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Receptor
PDB id Resolution Class Description Source Keywords
4BNI 2.2 Å EC: 1.3.1.10 CRYSTAL STRUCTURE OF S. AUREUS FABI IN COMPLEX WITH NADP AND 2-(2-AMINOPHENOXY)-5-HEXYLPHENOL STAPHYLOCOCCUS AUREUS SUBSP. AUREUS SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY FATTY ACID BIOSYNTHESIS LIPID SYNTHESIS SAFABI OXIDOREDUCTASE
Ref.: RATIONAL OPTIMIZATION OF DRUG-TARGET RESIDENCE TIME INSIGHTS FROM INHIBITOR BINDING TO THE S. AUREUS FA ENZYME-PRODUCT COMPLEX. BIOCHEMISTRY V. 52 4217 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP B:1258;
F:1258;
H:1258;
A:1258;
G:1258;
D:1258;
C:1258;
E:1258;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
P1F C:1257;
H:1257;
F:1257;
A:1257;
D:1257;
G:1257;
B:1257;
E:1257;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
 Ki = 120 pM
285.381 C18 H23 N O2 CCCCC...
GLU A:1001;
C:1000;
B:1000;
B:1259;
F:1000;
A:1000;
G:1000;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
147.129 C5 H9 N O4 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4D42 2.02 Å EC: 1.3.1.10 CRYSTAL STRUCTURE OF S. AUREUS FABI IN COMPLEX WITH NADP AND 5-HEXYL-2-PHENOXYPHENOL STAPHYLOCOCCUS AUREUS SUBSP. AUREUS N3ORGANISM_TAXID: 158879 SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY FATTY ACID BIOSYNTHESIS LIPID SYNTHESIS SAFABI FABI OXIDOREDUCTASE
Ref.: AN ORDERED WATER CHANNEL IN STAPHYLOCOCCUS AUREUS F UNRAVELING THE MECHANISM OF SUBSTRATE RECOGNITION A REDUCTION. BIOCHEMISTRY V. 54 1943 2015
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
2 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
4 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
5 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
6 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
7 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
8 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
9 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
10 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
12 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
13 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
14 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
15 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
16 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
17 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
18 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
19 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
20 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
2 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
4 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
5 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
6 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
7 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
8 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
9 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
10 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
12 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
13 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
14 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
15 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
16 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
17 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
18 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
19 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
20 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
22 5YCS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 2QIO ic50 = 3.6 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
24 3OJF ic50 = 0.06 uM IMJ C23 H24 N4 O2 Cc1c(c2ccc....
25 5YCR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 3OIG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (143)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
19 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
21 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
22 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
23 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
24 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
25 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
26 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
27 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
29 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
30 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
31 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
32 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
33 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
34 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
35 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
36 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
37 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
39 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
41 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
43 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
44 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
45 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 6EP8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
48 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
49 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
50 5OIC ic50 < 1 mM 9VQ C11 H12 N2 O c1cnn(c1)C....
51 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
53 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
54 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
55 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 5OIM ic50 = 790 uM 9VZ C11 H15 N O2 S CCOC(=O)[C....
57 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
58 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
60 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
61 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
62 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
63 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
64 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
65 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
66 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
67 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
68 5OIR Kd = 6.3 uM 9W8 C16 H20 N4 O CC1=CC(=O)....
69 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
70 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
71 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
72 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
73 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
74 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
75 5VRM - 9JJ C35 H37 B F3 N7 O17 P2 B1(c2cc(cc....
76 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
77 5OIS ic50 = 500 nM 9WK C19 H18 Cl F N4 O Cc1cc(n(n1....
78 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
79 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
80 5OIP ic50 = 79 uM 9WE C16 H20 N6 O c1cc(cnc1)....
81 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
82 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
83 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
84 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
85 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
86 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
87 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
88 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
89 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
90 4TRO Ki = 0.75 nM NAD ZID n/a n/a
91 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
92 5OIF ic50 = 500 uM 9W5 C11 H13 N3 Cc1cc(n(n1....
93 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
94 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
95 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
96 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
97 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
98 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
99 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
100 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
101 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
102 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
103 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
104 1D7O - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
105 1CWU - NAD TDB n/a n/a
106 1ENO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
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 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
114 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
115 2ZTV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
116 3LT4 Ki = 0.1 uM FB4 C12 H9 Cl2 N O2 c1cc(c(cc1....
117 3AM4 ic50 = 97 nM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
118 2O2Y Ki = 0.4 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
119 1VRW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
120 1UH5 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
121 3AM3 Ki = 28 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
122 3LT1 Ki = 0.32 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
123 4IGE ic50 = 0.25 uM CHJ C16 H11 Cl O4 CC1=CC(=O)....
124 2OL4 ic50 = 440 nM JPN C21 H18 Cl2 O2 c1ccc(cc1)....
125 3LT0 Ki = 0.18 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
126 3AM5 Ki = 38 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
127 4IGF ic50 = 6 uM CHV C15 H9 Cl O5 c1cc2c(cc1....
128 1ZK1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
129 2WSB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
130 5CG1 - NAD BBN n/a n/a
131 5CG2 - NAD CJ3 n/a n/a
132 5OVL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 5YCS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
134 2QIO ic50 = 3.6 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
135 3OJF ic50 = 0.06 uM IMJ C23 H24 N4 O2 Cc1c(c2ccc....
136 5YCR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
137 3OIG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
138 4O1M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
139 3OID - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
140 2PD4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
141 2PD3 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
142 1EDO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
143 4Q9N ic50 = 0.95 uM 0WE C22 H23 N3 O3 Cc1c2ccccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Ligand no: 2; Ligand: P1F; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 P1F 1 1
2 2TK 0.7 0.690476
3 TCU 0.7 0.74359
4 1US 0.688525 0.690476
5 JUS 0.666667 0.731707
6 1TN 0.646154 0.648148
7 6PN 0.622951 0.763158
8 5PP 0.539683 0.736842
9 JA1 0.514286 0.641509
10 PV4 0.415385 0.631579
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4D42; Ligand: NAP; Similar sites found with APoc: 723
This union binding pocket(no: 1) in the query (biounit: 4d42.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 1GXU 2HP None
2 2BOS GLA GAL GLC NBU None
3 2BOS GLA GAL GLC None
4 6MJ7 ARG None
5 2W3O TYR ALA GLY SEP TPO ASP GLU ASN None
6 5NNT DPV None
7 3OFK SAH 0.925926
8 3WXB NDP 1.07527
9 2HIM ASN 1.41844
10 2Y65 ADP 1.41844
11 1NPD NAD 1.41844
12 4L8V NAP 1.41844
13 1VI2 NAD 1.41844
14 5F5N NAD 1.77305
15 6D6Y SAH 1.77305
16 1MV8 NAD 1.77305
17 1MUU NAD 1.77305
18 5VKT NAP 1.77305
19 3GCZ SAM 1.77305
20 5ULP KB1 1.86567
21 5NM7 GLY 1.8797
22 1FLJ GSH 1.92308
23 1YJQ NAP 1.9802
24 3KO0 TFP 1.9802
25 1QAN SAH 2.04918
26 4U00 ADP 2.04918
27 6C4M NAP 2.1097
28 2DC1 NAD 2.11864
29 2VVG ADP 2.12766
30 3H9E NAD 2.12766
31 2YVJ NAI 2.12766
32 1HYE NAP 2.12766
33 2Q1S NAI 2.12766
34 5OCM NAP 2.12766
35 3GFB NAD 2.12766
36 4URS C2E 2.12766
37 2Z48 A2G 2.12766
38 3FSY SCA 2.12766
39 1M2W NAD 2.12766
40 1OMO NAD 2.12766
41 3GRU AMP 2.12766
42 4M37 SAH 2.12766
43 1LJ8 NAD 2.12766
44 2GZ3 NAP 2.12766
45 1EZ4 NAD 2.12766
46 5NA1 FAD 2.12766
47 5Y77 FAD 2.12766
48 6C4A PYR 2.12766
49 5BSZ SAH 2.12766
50 1FP2 SAH 2.12766
51 3FWN ATR 2.12766
52 4PLG NAI 2.12766
53 4PLG OXM 2.12766
54 2VWT PYR 2.24719
55 5OOH 9ZZ 2.42718
56 5OOH NAP 2.42718
57 2VDV SAM 2.43902
58 5MSO NAP 2.48227
59 2PK3 A2R 2.48227
60 2JL1 NAP 2.48227
61 1GOJ ADP 2.48227
62 5THY SAH 2.48227
63 6AA8 NAD 2.48227
64 2PZM UDP 2.48227
65 2PZM NAD 2.48227
66 5THZ SAH 2.48227
67 1LDM NAD 2.48227
68 1N7G NDP 2.48227
69 1PL6 NAD 2.48227
70 5F1V 3VN 2.48227
71 1N7G GDR 2.48227
72 2AWN ADP 2.48227
73 1A5Z NAD 2.48227
74 2CW6 3HG 2.48227
75 1PL6 572 2.48227
76 4XFR CIT 2.48227
77 4OOE NDP 2.48227
78 4IHQ ADP 2.48227
79 4XDY NAI 2.48227
80 4LS3 HIS 2.48227
81 1VL0 NAI 2.48227
82 4GKV NAD 2.48227
83 1BW9 NAD 2.48227
84 1C1X NAD 2.48227
85 6ECT SAM 2.48227
86 1SQ5 ADP 2.48227
87 1BXG NAD 2.48227
88 3BXO SAM 2.51046
89 4IVN BMX 2.51799
90 3NOJ PYR 2.52101
91 3QOX SAH 2.58216
92 5Z3I ADE 2.64151
93 4DE3 DN8 2.6616
94 4DDY DN6 2.6616
95 1PZG A3D 2.71903
96 3KAP FMN 2.72109
97 1I2B USQ 2.72277
98 1I2B UPG 2.72277
99 1I2B NAD 2.72277
100 4PVD NDP 2.83688
101 3L9W AMP 2.83688
102 3CIF NAD 2.83688
103 1DSS NAD 2.83688
104 1DNP MHF 2.83688
105 5LD5 NAD 2.83688
106 1J0X NAD 2.83688
107 3A06 NDP 2.83688
108 3L4S NAD 2.83688
109 1E7S NAP 2.83688
110 1R6B ADP 2.83688
111 1IZC PYR 2.83688
112 1A99 PUT 2.83688
113 1RJD SAM 2.83688
114 2DPY ADP 2.83688
115 3L4S 3PG 2.83688
116 2VUT NAD 2.83688
117 1GAD NAD 2.83688
118 5KOK SAH 2.83688
119 5X9D 80F 2.83688
120 5E9W SAH 2.83688
121 2OBM ADP 2.83688
122 5FJJ MAN 2.83688
123 1TI7 NAP 2.83688
124 1RKX NAD 2.83688
125 5E8J SAH 2.83688
126 4R5M NAP 2.83688
127 5JE8 NAD 2.83688
128 4RQU NAD 2.83688
129 6FRN FMN 2.83688
130 3CIF G3H 2.83688
131 1D1T NAD 2.83688
132 5KVS NAP 2.83688
133 6A0S HSE 2.83688
134 6A0S NDP 2.83688
135 4TXI FAD 2.83688
136 4D86 ADP 2.83688
137 1FNN ADP 2.83688
138 1X7D NAD 2.83688
139 4KRG SAH 2.83688
140 1V47 ADX 2.83688
141 2BRY FAD 2.83688
142 4MCC 21X 2.84553
143 3FUU ADN 2.95203
144 5D4V SAH 2.98507
145 4OBW SAM 3.11284
146 4IRP UDP 3.18725
147 4YAC NAI 3.19149
148 1V6A TRE 3.19149
149 1RPN NDP 3.19149
150 1N5D NDP 3.19149
151 4EUE NAI 3.19149
152 5IN4 6CK 3.19149
153 5IN4 GDP 3.19149
154 4E13 NAD 3.19149
155 5IN4 NAP 3.19149
156 3H5N ATP 3.19149
157 5MPT SAH 3.19149
158 4OM8 NAD 3.19149
159 1SC6 NAD 3.19149
160 4RDH AMP 3.19149
161 3B20 NAD 3.19149
162 3QV1 NAD 3.19149
163 2VYN NAD 3.19149
164 2D2I NAP 3.19149
165 5ZBR ANP 3.19149
166 4RDI ATP 3.19149
167 3B1J NAD 3.19149
168 1V59 NAD 3.19149
169 5U6C 7YS 3.19149
170 5TXR PLP 3.19149
171 1KYZ SAH 3.19149
172 3TEG DAH 3.19149
173 3WBF NAP 3.19149
174 1K3T BRZ 3.19149
175 1RM4 NDP 3.19149
176 5AHS FAD 3.19149
177 1J49 NAD 3.19149
178 3WBF API 3.19149
179 4XUC SAM 3.21101
180 4XUC 43G 3.21101
181 1WMA AB3 3.26087
182 1WMA NDP 3.26087
183 3TTM PUT 3.46821
184 4ZJS 4P0 3.47826
185 5YSS NAD 3.51562
186 5YJF 8WO 3.52113
187 5YJI 8WO 3.52113
188 5YJI SAH 3.52113
189 5YJF SAH 3.52113
190 1Y1P NMN AMP PO4 3.5461
191 4TQG NDP 3.5461
192 3LU1 NAD 3.5461
193 3ABI NAD 3.5461
194 3V1Y NAD 3.5461
195 4Z0H NAD 3.5461
196 1EBF NAD 3.5461
197 5H81 NAP 3.5461
198 1CER NAD 3.5461
199 1LDN NAD 3.5461
200 4FRZ ADP 3.5461
201 1HDG NAD 3.5461
202 6C4N NAP 3.5461
203 6FDF SAH 3.5461
204 5Y0T TAT 3.5461
205 2YYY NAP 3.5461
206 2EXX NAP 3.5461
207 3BAZ NAP 3.5461
208 4ZGS NAD 3.5461
209 1L7E NAI 3.5461
210 2Q46 NAP 3.55731
211 1KYQ NAD 3.64964
212 3A3B RBF 3.68421
213 5OJL TXP 3.69128
214 5EIN NAP 3.7037
215 5X68 FAD 3.83632
216 4JK3 NAD 3.861
217 3HOK Q80 3.86266
218 1EJ0 SAM 3.88889
219 6EL3 NAP 3.90071
220 1GY8 NAD 3.90071
221 4PIV NDP 3.90071
222 2HJR APR 3.90071
223 1EK6 NAI 3.90071
224 2XT3 ADP 3.90071
225 1GV0 NAD 3.90071
226 1EK6 UPG 3.90071
227 2ZWA SAH 3.90071
228 3MD0 GDP 3.90071
229 2HJR CIT 3.90071
230 3WMX NAD 3.90071
231 1ZGA SAH 3.90071
232 1VJT NAD 3.90071
233 1QMG APX 3.90071
234 1GR0 NAD 3.90071
235 3R4S SLB 3.90071
236 2DBZ NAP 3.90071
237 3R6K FUC GAL GLA 3.90071
238 4D79 ATP 3.98551
239 2HK9 ATR 4
240 2HK9 NAP 4
241 2B4R AES 4.05797
242 2B4R NAD 4.05797
243 5T9E NAP 4.05904
244 4ZVF GAV 4.06977
245 2HUI GLV 4.07125
246 5OYH T99 4.14508
247 5E5U MLI 4.16667
248 1E3W NAD 4.21456
249 1U7T TDT 4.21456
250 1U7T NAD 4.21456
251 1E6W NAD 4.23077
252 1WVG APR 4.25532
253 3H8V ATP 4.25532
254 9LDB NAD 4.25532
255 9LDT NAD 4.25532
256 5XVH NAP 4.25532
257 4LC1 GDP 4.25532
258 4DMG SAM 4.25532
259 4BVA NDP 4.25532
260 1BXK NAD 4.25532
261 1O6Z NAD 4.25532
262 2DFV NAD 4.25532
263 5W11 CTR 4.25532
264 3KB6 NAD 4.25532
265 1PJS NAD 4.25532
266 1SAY PYR 4.25532
267 5L95 AMP 4.30108
268 3RJ5 NAD 4.33071
269 4XZ3 COA 4.34783
270 2WA2 SAM 4.34783
271 1S20 TLA 4.41176
272 3FIU POP 4.41767
273 5T9F TYR 4.42804
274 5T9F NAP 4.42804
275 2JBH 5GP 4.44444
276 5CUQ NSC 4.49438
277 1P0Z FLC 4.58015
278 2OOR NAD 4.5977
279 5Z75 NAD 4.60993
280 5DF1 58X 4.60993
281 5DF1 NAP 4.60993
282 1GUZ NAD 4.60993
283 5TSH ADP 4.60993
284 6A20 ADP 4.60993
285 6F8A HIS 4.60993
286 5ZW3 SAH 4.60993
287 3AB4 THR 4.60993
288 5WP4 SAH 4.60993
289 5DX8 SFG 4.60993
290 5DX1 SFG 4.60993
291 5FA5 MTA 4.60993
292 1KPH SAH 4.60993
293 5DX0 SFG 4.60993
294 1KPG SAH 4.60993
295 3A4M ADP 4.61538
296 5IFS ADP 4.64135
297 2V6G NAP 4.67033
298 5FTW SAH 4.6875
299 3MB5 SAM 4.70588
300 1T0I FMN 4.71204
301 5LOG SAH 4.72103
302 1PZM 5GP 4.73934
303 1M7G AV2 4.73934
304 4RHS SIA SIA GAL 4.91803
305 3B9Q MLI 4.96454
306 2C29 NAP 4.96454
307 2C29 DQH 4.96454
308 1J78 OLA 4.96454
309 5FI3 NAP 4.96454
310 6CEP NAD 4.96454
311 6CEP OXM 4.96454
312 2IYL GDP 4.96454
313 1UXG NAD 4.96454
314 1UXG FUM 4.96454
315 3G5N PB2 4.96454
316 2Y6Q FAD 4.96454
317 5W7K SAH 4.96454
318 4KRI SAH 4.96454
319 4DFU QUE 4.96894
320 1LSS NAD 5
321 5YEC ATP 5.04202
322 1YRE COA 5.07614
323 5Y8L NAD 5.08475
324 5Y8L HUI 5.08475
325 1NYT NAP 5.16605
326 1ZH8 NAP 5.29412
327 5N5D SAM 5.30973
328 3A4V PYR 5.31915
329 3A4V NAD 5.31915
330 1F8G NAD 5.31915
331 4U8P UDP 5.31915
332 4ZRN UPG 5.31915
333 2YY7 NAD 5.31915
334 4ZRN NAD 5.31915
335 5L3S G 5.31915
336 4LWP SAH 5.31915
337 3PT9 SAH 5.31915
338 5UAV TFB 5.31915
339 3COB ADP 5.31915
340 2I3G NAP 5.31915
341 5UAV NDP 5.31915
342 2CVZ NDP 5.31915
343 1T5C ADP 5.31915
344 1SOW NAD 5.31915
345 1WP4 NDP 5.31915
346 1Z6T ADP 5.31915
347 5OFW 9TW 5.38117
348 2PWY SAH 5.42636
349 3K05 SEP GLN GLU TYR NH2 5.5
350 4G5H NAP 5.50964
351 4G5H UD7 5.50964
352 1P1C SAH 5.52764
353 5O74 GDP 5.55556
354 6DNT NAD 5.67376
355 2OG2 MLI 5.67376
356 3ICS ADP 5.67376
357 1SB8 NAD 5.67376
358 4A59 AMP 5.67376
359 1SB8 UD2 5.67376
360 2NVK NAP 5.67376
361 3ICT ADP 5.67376
362 5F8F SFG 5.67376
363 3RMK BML 5.67376
364 5JJR SAH 5.67376
365 5WP5 SAH 5.67376
366 4PLT NAI 5.67376
367 4PLT OXM 5.67376
368 3G2O SAM 5.68562
369 2VOH CIT 5.73248
370 5BSH PRO 5.77617
371 1UAY ADN 5.78512
372 3BOS CDP 5.78512
373 3W5J GDP 5.88235
374 6GKV SAH 5.98291
375 2X6T NAP 6.02837
376 1EQ2 NAP 6.02837
377 3LRE ADP 6.02837
378 5UR0 NAD 6.02837
379 4J1Q NDP 6.02837
380 4KOA NDP 6.02837
381 1R6D NAD 6.02837
382 1R6D DAU 6.02837
383 4CJX NAP 6.02837
384 5GS9 ARG 6.02837
385 2XVM SAH 6.03015
386 2F1K NAP 6.09319
387 2BD0 NAP 6.14754
388 5N53 8NB 6.15385
389 5XWV 8H6 6.25
390 5XWV NDP 6.25
391 2PX8 MGT 6.3197
392 5L4L NAP 6.38298
393 5L4L 7OX 6.38298
394 1F8F NAD 6.38298
395 5Z21 NAI 6.38298
396 3HWW AKG 6.38298
397 1I9G SAM 6.42857
398 2W58 ADP 6.43564
399 3JWH SAH 6.45161
400 2WJH GDP 6.62651
401 4YMH SAH 6.66667
402 5W7M SAH 6.73077
403 1ORR NAD 6.73759
404 4BCQ TJF 6.73759
405 5U61 7WG 6.73759
406 1GPM AMP 6.73759
407 1G55 SAH 6.73759
408 4LJ9 ACP 6.73759
409 3TKY SAH 6.73759
410 1I36 NAP 6.81818
411 4HXY NDP 7.0922
412 1ZQ9 SAM 7.0922
413 5MLR GRQ 7.0922
414 5MLR NAP 7.0922
415 4XB2 NDP 7.0922
416 4XB2 HSE 7.0922
417 3VPH NAD 7.0922
418 3VPH OXM 7.0922
419 3WLE NAD 7.0922
420 3TWO NDP 7.0922
421 3O5N BR0 7.14286
422 3DUW SAH 7.17489
423 4NEC SAH 7.19697
424 1JG3 ADN 7.23404
425 5FPE 3TR 7.23514
426 2GUD BMA 7.37705
427 2GUD MAN 7.37705
428 1NM5 NAD 7.38916
429 2VT3 ATP 7.44186
430 5K4W NAI 7.44681
431 5K4W THR 7.44681
432 3B1F NAD 7.44681
433 2Q0L NAP 7.44681
434 3I7S PYR 7.44681
435 5N6N SUC 7.5
436 5GT9 NAP 7.60456
437 3FRQ ERY 7.69231
438 3ACC 5GP 7.73481
439 2IZ1 ATR 7.80142
440 5JAQ NAI 7.80142
441 5BJX NAD 7.80142
442 5BJX UDP 7.80142
443 1YS4 NAP 7.80142
444 3ITJ CIT 7.80142
445 2UYQ SAM 7.80142
446 6ECU SAH 7.80142
447 1Z45 NAD 7.80142
448 6BII NAP 7.80142
449 5TC4 NAD 7.80142
450 1Y8Q ATP 7.80142
451 3A4T SFG 8.0292
452 5ZEC NAP 8.15603
453 4DPL NAP 8.15603
454 3O7W SAM 8.15603
455 1OC2 TDX 8.15603
456 1OC2 NAD 8.15603
457 1DJN ADP 8.15603
458 2A92 NAI 8.15603
459 2OFW ADX 8.17308
460 2CUL FAD 8.18966
461 3RFV NAI 8.2397
462 3RFV 15L 8.2397
463 4FN4 NAD 8.26772
464 4WEI GLC GAL 8.30325
465 4ZU5 THM 8.33333
466 1P77 ATR 8.45588
467 3I6I NDP 8.51064
468 2XYQ SAH 8.51064
469 3T7S SAM 8.58209
470 2DKN NAI 8.62745
471 3EYK EYK 8.72093
472 2CHG ANP 8.84956
473 1E5Q NDP 8.86525
474 1F9V ADP 8.86525
475 1X87 NAD 8.86525
476 2JHP SAH 8.86525
477 1NVM NAD 8.86525
478 4XQC 13D 8.86525
479 4XQC NAD 8.86525
480 5WQP NAP 8.97436
481 5WQP NCA 8.97436
482 2DT5 NAD 9.00474
483 1O5O U5P 9.04977
484 2BKA NDP 9.09091
485 5ZZ6 ADP 9.13461
486 5ZZ6 NAD 9.13461
487 4G86 BNT 9.21986
488 5L53 NAP 9.21986
489 3LKZ SFG 9.21986
490 1HYH NAD 9.21986
491 5YU3 NAD 9.21986
492 5YU3 PRO 9.21986
493 2E0N SAH 9.26641
494 3KO8 NAD 9.57447
495 5ERG SAM 9.57447
496 1PS9 NAP 9.57447
497 1TPY SAH 9.57447
498 6CZI 38E 9.82143
499 4Y9D NAI 9.92908
500 4C4A SAH 9.92908
501 1LVL NAD 9.92908
502 3B96 MYA 10.2837
503 1JAY NAP 10.3774
504 1CF2 NAP 10.6383
505 4GLL NAD 10.6383
506 3CBG SAH 10.7759
507 3TDC 0EU 10.9929
508 5XNC MTA 10.9929
509 4N49 SAM 10.9929
510 2C5A NAD 11.3456
511 2C5A GDC 11.3456
512 2FR1 NDP 11.3475
513 4DCM SAM 11.3475
514 1NVT NAP 11.3475
515 3ZV6 4HB 11.3879
516 3ZV6 NAD 11.3879
517 3ORF NAD 11.5538
518 1LTH NAD 11.7021
519 1KEW NAD 11.7021
520 1KEW TYD 11.7021
521 5XLX SAH 11.7021
522 1E6E FAD 11.7021
523 1HDR NAD 11.8852
524 1V8B ADN 12.0567
525 4KIB SAH 12.0567
526 4R1S NAP 12.4113
527 3EVG SAH 12.4113
528 2CDU ADP 12.4113
529 2CE7 ADP 12.4113
530 3VPB GLU 12.5
531 2PV7 NAD 12.7517
532 1WDK NAD 12.766
533 3OJO NAD 12.766
534 1BC5 SAH 12.766
535 1LLU NAD 13.1206
536 4D3F NAP 13.2258
537 3GGO ENO 13.4752
538 3GGO NAI 13.4752
539 2G5C NAD 13.5231
540 6BWL NAD 13.7195
541 1GZ6 NAI 13.8298
542 1UDB UFG 13.8298
543 1UDB NAD 13.8298
544 2CFC NAD 14
545 3GEG NAD 14.17
546 5L4S NAP 14.1844
547 5L4S 6KX 14.1844
548 1X14 NAD 14.1844
549 1DIG NAP 14.1844
550 3CH6 NAP 14.539
551 3CH6 311 14.539
552 5U5G NAP 14.539
553 3H4S ADP 14.8148
554 2B4Q NAP 14.8551
555 4U7W NDP 14.8936
556 2EJU SAH 14.8936
557 2A14 SAH 15.2091
558 2QZ4 ADP 15.2672
559 4NBT NAD 15.4167
560 1OAA OAA 15.444
561 4K26 SFF 15.5797
562 4K26 NDP 15.5797
563 3H4V DVP 15.6028
564 3H4V NAP 15.6028
565 1H2B NAJ 15.9574
566 1XSE NDP 16.6102
567 2GN4 UD1 16.6667
568 2GN4 NDP 16.6667
569 4ZA2 NAD 16.996
570 3HB5 NAP 17.0213
571 1A27 NAP 17.0213
572 1FK8 NAD 17.1206
573 3C3Y SAH 17.2996
574 1FZQ GDP 17.6796
575 5O98 NAP 17.7305
576 5Y1G AKB 17.7305
577 5Y1G NAD 17.7305
578 3SJ7 NDP 17.8571
579 4E5N NAD 17.8788
580 3VZS NAP 18.2879
581 3VZS CAA 18.2879
582 6C4T NA7 18.4397
583 1NFQ NAI 18.4615
584 2HMT NAI 18.75
585 4NBW NAD 19.0661
586 1L1E SAH 19.1489
587 3IHG FAD 19.1489
588 2DTX BMA 19.3182
589 4OSP NAP 19.7719
590 4JP3 CIT 20.0837
591 5N6C NAD 20.2128
592 5OJI NAP 20.3846
593 5OJI ISN 20.3846
594 4UP3 NDP 20.922
595 5G4L NDP 20.922
596 1BDB NAD 20.9386
597 3NUG NAD 21.0526
598 5JGL SAM 21.2766
599 1IY8 NAD 22.4719
600 5B4T NAD 23.0769
601 5B4T 3HR 23.0769
602 2FK8 SAM 23.4043
603 5Z2L NDP 24.0816
604 5EJ2 NAD 24.4681
605 2Q1W NAD 24.4681
606 3O26 NDP 25.1773
607 3ZIA ADP 25.3968
608 3TN7 NJP 27.6265
609 1ZBQ NAD 27.8287
610 3KPE TM3 28.2051
611 3U4C NDP 28.3688
612 4J7U YTZ 28.8194
613 4J7U NAP 28.8194
614 5GWT SIN 29.1367
615 5GWT NAD 29.1367
616 4WB7 ATP 30
617 4YAG NAI 30.1418
618 2JAH NDP 30.3644
619 2JAP NDP 30.7692
620 2GDZ NAD 31.4607
621 1XG5 NAP 32.6165
622 1GEG NAD 32.8125
623 1W73 NAP 33.3333
624 1W8D NAP 33.3333
625 1XKQ NDP 33.5714
626 1Z6Z NAP 34.7518
627 1W6U NAP 34.7518
628 2EWM NAD 34.9398
629 3A28 NAD 35.2713
630 4QED NAP 35.4839
631 1SNY NAP 35.5805
632 3SJU NDP 35.8156
633 5WUW NAP 35.8156
634 5O42 BGC 36.1314
635 5O42 9JW 36.1314
636 5O42 NAD 36.1314
637 2RH4 EMO 36.8231
638 1V35 NAI 36.8794
639 3AFN NAP 37.5969
640 3RKR NAP 37.7863
641 5OVK NDP 37.8906
642 4CQM NAP 37.9433
643 3V1U NAD 37.9433
644 5T2U NAP 38.7097
645 3BMO NAP 39.0071
646 4CM8 NAP 39.0071
647 5JDI NAP 39.0071
648 5JDC NAP 39.0071
649 4CMI NAP 39.0071
650 5JCJ NAP 39.0071
651 5K6A NAP 39.0071
652 4CM9 NAP 39.0071
653 4CLR NAP 39.0071
654 3JQA NAP 39.0071
655 4CM4 NAP 39.0071
656 3BMQ NAP 39.0071
657 3BMN NAP 39.0071
658 3JQG NAP 39.0071
659 3JQF NAP 39.0071
660 3JQ9 NAP 39.0071
661 3JQB NAP 39.0071
662 4CME NAP 39.0071
663 4CLO NAP 39.0071
664 3JQ7 NAP 39.0071
665 3JQ8 NAP 39.0071
666 4ITU NAI 39.0335
667 4ITU 1HS 39.0335
668 5THQ NDP 39.3382
669 3AY6 BGC 39.3617
670 3AY6 NAI 39.3617
671 1JA9 NDP 39.4161
672 2BGM NAJ 39.5683
673 4O0L NDP 39.6364
674 4RF2 NAP 39.7059
675 4FC7 COA 39.7112
676 4FC7 NAP 39.7112
677 2AG5 NAD 39.8374
678 1MXH DHF 39.8551
679 1MXH NAP 39.8551
680 1XHL NDP 40.0709
681 1ZK4 NAP 40.239
682 1ZK4 AC0 40.239
683 5EPO TUD 40.8397
684 5EPO NAP 40.8397
685 6CI9 NAP 40.9266
686 2VZ0 NAP 41.0448
687 2VZ0 D64 41.0448
688 2WD7 NAP 41.0448
689 4KWI 1TJ 41.0646
690 4KWI NAP 41.0646
691 1YXM ADE 41.1348
692 1GEE NAD 41.3793
693 3O03 NAP 41.4894
694 5FEU NAP 41.4894
695 1H5Q NAP 41.5094
696 3ICC NAP 41.5686
697 2Q2V NAD 41.5686
698 1ZEM NAD 41.6031
699 1G0N NDP 42.1986
700 1G0N PHH 42.1986
701 1UZN NAP 42.5101
702 1VL8 NAP 42.6966
703 4NBU NAI 42.8
704 1O5I NAD 42.9719
705 4URF NAD 43.1452
706 1AE1 NAP 43.2234
707 1X1T NAD 43.4615
708 6F9Q NAD 43.75
709 4HEE 14R 44
710 2ZAT NAP 44.2308
711 1Q7B NAP 44.6721
712 5FFF NAP 45.5253
713 5FFF 5XC 45.5253
714 3D3W NAP 45.9016
715 1PR9 NAP 45.9016
716 2AE2 NAP 46.5385
717 2AE2 PTO 46.5385
718 3QWI NAP 46.6667
719 3QWI CUE 46.6667
720 1HDC CBO 48.0315
721 2FOI JPA 48.3333
722 1NNU NAD 48.3333
723 1NNU TCT 48.3333
Pocket No.: 2; Query (leader) PDB : 4D42; Ligand: W0I; Similar sites found with APoc: 723
This union binding pocket(no: 2) in the query (biounit: 4d42.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 1GXU 2HP None
2 2BOS GLA GAL GLC NBU None
3 2BOS GLA GAL GLC None
4 6MJ7 ARG None
5 2W3O TYR ALA GLY SEP TPO ASP GLU ASN None
6 5NNT DPV None
7 3OFK SAH 0.925926
8 3WXB NDP 1.07527
9 2HIM ASN 1.41844
10 2Y65 ADP 1.41844
11 1NPD NAD 1.41844
12 4L8V NAP 1.41844
13 1VI2 NAD 1.41844
14 5F5N NAD 1.77305
15 6D6Y SAH 1.77305
16 1MV8 NAD 1.77305
17 1MUU NAD 1.77305
18 5VKT NAP 1.77305
19 3GCZ SAM 1.77305
20 5ULP KB1 1.86567
21 5NM7 GLY 1.8797
22 1FLJ GSH 1.92308
23 1YJQ NAP 1.9802
24 3KO0 TFP 1.9802
25 1QAN SAH 2.04918
26 4U00 ADP 2.04918
27 6C4M NAP 2.1097
28 2DC1 NAD 2.11864
29 2VVG ADP 2.12766
30 3H9E NAD 2.12766
31 2YVJ NAI 2.12766
32 1HYE NAP 2.12766
33 2Q1S NAI 2.12766
34 5OCM NAP 2.12766
35 3GFB NAD 2.12766
36 4URS C2E 2.12766
37 2Z48 A2G 2.12766
38 3FSY SCA 2.12766
39 1M2W NAD 2.12766
40 1OMO NAD 2.12766
41 3GRU AMP 2.12766
42 4M37 SAH 2.12766
43 1LJ8 NAD 2.12766
44 2GZ3 NAP 2.12766
45 1EZ4 NAD 2.12766
46 5NA1 FAD 2.12766
47 5Y77 FAD 2.12766
48 6C4A PYR 2.12766
49 5BSZ SAH 2.12766
50 1FP2 SAH 2.12766
51 3FWN ATR 2.12766
52 4PLG NAI 2.12766
53 4PLG OXM 2.12766
54 2VWT PYR 2.24719
55 5OOH 9ZZ 2.42718
56 5OOH NAP 2.42718
57 2VDV SAM 2.43902
58 5MSO NAP 2.48227
59 2PK3 A2R 2.48227
60 2JL1 NAP 2.48227
61 1GOJ ADP 2.48227
62 5THY SAH 2.48227
63 6AA8 NAD 2.48227
64 2PZM UDP 2.48227
65 2PZM NAD 2.48227
66 5THZ SAH 2.48227
67 1LDM NAD 2.48227
68 1N7G