588 0.884615
155 N0B 0.467626 0.835294
156 A A 0.466667 0.883117
157 A3D 0.466667 0.909091
158 NJP 0.466165 0.910256
159 IOT 0.465649 0.784091
160 AF3 ADP 3PG 0.465116 0.809524
161 PAP 0.464286 0.894737
162 NAE 0.463768 0.886076
163 7MC 0.461538 0.813953
164 DZD 0.459259 0.876543
165 ZID 0.457143 0.909091
166 TAD 0.456693 0.853659
167 2A5 0.455357 0.8375
168 62F 0.453947 0.833333
169 AHZ 0.453125 0.790698
170 FB0 0.452055 0.76087
171 JB6 0.45082 0.851852
172 ITT 0.45045 0.857143
173 7D4 0.45045 0.825
174 LPA AMP 0.449612 0.790698
175 G5A 0.447368 0.755556
176 LEU LMS 0.446281 0.731183
177 M24 0.446043 0.843373
178 AVV 0.445378 0.841463
179 NDC 0.442177 0.864198
180 NSS 0.441667 0.775281
181 4TA 0.441176 0.890244
182 VMS 0.440678 0.764045
183 54H 0.440678 0.764045
184 7D3 0.440367 0.825
185 5CD 0.44 0.753247
186 PPS 0.439655 0.8
187 XYA 0.438776 0.789474
188 ADN 0.438776 0.789474
189 RAB 0.438776 0.789474
190 NDE 0.438356 0.897436
191 NVA LMS 0.438017 0.731183
192 AR6 AR6 0.4375 0.883117
193 TSB 0.436975 0.793103
194 53H 0.436975 0.755556
195 8X1 0.436975 0.731183
196 DTA 0.436893 0.759494
197 A2P 0.436364 0.868421
198 A3P 0.436364 0.881579
199 A5A 0.435897 0.781609
200 FNK 0.435065 0.840909
201 HFD 0.434783 0.8625
202 ODP 0.433824 0.924051
203 SFG 0.433628 0.725
204 Z5A 0.433566 0.858824
205 6FA 0.433333 0.835294
206 SSA 0.432203 0.775281
207 J7C 0.431193 0.702381
208 DTP 0.431034 0.825
209 P5A 0.430894 0.723404
210 AMP NAD 0.430657 0.896104
211 5N5 0.43 0.766234
212 DSZ 0.429752 0.775281
213 LSS 0.429752 0.73913
214 52H 0.428571 0.755556
215 SFD 0.427632 0.731959
216 9K8 0.427419 0.712766
217 6AD 0.42735 0.831325
218 EP4 0.427184 0.707317
219 FDA 0.426667 0.870588
220 ARU 0.42623 0.788235
221 6RE 0.425926 0.694118
222 A4D 0.425743 0.766234
223 5CA 0.425 0.775281
224 3DH 0.424528 0.725
225 AV2 0.423729 0.835443
226 AMP DBH 0.421875 0.860759
227 U A 0.421429 0.923077
228 DAT 0.421053 0.825
229 5X8 0.421053 0.7375
230 GSU 0.419355 0.755556
231 MTA 0.419048 0.725
232 3AT 0.418803 0.883117
233 ETB 0.41844 0.786517
234 DCA 0.41844 0.777778
235 FAD 0.418301 0.845238
236 FAS 0.418301 0.845238
237 A3N 0.418182 0.759494
238 F2N 0.417178 0.850575
239 7D5 0.415094 0.8
240 A U 0.414815 0.910256
241 YSA 0.414062 0.775281
242 0T1 0.412587 0.777778
243 A C A C 0.411348 0.8875
244 2AM 0.411215 0.857143
245 9JJ 0.409938 0.855422
246 M2T 0.409524 0.690476
247 KAA 0.408 0.731183
248 7C5 0.407692 0.790123
249 3AM 0.407407 0.844156
250 NAP 0.406897 0.909091
251 8PZ 0.40625 0.795455
252 PUA 0.405594 0.9
253 FAY 0.405063 0.855422
254 P5F 0.404908 0.83908
255 EEM 0.403361 0.670455
256 COA 0.402778 0.777778
257 RFL 0.402516 0.816092
258 GJV 0.401786 0.686047
259 SA8 0.401709 0.686047
260 U A C C 0.401408 0.898734
261 WSA 0.4 0.784091
262 G A A A 0.4 0.841463
Ligand no: 3; Ligand: LAC; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 LAC 1 1
2 2OP 1 1
3 HBS 0.6 0.615385
4 HBR 0.6 0.615385
5 2RH 0.5 0.631579
6 TAR 0.5 0.611111
7 TLA 0.5 0.611111
8 SRT 0.5 0.611111
9 IPM 0.47619 0.631579
10 KIV 0.444444 0.625
11 LFC 0.434783 0.8
12 23B 0.428571 0.631579
13 QFH 0.428571 0.631579
14 WTZ 0.428571 0.631579
15 RAT 0.421053 0.611111
16 LGT 0.421053 0.611111
17 GAE 0.421053 0.611111
18 3LR 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZVV; Ligand: GN0; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4zvv.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
1 2VT3 ATP 2.7907
Pocket No.: 2; Query (leader) PDB : 4ZVV; Ligand: NAD; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4zvv.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 2VT3 ATP 2.7907
Pocket No.: 3; Query (leader) PDB : 4ZVV; Ligand: NAD; 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: 4zvv.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ZVV; Ligand: GN0; 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: 4zvv.bio1) has 64 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ZVV; Ligand: NAD; 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: 4zvv.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ZVV; Ligand: NAD; 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: 4zvv.bio1) has 64 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ZVV; Ligand: GN0; 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: 4zvv.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4ZVV; Ligand: GN0; 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: 4zvv.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
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