Receptor
PDB id Resolution Class Description Source Keywords
4ZA2 1.55 Å EC: 1.1.1.127 CRYSTAL STRUCTURE OF PECTOBACTERIUM CAROTOVORUM 2-KETO-3-DEO GLUCONATE DEHYDROGENASE COMPLEXED WITH NAD+ PECTOBACTERIUM CAROTOVORUM SUBSP. CAROORGANISM_TAXID: 555 PECTIN METABOLISM SHORT-CHAIN DEHYDROGENASE/REDUCTASE ROSSFOLD DUAL COENZYME SPECIFICITY OXIDOREDUCTASE
Ref.: STRUCTURAL DETERMINANTS IN BACTERIAL 2-KETO-3-DEOXY-D-GLUCONATE DEHYDROGENASE KDUD FOR DUAL-COENZYME SPECIFICITY PROTEINS V. 84 934 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD D:701;
Valid;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZA2 1.55 Å EC: 1.1.1.127 CRYSTAL STRUCTURE OF PECTOBACTERIUM CAROTOVORUM 2-KETO-3-DEO GLUCONATE DEHYDROGENASE COMPLEXED WITH NAD+ PECTOBACTERIUM CAROTOVORUM SUBSP. CAROORGANISM_TAXID: 555 PECTIN METABOLISM SHORT-CHAIN DEHYDROGENASE/REDUCTASE ROSSFOLD DUAL COENZYME SPECIFICITY OXIDOREDUCTASE
Ref.: STRUCTURAL DETERMINANTS IN BACTERIAL 2-KETO-3-DEOXY-D-GLUCONATE DEHYDROGENASE KDUD FOR DUAL-COENZYME SPECIFICITY PROTEINS V. 84 934 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4ZA2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4ZA2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (169)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3PJD ic50 = 380 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
2 1QSG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1DFG - NAD NDT n/a n/a
4 1I30 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1DFH - NAD TDB n/a n/a
6 1QG6 Kd = 22 pM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
7 4CV2 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
8 4D46 - J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
9 1C14 ic50 = 120 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
10 1LXC ic50 = 0.37 uM AYM C19 H20 N4 O Cn1c2ccccc....
11 1MFP ic50 = 0.07 uM IDN C22 H22 N4 O2 Cn1cc(c2c1....
12 4CV3 Ki = 7 nM VT4 C19 H25 N O2 CCCCCCC1=C....
13 1DFI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 1D8A - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
15 3PJE ic50 = 470 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
16 1LX6 - ZAM C22 H26 N4 O2 CC(=O)N(C)....
17 3PJF ic50 = 68500 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
18 1E3S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 2VZ0 Ki = 9.8 nM D64 C15 H14 N4 Cc1ccc(cc1....
20 3MCV Ki = 70 nM MCV C16 H18 N4 O2 S COc1ccc(c(....
21 3JQD Ki = 0.71 uM DX7 C13 H9 N5 O c1ccc(cc1)....
22 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
23 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
25 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
26 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
27 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
28 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
29 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
30 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
31 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
33 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
34 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
35 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
36 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
37 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
38 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
39 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
40 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
41 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
42 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
43 1W4Z - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
44 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
46 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
48 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
49 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
50 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
51 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
52 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
53 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
54 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
55 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
56 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
57 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
58 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
60 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
62 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
63 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
64 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
65 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
67 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
68 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
69 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
70 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
71 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
72 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
73 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
74 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
75 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
76 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
77 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
78 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
79 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
80 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
81 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
82 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
83 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
84 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
85 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
86 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
87 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
88 4TRO Ki = 0.75 nM NAD ZID n/a n/a
89 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
90 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
91 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
92 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
93 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
94 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
95 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
96 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
97 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
98 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
99 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
100 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
101 1D7O - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
102 1CWU - NAD TDB n/a n/a
103 1ENO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
104 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
105 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
106 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
107 4BKU - 1S5 C19 H26 N2 O2 CCCCCCC1=C....
108 5I8W Ki = 55 nM 69H C19 H23 F O2 CCCCCCc1cc....
109 5I9M Ki = 55 nM 69K C14 H14 F N O2 CCc1cc(c(c....
110 5I8Z Ki = 158 nM JA1 C18 H21 N O4 CCCCCCc1cc....
111 5I7S Ki = 32 nM E9P C14 H14 O2 CCc1ccc(c(....
112 5I9L Ki = 153 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
113 2AE2 - PTO C8 H15 N O CN1[C@H]2C....
114 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
115 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
116 1NFQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
117 3SJ7 Kd = 53.93 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
118 1X1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
119 2ZTV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
120 1ZEM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
121 3LT4 Ki = 0.1 uM FB4 C12 H9 Cl2 N O2 c1cc(c(cc1....
122 3AM4 ic50 = 97 nM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
123 2O2Y Ki = 0.4 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
124 1VRW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
125 4IGE ic50 = 0.25 uM CHJ C16 H11 Cl O4 CC1=CC(=O)....
126 2OL4 ic50 = 440 nM JPN C21 H18 Cl2 O2 c1ccc(cc1)....
127 3LT0 Ki = 0.18 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
128 3AM5 Ki = 38 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
129 4IGF ic50 = 6 uM CHV C15 H9 Cl O5 c1cc2c(cc1....
130 1ZK1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
131 4JP3 - CIT C6 H8 O7 C(C(=O)O)C....
132 2WSB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
133 5CG1 - NAD BBN n/a n/a
134 5CG2 - NAD CJ3 n/a n/a
135 2Q2V - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
136 2Q2Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
137 3NUG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
138 1G0O Ki = 14 nM PYQ C11 H11 N O c1cc2c3c(c....
139 4ITU - 1HS C5 H12 O4 S2 C[C@@H](CS....
140 4RF2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
141 1GCO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
142 5T2U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
143 4NBU - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
144 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
145 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
146 5L4N ic50 = 57 uM 6QT C15 H12 O4 c1cc(cc(c1....
147 2EWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
148 3AI3 - SOE C6 H12 O6 C1[C@@H]([....
149 3AI2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
150 4CR6 - MAN C6 H12 O6 C([C@@H]1[....
151 4ZA2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
152 3OIG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
153 1AHH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
154 3VDQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
155 5B4V - DXX C4 H6 O4 CC(C(=O)O)....
156 5B4U - MLA C3 H4 O4 C(C(=O)O)C....
157 5FF9 ic50 = 5230 uM AEF C8 H11 N O c1cc(ccc1C....
158 4O1M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
159 2DTE - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
160 3OID - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
161 2PD4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
162 2PD3 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
163 1EDO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
164 2QIO ic50 = 3.6 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
165 3OJF ic50 = 0.06 uM IMJ C23 H24 N4 O2 Cc1c(c2ccc....
166 4Q9N ic50 = 0.95 uM 0WE C22 H23 N3 O3 Cc1c2ccccc....
167 5THQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
168 3QWF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
169 3AFN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAD; Similar ligands found: 220
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NAD IBO 0.845455 0.933333
3 NHD 0.821429 0.972222
4 NAP 0.811966 0.986111
5 NAJ PYZ 0.803419 0.910256
6 NFD 0.791304 0.946667
7 NXX 0.765766 0.972603
8 DND 0.765766 0.972603
9 ZID 0.737705 0.986111
10 NAQ 0.729508 0.934211
11 NAE 0.721311 0.959459
12 NA0 0.712 0.972603
13 TAP 0.704 0.921053
14 AMP NAD 0.696 0.945946
15 NDE 0.689922 0.972603
16 NAJ 0.683333 0.972222
17 NDC 0.679389 0.934211
18 NDO 0.674603 0.958904
19 N01 0.656 0.972222
20 CNA 0.642276 0.972603
21 NBP 0.621212 0.922078
22 NAD BBN 0.609929 0.876543
23 8ID 0.609756 0.922078
24 NAD CJ3 0.601399 0.845238
25 ADP MG 0.579439 0.918919
26 A2D 0.576923 0.958333
27 ADP 0.575472 0.931507
28 NGD 0.574803 0.922078
29 BEF ADP 0.574074 0.894737
30 ADP BEF 0.574074 0.894737
31 BA3 0.566038 0.958333
32 NAD NDT 0.565789 0.755319
33 M33 0.564815 0.918919
34 ADP PO3 0.563636 0.957747
35 B4P 0.560748 0.958333
36 AP5 0.560748 0.958333
37 ATP MG 0.558559 0.918919
38 AN2 0.555556 0.918919
39 GAP 0.553571 0.932432
40 OOB 0.551724 0.972222
41 CA0 0.550459 0.932432
42 ATP 0.545455 0.931507
43 ACP 0.545455 0.906667
44 NAD TDB 0.544872 0.70297
45 ADP ALF 0.54386 0.883117
46 ALF ADP 0.54386 0.883117
47 5FA 0.540541 0.931507
48 AQP 0.540541 0.931507
49 APR 0.540541 0.931507
50 AR6 0.540541 0.931507
51 ANP MG 0.53913 0.907895
52 VO4 ADP 0.53913 0.945205
53 ADP VO4 0.53913 0.945205
54 AGS 0.535714 0.883117
55 SAP 0.535714 0.883117
56 AD9 0.535714 0.906667
57 WAQ 0.533333 0.896104
58 ABM 0.53271 0.905405
59 00A 0.529412 0.921053
60 DLL 0.529412 0.972222
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 ACQ 0.526316 0.906667
64 OAD 0.525 0.932432
65 AMP MG 0.523364 0.905405
66 ADX 0.522523 0.839506
67 5AL 0.521739 0.945205
68 A1R 0.521008 0.871795
69 9SN 0.520325 0.909091
70 AMP 0.518868 0.930556
71 A 0.518868 0.930556
72 50T 0.517857 0.893333
73 ATF 0.517241 0.894737
74 DAL AMP 0.516949 0.945205
75 3OD 0.516393 0.932432
76 1ZZ 0.516393 0.851852
77 SON 0.513514 0.92
78 PRX 0.513274 0.881579
79 SRP 0.512821 0.92
80 ADP BMA 0.512397 0.932432
81 3UK 0.512397 0.958904
82 MYR AMP 0.512195 0.851852
83 NAJ PZO 0.510949 0.909091
84 NMN 0.509434 0.875
85 AMP DBH 0.507937 0.906667
86 A22 0.504202 0.945205
87 FA5 0.504 0.945946
88 ATP A A A 0.504 0.971831
89 TYR AMP 0.5 0.945946
90 8QN 0.5 0.945205
91 NAX 0.496183 0.886076
92 PR8 0.495935 0.8625
93 PAJ 0.495868 0.873418
94 4AD 0.495868 0.933333
95 AMO 0.495868 0.92
96 ADQ 0.495868 0.932432
97 A12 0.495495 0.894737
98 AP2 0.495495 0.894737
99 ALF ADP 3PG 0.492424 0.873418
100 LA8 ALF 3PG 0.492424 0.873418
101 AHZ 0.492308 0.851852
102 YAP 0.492063 0.933333
103 FYA 0.491935 0.918919
104 AHX 0.491803 0.884615
105 4UU 0.488372 0.933333
106 5SV 0.487603 0.8375
107 TAT 0.487179 0.894737
108 APC 0.486957 0.894737
109 SRA 0.486239 0.881579
110 NAI 0.484848 0.921053
111 6V0 0.484848 0.909091
112 GTA 0.484615 0.898734
113 A A 0.483871 0.958333
114 LAD 0.483871 0.873418
115 AU1 0.482456 0.906667
116 TXE 0.481203 0.921053
117 AF3 ADP 3PG 0.481203 0.873418
118 OMR 0.481203 0.841463
119 LAQ 0.480916 0.851852
120 G3A 0.48062 0.909091
121 TXA 0.48 0.92
122 NB8 0.48 0.884615
123 ME8 0.48 0.851852
124 BIS 0.48 0.871795
125 PTJ 0.48 0.884615
126 139 0.477941 0.886076
127 LPA AMP 0.477273 0.851852
128 AR6 AR6 0.476923 0.958333
129 G5P 0.476923 0.909091
130 AFH 0.476923 0.873418
131 25L 0.47619 0.945205
132 25A 0.47541 0.958333
133 DZD 0.47482 0.897436
134 TXD 0.473684 0.921053
135 4UV 0.472868 0.933333
136 TYM 0.470149 0.945946
137 ADV 0.470085 0.894737
138 RBY 0.470085 0.894737
139 ARG AMP 0.469697 0.841463
140 4TA 0.467626 0.864198
141 48N 0.466165 0.884615
142 XAH 0.465116 0.851852
143 4UW 0.462687 0.897436
144 M24 0.461538 0.886076
145 IOT 0.459854 0.821429
146 T5A 0.456522 0.853659
147 EAD 0.455782 0.886076
148 MAP 0.455285 0.883117
149 BT5 0.453901 0.821429
150 A4P 0.452555 0.833333
151 UP5 0.451852 0.933333
152 PAP 0.445378 0.917808
153 AP0 0.445255 0.884615
154 4TC 0.445255 0.909091
155 YLP 0.444444 0.831325
156 P1H 0.443709 0.864198
157 AOC 0.442478 0.810811
158 Z5A 0.439189 0.833333
159 2A5 0.436975 0.857143
160 G A A A 0.43662 0.909091
161 COD 0.43662 0.802326
162 ADJ 0.435714 0.841463
163 YLC 0.434783 0.851852
164 YLB 0.434783 0.831325
165 U A G G 0.433566 0.921053
166 ATR 0.433333 0.90411
167 7MD 0.432836 0.851852
168 G5A 0.429752 0.790698
169 PO4 PO4 A A A A PO4 0.429688 0.943662
170 TAD 0.42963 0.873418
171 5AS 0.42735 0.770115
172 BTX 0.426573 0.831325
173 YLA 0.425532 0.831325
174 DSZ 0.425197 0.790698
175 NCN 0.424779 0.805556
176 UPA 0.42446 0.921053
177 VMS 0.424 0.8
178 54H 0.424 0.8
179 N0B 0.422819 0.853659
180 6AD 0.422764 0.85
181 AYB 0.422535 0.821429
182 7D3 0.422414 0.844156
183 YLY 0.421769 0.821429
184 TSB 0.420635 0.809524
185 ODP 0.41958 0.922078
186 AV2 0.419355 0.855263
187 FB0 0.419355 0.775281
188 A5A 0.419355 0.819277
189 NNR 0.419048 0.739726
190 A A A 0.418605 0.918919
191 LEU LMS 0.418605 0.793103
192 649 0.417266 0.775281
193 NMN AMP PO4 0.416667 0.933333
194 SSA 0.416 0.790698
195 P5A 0.415385 0.755556
196 LSS 0.414062 0.772727
197 A2R 0.412698 0.918919
198 52H 0.412698 0.790698
199 JB6 0.412214 0.896104
200 5N5 0.411215 0.783784
201 YSA 0.410448 0.811765
202 5CA 0.409449 0.790698
203 53H 0.409449 0.790698
204 ITT 0.408333 0.878378
205 7D4 0.408333 0.844156
206 NA7 0.407692 0.894737
207 5CD 0.407407 0.794521
208 0WD 0.406897 0.909091
209 A3P 0.40678 0.930556
210 AVV 0.40625 0.860759
211 RAB 0.40566 0.808219
212 ADN 0.40566 0.808219
213 XYA 0.40566 0.808219
214 FDA 0.405063 0.823529
215 GSU 0.40458 0.790698
216 7MC 0.404255 0.831325
217 NSS 0.403101 0.811765
218 6FA 0.402516 0.853659
219 NVA LMS 0.4 0.793103
220 PPS 0.4 0.817073
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZA2; Ligand: NAD; Similar sites found: 262
This union binding pocket(no: 1) in the query (biounit: 4za2.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1EYQ NAR 0.01164 0.4268 None
2 1K3A ACP 0.008078 0.42632 0.790514
3 1I2B UPG 0.001292 0.47402 1.58103
4 1I2B NAD 0.001292 0.47402 1.58103
5 1I2B USQ 0.001292 0.47402 1.58103
6 5LOG SAH 0.01042 0.40352 1.71674
7 4GGZ BTN 0.0239 0.40304 1.73913
8 2EXX NAP 0.0002284 0.42428 1.97628
9 3CIF G3H 0.004416 0.40441 1.97628
10 3CIF NAD 0.003484 0.40082 1.97628
11 1J0X NAD 0.009063 0.40007 1.97628
12 3O7W SAM 0.0001858 0.50099 2.37154
13 1XDS SAM 0.005214 0.4315 2.37154
14 3GCZ SAM 0.004774 0.42195 2.37154
15 1QZZ SAM 0.009767 0.41838 2.37154
16 2G5C NAD 0.001526 0.41731 2.37154
17 4CJN QNZ 0.03028 0.4099 2.37154
18 2PK3 A2R 0.0000003531 0.6006 2.7668
19 4GLL NAD 0.0000002332 0.56604 2.7668
20 2V6G NAP 0.000001057 0.52194 2.7668
21 5MDH NAD 0.0003201 0.44359 2.7668
22 2GZ3 NAP 0.001076 0.44224 2.7668
23 4MDH NAD 0.0006728 0.43109 2.7668
24 4FBL SPD 0.01924 0.41548 2.7668
25 3LCV SAM 0.004254 0.41116 2.7668
26 1SQF SAM 0.008309 0.41109 2.7668
27 1QAN SAH 0.006407 0.40665 2.86885
28 1ZQ9 SAM 0.002524 0.43442 3.16206
29 1KEW TYD 0.000002866 0.42584 3.16206
30 5F8F SFG 0.006168 0.42411 3.16206
31 1KEW NAD 0.000007433 0.41116 3.16206
32 3TTN SPD 0.03512 0.40742 3.16206
33 2POC BG6 0.01648 0.40741 3.16206
34 2PT9 2MH 0.003509 0.40715 3.16206
35 1LDN NAD 0.002929 0.40642 3.16206
36 3A4T SFG 0.006958 0.40513 3.16206
37 4U60 SIA GAL NGA 0.03393 0.40372 3.16206
38 4U60 SIA 0.03681 0.40245 3.16206
39 5E8J SAH 0.00206 0.45087 3.55731
40 2JHP SAH 0.008159 0.41483 3.55731
41 1LLU NAD 0.0005256 0.40947 3.55731
42 1F8G NAD 0.007093 0.40477 3.55731
43 1NX9 AIC 0.03934 0.40475 3.55731
44 5LUB 3Y7 0.04692 0.40001 3.55731
45 1JG3 ADN 0.01351 0.40154 3.82979
46 1HDO NAP 0.000015 0.46636 3.8835
47 4PIV NDP 0.00000234 0.50945 3.93939
48 2HJR APR 0.00034 0.45683 3.95257
49 1KYZ SAH 0.002689 0.43702 3.95257
50 3G2O SAM 0.003429 0.42842 3.95257
51 1EZ4 NAD 0.002118 0.41463 3.95257
52 1NYT NAP 0.00324 0.41015 3.95257
53 4N49 SAM 0.006477 0.40949 3.95257
54 1LTI GAL 0.006275 0.43582 4.16667
55 2OUA AES 0.02792 0.41394 4.25532
56 1X87 NAD 0.0009397 0.43847 4.34783
57 3GWZ SAH 0.007636 0.42353 4.34783
58 3GXO SAH 0.007874 0.42288 4.34783
59 5KKA 6V0 0.0008209 0.41286 4.34783
60 4UCI SAM 0.009134 0.40605 4.34783
61 5JGL SAM 0.0155 0.40197 4.34783
62 3PT9 SAH 0.01425 0.4005 4.34783
63 2VT3 ATP 0.006274 0.43172 4.65116
64 4EUE NAI 0.0000006195 0.52479 4.74308
65 4RDH AMP 0.0009046 0.46327 4.74308
66 5LD5 NAD 0.0003381 0.45694 4.74308
67 4RDI ATP 0.001652 0.44271 4.74308
68 2EG5 SAH 0.007567 0.42372 4.74308
69 3T7S SAM 0.005004 0.42103 4.74308
70 3OA2 NAD 0.001295 0.41719 4.74308
71 1TZD ADP 0.03513 0.41042 4.74308
72 2WPB ZZI 0.04089 0.40222 4.74308
73 5J6Y BGC 0.01482 0.42831 4.78723
74 5J6Y GLC 0.01482 0.42831 4.78723
75 1VM6 NAD 0.002714 0.41324 4.82456
76 2PXX SAH 0.005326 0.41641 5.11628
77 1BXK NAD 0.0000007875 0.53964 5.13834
78 2UYQ SAM 0.00131 0.48473 5.13834
79 1TI7 NAP 0.0007596 0.44976 5.13834
80 2VUT NAD 0.001154 0.44191 5.13834
81 2F1K NAP 0.005577 0.40067 5.13834
82 4QTU SAM 0.01136 0.40185 5.28846
83 4FZV SAM 0.005486 0.41261 5.43933
84 4R1S NAP 0.0000001652 0.57651 5.5336
85 1E7S NAP 0.00452 0.42898 5.5336
86 3CMC NAD 0.005974 0.42256 5.5336
87 3GGO NAI 0.003808 0.41335 5.5336
88 3GGO ENO 0.003808 0.41335 5.5336
89 1GUZ NAD 0.001663 0.41306 5.5336
90 3L4S NAD 0.001411 0.40478 5.5336
91 4AZT SAM 0.01212 0.40369 5.5336
92 5WGG SAM 0.01704 0.40329 5.5336
93 3L4S 3PG 0.001525 0.40016 5.5336
94 3OFK SAH 0.008713 0.41352 5.55556
95 2VDV SAM 0.004835 0.43307 5.69106
96 5JAQ NAI 0.000006624 0.45748 5.92885
97 1G55 SAH 0.004038 0.42172 5.92885
98 1U1I NAD 0.000297 0.41969 5.92885
99 2ZWA SAH 0.004794 0.41201 5.92885
100 3MJE NDP 0.000000009871 0.6031 6.32411
101 1Y1P NMN AMP PO4 0.000001191 0.55897 6.32411
102 2PZM NAD 0.00001657 0.51042 6.32411
103 2PZM UDP 0.00001657 0.51042 6.32411
104 1EK6 NAI 0.0000001587 0.44491 6.32411
105 1EK6 UPG 0.0000004936 0.42657 6.32411
106 5MPT SAH 0.008006 0.41182 6.32411
107 1P31 EPU 0.01052 0.40646 6.32411
108 5JE8 NAD 0.004188 0.40567 6.32411
109 1X7D ORN 0.004991 0.40454 6.32411
110 3JV7 NAD 0.002281 0.40393 6.32411
111 1OC2 TDX 0.000007326 0.40238 6.32411
112 1OC2 NAD 0.000007326 0.40238 6.32411
113 1X7D NAD 0.003316 0.40164 6.32411
114 3I6B KDO 0.01546 0.42483 6.66667
115 4TQG NDP 0.00000008036 0.57737 6.71937
116 4PVD NDP 0.0000001929 0.57386 6.71937
117 1CER NAD 0.0008797 0.42967 6.71937
118 2D2I NAP 0.00282 0.4186 6.71937
119 1P77 ATR 0.03347 0.40691 6.71937
120 1WRA PC 0.0416 0.40551 6.71937
121 3B20 NAD 0.005666 0.40313 6.71937
122 3ORF NAD 0.000002399 0.52122 6.77291
123 5MSO NAP 0.0000003843 0.56206 7.11462
124 5F5N NAD 0.0000109 0.50482 7.11462
125 2C29 NAP 0.00000679 0.43725 7.11462
126 2C29 DQH 0.000008059 0.43554 7.11462
127 4NEC SAH 0.004041 0.43275 7.11462
128 4OOE NDP 0.001591 0.41953 7.11462
129 3FUU ADN 0.007383 0.41014 7.11462
130 1WOQ BGC 0.015 0.41695 7.49064
131 4YMH SAH 0.006551 0.40334 7.5
132 5IN4 NAP 0.00001537 0.57426 7.50988
133 5IN4 6CK 0.00001506 0.57426 7.50988
134 5IN4 GDP 0.0000167 0.57134 7.50988
135 5KOK SAH 0.001459 0.44123 7.50988
136 3GU3 SAH 0.005942 0.43725 7.50988
137 3G89 SAM 0.00655 0.42673 7.50988
138 4ZRN NAD 0.00000005229 0.54659 7.90514
139 4ZRN UPG 0.000000458 0.44818 7.90514
140 2XVM SAH 0.003606 0.43919 8.0402
141 3MQ2 SAH 0.01661 0.40058 8.25688
142 2Q46 NAP 0.0000004056 0.55061 8.3004
143 1GY8 NAD 0.0000004039 0.53643 8.3004
144 1RPN NDP 0.0000004598 0.50225 8.3004
145 3O26 NDP 0.000000000002843 0.73375 8.69565
146 3QV1 NAD 0.002132 0.41745 9.09091
147 2X6T NAP 0.000003009 0.51072 9.48617
148 1EQ2 NAP 0.00001029 0.48953 9.48617
149 3DXY SAM 0.009425 0.42302 9.63303
150 4U7W NDP 0.0000001139 0.57714 9.88142
151 1GPM CIT 0.02343 0.41696 9.88142
152 2CVQ NDP 0.002472 0.4065 9.88142
153 4K28 NAD 0.006416 0.40091 9.88142
154 4HXY NDP 0.00000001206 0.592 10.0457
155 5L4L NAP 0.000009147 0.48445 10.2767
156 5L4L 7OX 0.00004745 0.48431 10.2767
157 3H8V ATP 0.00009531 0.42192 10.2767
158 4II2 ATP 0.005496 0.41258 10.2767
159 2OOR NAD 0.007871 0.40285 10.3448
160 2FR1 NDP 0.0000001492 0.54443 10.9053
161 1E5Q NDP 0.001432 0.41554 11.0672
162 3ABI NAD 0.0003295 0.43521 11.4625
163 4D79 ATP 0.0006522 0.46086 11.8577
164 2C5A NAD 0.00000004825 0.45454 12.253
165 2C5A GDC 0.00000004825 0.45454 12.253
166 4M26 AKG 0.03927 0.40479 12.253
167 5L95 AMP 0.0001674 0.48268 12.5
168 1ORR NAD 0.00000001145 0.57537 13.0435
169 2YY7 NAD 0.0000000507 0.58949 13.834
170 1VL0 NAI 0.000000266 0.54431 14.0411
171 3P2E SAH 0.009964 0.40137 14.2292
172 1N7G GDR 0.000001272 0.41701 14.6245
173 1Y8Q ATP 0.006132 0.40172 15.415
174 1RKX NAD 0.00000007067 0.56423 15.8103
175 3LU1 NAD 0.000000009965 0.60267 16.6008
176 4XAC AKG 0.04347 0.40308 18.6508
177 5L4S NAP 0.00000000003105 0.72815 18.9723
178 5L4S 6KX 0.00000000003105 0.72815 18.9723
179 5L53 NAP 0.0000000008627 0.69793 19.3676
180 2HK9 ATR 0.008651 0.42903 21.3439
181 2DC1 NAD 0.002318 0.41028 21.6102
182 4J1Q NDP 0.0000001646 0.56072 22.9249
183 1O6Z NAD 0.003816 0.41015 23.3202
184 3RJ5 NAD 0.0000000000883 0.60723 24.5059
185 3WMX NAD 0.0000001005 0.58502 26.087
186 2Q1W NAD 0.000001236 0.50699 26.8775
187 1N5D NDP 0.00000000002448 0.68759 28.0632
188 5FA5 MTA 0.005757 0.42552 30
189 1WMA NDP 0.0000000002308 0.55903 30.0395
190 1WMA AB3 0.0000000002308 0.55903 30.0395
191 5GT9 NAP 0.000000002179 0.62024 32.0158
192 1XSE NDP 0.00000000004806 0.72729 33.5968
193 4K26 NDP 0.00000000004577 0.67835 33.9921
194 4K26 SFF 0.0000000001275 0.5928 33.9921
195 1LSS NAD 0.0002509 0.47055 34.2857
196 3CH6 NAP 0.00000000087 0.70755 34.3874
197 3CH6 311 0.00000000087 0.70755 34.3874
198 3A4V NAD 0.00000002221 0.54509 34.3874
199 3A4V PYR 0.00000002221 0.54509 34.3874
200 1Z6Z NAP 0.00000000001766 0.71956 35.9684
201 4J7U YTZ 0.0000000001163 0.71603 35.9684
202 4J7U NAP 0.0000000001163 0.71603 35.9684
203 2JAP NDP 0.00000000001015 0.70182 36.8421
204 2BD0 NAP 0.000000000002666 0.71168 38.5246
205 1FK8 NAD 0.00000000003125 0.73166 39.5257
206 3WXB NDP 0.000000000001392 0.73223 39.9209
207 2GDZ NAD 0.00000327 0.55913 40.7115
208 2JAH NDP 0.000000000008625 0.70425 40.8907
209 2DKN NAI 0.000000000000961 0.76476 41.8972
210 4YAG NAI 0.0000000005994 0.5562 43.083
211 1XG5 NAP 0.00000000005967 0.67467 43.4783
212 1MXH DHF 0.00000003475 0.5255 44.9275
213 1MXH NAP 0.00000004865 0.52151 44.9275
214 5K6A NAP 0.000000002138 0.63988 45.4545
215 3JQ7 NAP 0.000000004205 0.63263 45.4545
216 4CLO NAP 0.000000004853 0.63021 45.4545
217 4CME NAP 0.000000003877 0.62749 45.4545
218 3JQ9 NAP 0.000000004746 0.62663 45.4545
219 3BMQ NAP 0.000000002499 0.62475 45.4545
220 5JDC NAP 0.000000004582 0.62473 45.4545
221 3JQF NAP 0.000000002968 0.62202 45.4545
222 4CM9 NAP 0.000000003104 0.62132 45.4545
223 3JQA NAP 0.000000008684 0.62043 45.4545
224 4CM8 NAP 0.000000006412 0.61917 45.4545
225 4CLR NAP 0.000000006743 0.61834 45.4545
226 4CM4 NAP 0.000000007154 0.61736 45.4545
227 3JQ8 NAP 0.000000004032 0.61715 45.4545
228 3BMN NAP 0.000000004171 0.61665 45.4545
229 3BMO NAP 0.000000007718 0.61611 45.4545
230 5JCJ NAP 0.000000007727 0.61609 45.4545
231 5JDI NAP 0.000000008349 0.61481 45.4545
232 4CMI NAP 0.000000009331 0.61297 45.4545
233 2WD7 NAP 0.000000009448 0.61277 45.4545
234 3JQB NAP 0.00000001493 0.61131 45.4545
235 3JQG NAP 0.00000001592 0.61024 45.4545
236 2BGM NAJ 0.008004 0.43941 45.6835
237 1GZ6 NAI 0.0000000000868 0.66788 46.2451
238 3H4V DVP 0.000000006597 0.64563 46.2451
239 3H4V NAP 0.00000002307 0.62212 46.2451
240 5EPO NAP 0.000000001681 0.63123 46.6403
241 1ZBQ NAD 0.00000000007928 0.65888 47.0356
242 4OSP NAP 0.00000000001235 0.72255 47.4308
243 1GEG NAD 0.0000000000001946 0.77662 47.8261
244 3U4C NDP 0.0001739 0.4846 47.8261
245 1H5Q NAP 0.000000000002065 0.72653 47.9245
246 3GEG NAD 0.0001936 0.48099 48.1781
247 1U7T NAD 0.00000000001549 0.72687 48.2213
248 4FC7 NAP 0.0000000001795 0.70846 48.2213
249 4FC7 COA 0.0000000001795 0.70846 48.2213
250 1W73 NAP 0.000000002602 0.66199 48.2213
251 1W8D NAP 0.000000003028 0.65931 48.2213
252 1U7T TDT 0.00000000002165 0.60377 48.2213
253 2DTX BMA 0.00007412 0.51499 48.2213
254 1O5I NAD 0.000001025 0.5802 48.5944
255 1E3W NAD 0.000000000001666 0.74289 49.0119
256 1E6W NAD 0.000000000002366 0.73738 49.0119
257 5ITV NAI 0.000000000003136 0.7201 49.4071
258 3V1U NAD 0.0002327 0.47417 49.4071
259 2CFC NAD 0.0000000000008276 0.76723 49.6
260 4ZU3 4SD 0.03609 0.40517 49.7797
261 1UZN NAP 0.0008167 0.43557 49.7976
262 3SJU NDP 0.00000000003981 0.6807 49.8024
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