Receptor
PDB id Resolution Class Description Source Keywords
5NQQ 1.87 Å EC: 1.1.1.27 RABBIT MUSCLE L-LACTATE DEHYDROGENASE IN COMPLEX WITH NADH A OXALOACETATE ORYCTOLAGUS CUNICULUS OXALOACETATE OXIDOREDUCTASE
Ref.: THE SELF-INHIBITORY NATURE OF METABOLIC NETWORKS AN ALLEVIATION THROUGH COMPARTMENTALIZATION. NAT COMMUN V. 8 16018 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 D:403;
A:402;
B:402;
C:403;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
NAI B:401;
A:401;
C:401;
D:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
665.441 C21 H29 N7 O14 P2 c1nc(...
OAA D:402;
C:402;
Valid;
Valid;
none;
none;
Ki = 2.3 mM
131.064 C4 H3 O5 C(C(=...
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 (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4QO7 Kd = 3.5 uM 36V C18 H15 N O4 S c1ccc(cc1)....
2 4AJE Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
3 4I9H Kd = 0.068 uM 1E4 C33 H31 Cl F N3 O12 S COc1cc(c(c....
4 5KKC - 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
5 4AJP Kd = 0.093 uM 0SN C25 H27 N3 O6 S Cc1nc2ccc(....
6 4R68 ic50 = 6 nM W31 C28 H23 Cl3 O4 S C[C@@H](c1....
7 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
8 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
9 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
10 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
11 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
12 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
13 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
14 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
15 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
16 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
17 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
18 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
19 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
20 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
21 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
22 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
23 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
24 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
25 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
26 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
27 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
28 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
29 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
30 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
31 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
70% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1V6A - TRE C12 H22 O11 C([C@@H]1[....
2 1I0Z - OXM C2 H3 N O3 C(=O)(C(=O....
3 4QO7 Kd = 3.5 uM 36V C18 H15 N O4 S c1ccc(cc1)....
4 4AJE Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
5 4I9H Kd = 0.068 uM 1E4 C33 H31 Cl F N3 O12 S COc1cc(c(c....
6 5KKC - 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
7 4AJP Kd = 0.093 uM 0SN C25 H27 N3 O6 S Cc1nc2ccc(....
8 4R68 ic50 = 6 nM W31 C28 H23 Cl3 O4 S C[C@@H](c1....
9 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
10 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
11 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
12 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
13 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
14 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
15 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
16 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
17 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
18 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
19 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
20 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
21 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
22 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
23 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
24 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
25 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
26 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
27 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
28 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
29 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
30 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
31 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
32 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
33 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
34 1LDM - OXM C2 H3 N O3 C(=O)(C(=O....
50% Homology Family (88)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 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 1I0Z - OXM C2 H3 N O3 C(=O)(C(=O....
10 1T24 ic50 = 0.65 uM OXQ C3 H2 N2 O4 c1(c(non1)....
11 1U5A - BIK C11 H8 O4 c1cc(cc2c1....
12 1CET Ki = 1.3 mM CLQ C18 H26 Cl N3 CCN(CC)CCC....
13 1U4S - BIH C10 H8 O6 S2 c1cc(cc2c1....
14 4PLZ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
15 1T2D - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 1T25 ic50 = 1.1 uM GAG C4 H3 N O4 c1c(c(no1)....
17 1T26 ic50 = 0.14 uM GBD C3 H2 N2 O3 S c1(c(nsn1)....
18 2A94 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
19 1LDG - OXM C2 H3 N O3 C(=O)(C(=O....
20 1T2C - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
21 1U4O - NDD C12 H8 O4 c1cc(cc2c1....
22 1XIV - RB2 C10 H20 Cl N O5 COC(C1CC(C....
23 1T2E - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
24 1OC4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 1A5Z - FBP C6 H14 O12 P2 C([C@@H]1[....
26 1HYE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 4QO7 Kd = 3.5 uM 36V C18 H15 N O4 S c1ccc(cc1)....
28 4AJE Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
29 4I9H Kd = 0.068 uM 1E4 C33 H31 Cl F N3 O12 S COc1cc(c(c....
30 5KKC - 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
31 4AJP Kd = 0.093 uM 0SN C25 H27 N3 O6 S Cc1nc2ccc(....
32 4R68 ic50 = 6 nM W31 C28 H23 Cl3 O4 S C[C@@H](c1....
33 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
34 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
35 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
36 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
37 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
38 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
39 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
40 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
41 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
42 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
43 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
44 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
45 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
46 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
47 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
48 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
49 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
50 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
51 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
52 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
53 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
54 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
55 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
56 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
57 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
58 1GV0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 2AA3 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
60 2A92 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
61 1GUZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 4PLC - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
63 4PLF - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
64 4PLG - OXM C2 H3 N O3 C(=O)(C(=O....
65 1LLD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 1LTH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
67 1PZG Ki = 25 mM A3D C22 H28 N6 O14 P2 CC(=O)c1cc....
68 1PZH - OXL C2 O4 C(=O)(C(=O....
69 1PZF - OXL C2 O4 C(=O)(C(=O....
70 1LDM - OXM C2 H3 N O3 C(=O)(C(=O....
71 2HJR - CIT C6 H8 O7 C(C(=O)O)C....
72 1EZ4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
73 1EMD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
74 1IB6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
75 5KKA Ki = 34 nM 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
76 2CMD - CIT C6 H8 O7 C(C(=O)O)C....
77 1IE3 Ki = 56 mM PYR C3 H4 O3 CC(=O)C(=O....
78 1MLD - CIT C6 H8 O7 C(C(=O)O)C....
79 1UXH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
80 1UXJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
81 1UXK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
82 1UR5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
83 1GUY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
84 1UXI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
85 1UXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
86 1O6Z - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
87 1SOW - OXL C2 O4 C(=O)(C(=O....
88 1LDN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAI; Similar ligands found: 249
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 6V0 0.649123 0.986842
9 TXE 0.62931 0.948052
10 BA3 0.628866 0.933333
11 AP5 0.622449 0.933333
12 B4P 0.622449 0.933333
13 TXD 0.62069 0.923077
14 APR 0.613861 0.907895
15 AR6 0.613861 0.907895
16 EAD 0.609375 0.961538
17 AGS 0.607843 0.8625
18 SAP 0.607843 0.8625
19 ADP 0.606061 0.907895
20 ATP 0.60396 0.907895
21 50T 0.60396 0.871795
22 AN2 0.6 0.896104
23 A22 0.598131 0.921053
24 5FA 0.598039 0.907895
25 AQP 0.598039 0.907895
26 CA0 0.594059 0.909091
27 M33 0.594059 0.896104
28 AD9 0.592233 0.884615
29 NAJ PZO 0.592 0.935897
30 P1H 0.590909 0.9375
31 ACP 0.588235 0.884615
32 A1R 0.587156 0.851852
33 4AD 0.587156 0.886076
34 PRX 0.582524 0.8375
35 ANP 0.580952 0.884615
36 3OD 0.580357 0.909091
37 SRP 0.579439 0.873418
38 ADX 0.578431 0.821429
39 OAD 0.576577 0.909091
40 5AL 0.575472 0.896104
41 ADJ 0.569106 0.890244
42 UP5 0.566667 0.960526
43 ACQ 0.566038 0.884615
44 AMP 0.561224 0.881579
45 A 0.561224 0.881579
46 ATF 0.555556 0.873418
47 8QN 0.54955 0.896104
48 25L 0.547826 0.921053
49 4TC 0.544715 0.935897
50 ADQ 0.544643 0.909091
51 PAJ 0.544643 0.853659
52 AMO 0.544643 0.897436
53 ABM 0.544554 0.858974
54 NPW 0.544 0.949367
55 WAQ 0.54386 0.851852
56 PR8 0.54386 0.821429
57 LAD 0.54386 0.831325
58 DG1 0.541353 0.986842
59 1DG 0.541353 0.986842
60 00A 0.539823 0.875
61 NZQ 0.539683 0.974026
62 1ZZ 0.53913 0.811765
63 BIS 0.53913 0.851852
64 APC 0.537736 0.873418
65 OMR 0.536585 0.823529
66 5SV 0.535714 0.797619
67 OOB 0.535714 0.921053
68 25A 0.535714 0.907895
69 3UK 0.535088 0.909091
70 AMP MG 0.534653 0.835443
71 AP2 0.533981 0.873418
72 A12 0.533981 0.873418
73 NXX 0.528455 0.922078
74 DND 0.528455 0.922078
75 CNA 0.527559 0.922078
76 AHX 0.526316 0.864198
77 DLL 0.526316 0.921053
78 FYA 0.525862 0.871795
79 NB8 0.525862 0.864198
80 ME8 0.525862 0.811765
81 PTJ 0.525862 0.841463
82 YAP 0.525424 0.886076
83 SRA 0.524752 0.8375
84 SON 0.52381 0.873418
85 TAT 0.522936 0.873418
86 VO4 ADP 0.522523 0.871795
87 ADP VO4 0.522523 0.871795
88 48N 0.520325 0.864198
89 YLP 0.520325 0.793103
90 YLB 0.52 0.793103
91 AU1 0.518868 0.884615
92 ADP MG 0.518868 0.848101
93 ADP PO3 0.518519 0.881579
94 9SN 0.516949 0.864198
95 BEF ADP 0.514019 0.82716
96 ADP BEF 0.514019 0.82716
97 ATP MG 0.513761 0.848101
98 TXA 0.512821 0.897436
99 FA5 0.512605 0.897436
100 GAP 0.509091 0.860759
101 4UU 0.508197 0.960526
102 YLC 0.507937 0.833333
103 T5A 0.507812 0.925926
104 RBY 0.504587 0.873418
105 ADV 0.504587 0.873418
106 4UW 0.504 0.924051
107 TXP 0.503876 0.911392
108 DAL AMP 0.5 0.871795
109 ALF ADP 0.5 0.817073
110 G3A 0.5 0.8875
111 TYM 0.5 0.897436
112 ADP ALF 0.5 0.817073
113 LAQ 0.5 0.811765
114 COD 0.496183 0.786517
115 YLA 0.496124 0.813953
116 139 0.496124 0.9125
117 AFH 0.495935 0.853659
118 G5P 0.495935 0.8875
119 XAH 0.495868 0.811765
120 ANP MG 0.495575 0.839506
121 BT5 0.492424 0.784091
122 AYB 0.492308 0.784091
123 A4P 0.492188 0.880952
124 GTA 0.491935 0.855422
125 4UV 0.491803 0.960526
126 A2R 0.491228 0.896104
127 MAP 0.486957 0.8625
128 XNP 0.484848 0.936709
129 NAD 0.484848 0.921053
130 UPA 0.484375 0.948052
131 7MD 0.483871 0.833333
132 MYR AMP 0.483333 0.790698
133 NA7 0.483051 0.873418
134 YLY 0.477941 0.784091
135 ATR 0.477477 0.881579
136 LA8 ALF 3PG 0.476562 0.809524
137 ALF ADP 3PG 0.476562 0.809524
138 AOC 0.47619 0.792208
139 ATP A A A 0.47541 0.894737
140 BTX 0.473684 0.793103
141 5AS 0.472222 0.736264
142 TYR AMP 0.471545 0.873418
143 NAQ 0.471014 0.864198
144 ADP BMA 0.470588 0.884615
145 N0B 0.467626 0.835294
146 A A 0.466667 0.883117
147 A3D 0.466667 0.909091
148 NJP 0.466165 0.910256
149 IOT 0.465649 0.784091
150 AF3 ADP 3PG 0.465116 0.809524
151 PAP 0.464286 0.894737
152 NAE 0.463768 0.886076
153 7MC 0.461538 0.813953
154 DZD 0.459259 0.876543
155 ZID 0.457143 0.909091
156 TAD 0.456693 0.853659
157 2A5 0.455357 0.8375
158 62F 0.453947 0.833333
159 AHZ 0.453125 0.790698
160 FB0 0.452055 0.76087
161 JB6 0.45082 0.851852
162 ITT 0.45045 0.857143
163 7D4 0.45045 0.825
164 LPA AMP 0.449612 0.790698
165 G5A 0.447368 0.755556
166 M24 0.446043 0.843373
167 AVV 0.445378 0.841463
168 NAD IBO 0.444444 0.8625
169 NDC 0.442177 0.864198
170 ARG AMP 0.44186 0.781609
171 NSS 0.441667 0.775281
172 4TA 0.441176 0.890244
173 VMS 0.440678 0.764045
174 54H 0.440678 0.764045
175 7D3 0.440367 0.825
176 5CD 0.44 0.753247
177 PPS 0.439655 0.8
178 RAB 0.438776 0.789474
179 ADN 0.438776 0.789474
180 XYA 0.438776 0.789474
181 NDE 0.438356 0.897436
182 AR6 AR6 0.4375 0.883117
183 TSB 0.436975 0.793103
184 53H 0.436975 0.755556
185 DTA 0.436893 0.759494
186 A3P 0.436364 0.881579
187 A2P 0.436364 0.868421
188 A5A 0.435897 0.781609
189 FNK 0.435065 0.840909
190 ODP 0.433824 0.924051
191 SFG 0.433628 0.725
192 Z5A 0.433566 0.858824
193 6FA 0.433333 0.835294
194 SSA 0.432203 0.775281
195 J7C 0.431193 0.702381
196 DTP 0.431034 0.825
197 P5A 0.430894 0.723404
198 5N5 0.43 0.766234
199 DSZ 0.429752 0.775281
200 LSS 0.429752 0.73913
201 NAJ PYZ 0.429577 0.843373
202 52H 0.428571 0.755556
203 SFD 0.427632 0.731959
204 6AD 0.42735 0.831325
205 EP4 0.427184 0.707317
206 FDA 0.426667 0.870588
207 ARU 0.42623 0.788235
208 NVA LMS 0.42623 0.73913
209 6RE 0.425926 0.694118
210 A4D 0.425743 0.766234
211 5CA 0.425 0.775281
212 3DH 0.424528 0.725
213 AV2 0.423729 0.835443
214 LEU LMS 0.422764 0.73913
215 AMP DBH 0.421875 0.860759
216 DAT 0.421053 0.825
217 5X8 0.421053 0.7375
218 GSU 0.419355 0.755556
219 MTA 0.419048 0.725
220 3AT 0.418803 0.883117
221 DCA 0.41844 0.777778
222 ETB 0.41844 0.786517
223 FAS 0.418301 0.845238
224 FAD 0.418301 0.845238
225 A3N 0.418182 0.759494
226 F2N 0.417178 0.850575
227 7D5 0.415094 0.8
228 A U 0.414815 0.910256
229 YSA 0.414062 0.775281
230 NAD BBN 0.412903 0.835294
231 0T1 0.412587 0.777778
232 2AM 0.411215 0.857143
233 M2T 0.409524 0.690476
234 KAA 0.408 0.731183
235 7C5 0.407692 0.790123
236 3AM 0.407407 0.844156
237 AMP NAD 0.406897 0.873418
238 NAP 0.406897 0.909091
239 PUA 0.405594 0.9
240 FAY 0.405063 0.855422
241 P5F 0.404908 0.83908
242 EEM 0.403361 0.670455
243 COA 0.402778 0.777778
244 RFL 0.402516 0.816092
245 GJV 0.401786 0.686047
246 SA8 0.401709 0.686047
247 U A C C 0.401408 0.898734
248 G A A A 0.4 0.841463
249 WSA 0.4 0.784091
Ligand no: 2; Ligand: OAA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 OAA 1 1
2 MLI 0.5 0.666667
3 3PY 0.428571 0.681818
4 2KT 0.409091 0.684211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZVV; Ligand: GN0; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4zvv.bio1) has 55 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZVV; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4zvv.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZVV; Ligand: NAD; Similar sites found: 79
This union binding pocket(no: 3) in the query (biounit: 4zvv.bio1) has 58 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Z82 NDP 0.0006015 0.46346 1.80723
2 5EVY FAD 0.003228 0.44387 1.82648
3 4GKV NAD 0.000001167 0.41787 2.10843
4 3WLE NAD 0.00001097 0.40275 2.10843
5 3HAD NAD 0.0001739 0.40061 2.27273
6 1E6W NAD 0.0001959 0.47746 2.30769
7 5TUF FAD 0.0003147 0.46293 2.40964
8 5M67 3D1 0.00001731 0.42896 2.40964
9 5M67 ADE 0.00001755 0.42882 2.40964
10 5M67 NAD 0.00001918 0.42774 2.40964
11 1PL6 572 0.000003898 0.4016 2.40964
12 5JCJ NAP 0.0001303 0.48818 2.43056
13 4CM4 NAP 0.0001682 0.48353 2.43056
14 2ZJ1 NAD 0.00002016 0.43041 2.71084
15 2ZJ1 ARJ 0.00002035 0.43037 2.71084
16 3OND ADN 0.0000216 0.42367 2.71084
17 3OND NAD 0.0000216 0.42367 2.71084
18 1CER NAD 0.00006014 0.50987 2.71903
19 4RQU NAD 0.0000004572 0.40823 3.01205
20 5UFS 1TA 0.02488 0.40584 3.22581
21 2JAP NDP 0.0007495 0.45059 3.23887
22 1E3I CXF 0.000004824 0.52046 3.31325
23 1MV8 NAD 0.000001055 0.40119 3.31325
24 1MUU NAD 0.000001019 0.40095 3.31325
25 4E5N NAD 0.000005894 0.40096 3.33333
26 4YCA NDP 0.00001134 0.54116 3.40136
27 3WXB NDP 0.002433 0.42981 3.58423
28 1M2W NAD 0.0005466 0.4789 3.61446
29 5TS5 FAD 0.002353 0.40869 3.61446
30 1GEE NAD 0.0009553 0.44909 3.83142
31 2AHR NAP 0.006435 0.41262 3.861
32 3U3U EAH 0.01811 0.42064 3.86266
33 4DPL NAP 0.0005593 0.45867 3.91566
34 3GFB NAD 0.00000261 0.56392 4.51807
35 1TV5 N8E 0.001515 0.51581 4.51807
36 4EI7 GDP 0.02112 0.40666 4.51807
37 3QJ4 FAD 0.002148 0.41607 4.81928
38 1V8B NAD 0.000006146 0.41001 4.81928
39 5FJJ MAN 0.0073 0.40175 4.81928
40 4J4H NAI 0.00007073 0.40718 5.01931
41 4J4H 1J1 0.00007073 0.40718 5.01931
42 3OA2 NAD 0.00004415 0.50786 5.03145
43 3OFK SAH 0.0215 0.4088 5.09259
44 5VN0 NAI 0.000302 0.47959 5.42169
45 5VN0 FAD 0.0006623 0.43488 5.42169
46 2JHF NAD 0.0002073 0.44755 5.61497
47 5N53 8NB 0.0009568 0.5202 5.64103
48 3GGO NAI 0.00001864 0.4112 5.73248
49 3GGO ENO 0.00001864 0.4112 5.73248
50 3SJU NDP 0.00035 0.46403 5.73477
51 3A28 NAD 0.0009278 0.44961 5.81395
52 4XYB NDP 0.00004756 0.48915 6.0241
53 5KQA GSH 0.03915 0.42805 6.06061
54 1Q7B NAP 0.003728 0.42468 6.14754
55 1U3U BNF 0.000008538 0.42122 6.3253
56 1U3U NAD 0.000008538 0.42122 6.3253
57 5DOZ NDP 0.007668 0.41173 6.3253
58 1D1T NAD 0.000001391 0.40937 6.3253
59 2YIP YIO 0.04896 0.40861 6.52174
60 1LLU NAD 0.000002285 0.41113 6.62651
61 2I3G NAP 0.0005066 0.4575 7.10227
62 1U8X NAD 0.00001927 0.53122 7.53012
63 2DT5 NAD 0.0000002485 0.41988 8.05687
64 2GMH FAD 0.0009065 0.42335 8.43373
65 1RPN NDP 0.001386 0.42751 8.73494
66 1SC6 NAD 0.000006075 0.40268 8.73494
67 5JE8 NAD 0.0000004765 0.60614 8.9404
68 1VL8 NAP 0.0001299 0.4752 8.98876
69 3O9Z NAD 0.0002801 0.4325 9.61539
70 3O9Z AKG 0.000691 0.4213 9.61539
71 2VHW NAI 0.000000434 0.4397 9.63855
72 1GZ6 NAI 0.0002455 0.47029 10.3448
73 1QMG APX 0.0062 0.43097 10.5422
74 3NJ4 NAD 0.0002446 0.43987 11.1446
75 3NJ4 AFX 0.0003996 0.43295 11.1446
76 2NPX FAD 0.003166 0.41187 12.3494
77 2CVQ NDP 0.00000002583 0.44698 27.5229
78 4MDH NAD 0.00000003168 0.4367 37.0482
79 5MDH NAD 0.00000004462 0.43632 37.0482
Pocket No.: 4; Query (leader) PDB : 4ZVV; Ligand: GN0; Similar sites found: 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 56 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ZVV; Ligand: NAD; Similar sites found: 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 55 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ZVV; Ligand: NAD; Similar sites found: 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 56 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ZVV; Ligand: GN0; Similar sites found: 79
This union binding pocket(no: 7) in the query (biounit: 4zvv.bio1) has 58 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Z82 NDP 0.0006015 0.46346 1.80723
2 5EVY FAD 0.003228 0.44387 1.82648
3 4GKV NAD 0.000001167 0.41787 2.10843
4 3WLE NAD 0.00001097 0.40275 2.10843
5 3HAD NAD 0.0001739 0.40061 2.27273
6 1E6W NAD 0.0001959 0.47746 2.30769
7 5TUF FAD 0.0003147 0.46293 2.40964
8 5M67 3D1 0.00001731 0.42896 2.40964
9 5M67 ADE 0.00001755 0.42882 2.40964
10 5M67 NAD 0.00001918 0.42774 2.40964
11 1PL6 572 0.000003898 0.4016 2.40964
12 5JCJ NAP 0.0001303 0.48818 2.43056
13 4CM4 NAP 0.0001682 0.48353 2.43056
14 2ZJ1 NAD 0.00002016 0.43041 2.71084
15 2ZJ1 ARJ 0.00002035 0.43037 2.71084
16 3OND ADN 0.0000216 0.42367 2.71084
17 3OND NAD 0.0000216 0.42367 2.71084
18 1CER NAD 0.00006014 0.50987 2.71903
19 4RQU NAD 0.0000004572 0.40823 3.01205
20 5UFS 1TA 0.02488 0.40584 3.22581
21 2JAP NDP 0.0007495 0.45059 3.23887
22 1E3I CXF 0.000004824 0.52046 3.31325
23 1MV8 NAD 0.000001055 0.40119 3.31325
24 1MUU NAD 0.000001019 0.40095 3.31325
25 4E5N NAD 0.000005894 0.40096 3.33333
26 4YCA NDP 0.00001134 0.54116 3.40136
27 3WXB NDP 0.002433 0.42981 3.58423
28 1M2W NAD 0.0005466 0.4789 3.61446
29 5TS5 FAD 0.002353 0.40869 3.61446
30 1GEE NAD 0.0009553 0.44909 3.83142
31 2AHR NAP 0.006435 0.41262 3.861
32 3U3U EAH 0.01811 0.42064 3.86266
33 4DPL NAP 0.0005593 0.45867 3.91566
34 3GFB NAD 0.00000261 0.56392 4.51807
35 1TV5 N8E 0.001515 0.51581 4.51807
36 4EI7 GDP 0.02112 0.40666 4.51807
37 3QJ4 FAD 0.002148 0.41607 4.81928
38 1V8B NAD 0.000006146 0.41001 4.81928
39 5FJJ MAN 0.0073 0.40175 4.81928
40 4J4H NAI 0.00007073 0.40718 5.01931
41 4J4H 1J1 0.00007073 0.40718 5.01931
42 3OA2 NAD 0.00004415 0.50786 5.03145
43 3OFK SAH 0.0215 0.4088 5.09259
44 5VN0 NAI 0.000302 0.47959 5.42169
45 5VN0 FAD 0.0006623 0.43488 5.42169
46 2JHF NAD 0.0002073 0.44755 5.61497
47 5N53 8NB 0.0009568 0.5202 5.64103
48 3GGO NAI 0.00001864 0.4112 5.73248
49 3GGO ENO 0.00001864 0.4112 5.73248
50 3SJU NDP 0.00035 0.46403 5.73477
51 3A28 NAD 0.0009278 0.44961 5.81395
52 4XYB NDP 0.00004756 0.48915 6.0241
53 5KQA GSH 0.03915 0.42805 6.06061
54 1Q7B NAP 0.003728 0.42468 6.14754
55 1U3U BNF 0.000008538 0.42122 6.3253
56 1U3U NAD 0.000008538 0.42122 6.3253
57 5DOZ NDP 0.007668 0.41173 6.3253
58 1D1T NAD 0.000001391 0.40937 6.3253
59 2YIP YIO 0.04896 0.40861 6.52174
60 1LLU NAD 0.000002285 0.41113 6.62651
61 2I3G NAP 0.0005066 0.4575 7.10227
62 1U8X NAD 0.00001927 0.53122 7.53012
63 2DT5 NAD 0.0000002485 0.41988 8.05687
64 2GMH FAD 0.0009065 0.42335 8.43373
65 1RPN NDP 0.001386 0.42751 8.73494
66 1SC6 NAD 0.000006075 0.40268 8.73494
67 5JE8 NAD 0.0000004765 0.60614 8.9404
68 1VL8 NAP 0.0001299 0.4752 8.98876
69 3O9Z NAD 0.0002801 0.4325 9.61539
70 3O9Z AKG 0.000691 0.4213 9.61539
71 2VHW NAI 0.000000434 0.4397 9.63855
72 1GZ6 NAI 0.0002455 0.47029 10.3448
73 1QMG APX 0.0062 0.43097 10.5422
74 3NJ4 NAD 0.0002446 0.43987 11.1446
75 3NJ4 AFX 0.0003996 0.43295 11.1446
76 2NPX FAD 0.003166 0.41187 12.3494
77 2CVQ NDP 0.00000002583 0.44698 27.5229
78 4MDH NAD 0.00000003168 0.4367 37.0482
79 5MDH NAD 0.00000004462 0.43632 37.0482
Pocket No.: 8; Query (leader) PDB : 4ZVV; Ligand: GN0; Similar sites found: 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 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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