Receptor
PDB id Resolution Class Description Source Keywords
1TBW 2.15 Å NON-ENZYME: FOLDING LIGAND INDUCED CONFORMATIONAL SHIFT IN THE N-TERMINAL DOMAIN OPEN CONFORMATION CANIS LUPUS FAMILIARIS GRP94 HSP90 AMP BERGRAT CHAPERONE ENDOPLASMIC RETICULUM
Ref.: LIGAND-INDUCED CONFORMATIONAL SHIFT IN THE N-TERMIN OF GRP94, AN HSP90 CHAPERONE. J.BIOL.CHEM. V. 279 46162 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMP A:301;
B:601;
Valid;
Valid;
none;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc(...
MG A:501;
B:802;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PG4 A:401;
A:403;
B:402;
B:701;
B:702;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GFD 2.3 Å NON-ENZYME: FOLDING GRP94 IN COMPLEX WITH THE NOVEL HSP90 INHIBITOR RADAMIDE CANIS LUPUS FAMILIARIS GRP94 HSP82 HSP90 HTPG CHAPERONE LIGAND RADICICOL GELDANAMYCIN RADESTER RADAMIDE
Ref.: DIFFERENT POSES FOR LIGAND AND CHAPERONE IN INHIBIT HSP90 AND GRP94: IMPLICATIONS FOR PARALOG-SPECIFIC DESIGN. J.MOL.BIOL. V. 388 1033 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
3 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
5 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
8 2GFD Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
3 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
5 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
8 2GFD Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
9 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
10 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
50% Homology Family (215)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
3 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
5 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
8 2GFD Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
9 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
10 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
11 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
12 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
13 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
14 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
15 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
16 3EKR Ki = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1[....
17 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
18 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
19 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
20 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
21 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
22 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
23 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
24 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
25 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
26 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
27 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
28 4XIP Ki = 235 nM 40W C18 H20 N2 O2 Cc1cn(c2c1....
29 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
30 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
31 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
32 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
33 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
34 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
35 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
36 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
37 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
38 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
39 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
40 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
41 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
42 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
43 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
44 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
45 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
46 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
47 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
48 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
49 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
50 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
51 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
52 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
53 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
54 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
55 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
56 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
57 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
58 3HEK Ki = 3.5 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
59 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
60 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
61 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
62 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
63 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
64 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
65 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
66 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
67 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
68 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
69 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
70 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
71 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
72 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
73 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
74 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
75 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
76 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
77 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
78 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
79 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
80 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
81 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
82 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
83 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
84 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
85 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
86 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
87 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
88 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
89 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
91 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
92 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
93 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
94 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
95 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
96 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
97 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
98 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
99 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
100 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
101 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
102 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
103 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
104 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
105 2YED - ADE C5 H5 N5 c1[nH]c2c(....
106 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
107 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
108 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
109 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
110 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
111 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
112 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
113 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
114 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
115 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
116 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
117 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
118 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
119 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
120 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
121 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
122 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
123 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
124 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
125 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
126 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
127 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
128 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
129 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
130 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
131 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
132 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
133 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
134 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
135 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
136 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
137 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
138 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
139 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
140 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
141 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
142 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
143 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
144 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
145 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
146 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
147 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
148 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
149 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
150 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
151 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
152 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
153 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
154 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
155 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
156 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
157 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
158 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
159 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
160 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
161 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
162 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
163 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
164 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
165 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
166 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
167 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
168 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
169 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
170 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
171 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
172 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
173 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
174 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
175 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
176 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
177 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
178 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
179 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
180 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
181 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
182 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
183 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
184 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
185 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
186 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
187 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
188 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
189 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
190 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
191 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
192 2FXS Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
193 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
194 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
195 2XD6 ic50 = 0.011 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
196 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
197 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
198 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
199 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
200 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
201 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
202 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
203 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
204 2YGF Kd = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
205 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
206 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
207 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
208 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
209 5F5R - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
210 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
211 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
212 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
213 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
214 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
215 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AMP; Similar ligands found: 382
No: Ligand ECFP6 Tc MDL keys Tc
1 AMP 1 1
2 A 1 1
3 A2D 0.833333 0.943662
4 ABM 0.833333 0.943662
5 ADP 0.823529 0.971429
6 AMP MG 0.818182 0.916667
7 A12 0.808824 0.931507
8 AP2 0.808824 0.931507
9 BA3 0.808824 0.943662
10 SRA 0.80303 0.944444
11 AP5 0.797101 0.943662
12 B4P 0.797101 0.943662
13 ATP 0.788732 0.971429
14 AN2 0.785714 0.957747
15 APC 0.777778 0.931507
16 AQP 0.777778 0.971429
17 5FA 0.777778 0.971429
18 ADX 0.774648 0.848101
19 CA0 0.774648 0.917808
20 M33 0.774648 0.930556
21 AU1 0.774648 0.944444
22 ACP 0.763889 0.944444
23 50T 0.763889 0.957747
24 25A 0.75641 0.971429
25 AR6 0.753425 0.943662
26 APR 0.753425 0.943662
27 PRX 0.753425 0.917808
28 ADP MG 0.75 0.90411
29 TAT 0.746667 0.931507
30 ACQ 0.746667 0.944444
31 RBY 0.743243 0.905405
32 SAP 0.743243 0.918919
33 AGS 0.743243 0.918919
34 ADV 0.743243 0.905405
35 AD9 0.743243 0.944444
36 BEF ADP 0.739726 0.88
37 ADP BEF 0.739726 0.88
38 ANP 0.723684 0.944444
39 ADP PO3 0.72 0.942857
40 5AL 0.714286 0.930556
41 SON 0.712329 0.931507
42 ATP MG 0.710526 0.90411
43 ADN 0.709677 0.842857
44 XYA 0.709677 0.842857
45 RAB 0.709677 0.842857
46 ATF 0.705128 0.931507
47 GAP 0.701299 0.891892
48 A22 0.7 0.957747
49 SRP 0.696203 0.905405
50 7D5 0.691176 0.902778
51 A3P 0.684932 0.971014
52 A2P 0.684932 0.956522
53 ALF ADP 0.683544 0.868421
54 ADP ALF 0.683544 0.868421
55 ADQ 0.682927 0.917808
56 MAP 0.679012 0.918919
57 ANP MG 0.675 0.893333
58 ADP VO4 0.675 0.930556
59 VO4 ADP 0.675 0.930556
60 5SV 0.670732 0.87013
61 OOB 0.670732 0.930556
62 8QN 0.670732 0.930556
63 PTJ 0.670588 0.894737
64 AOC 0.666667 0.84507
65 4AD 0.662651 0.893333
66 A1R 0.662651 0.881579
67 AMO 0.662651 0.905405
68 PAJ 0.662651 0.858974
69 5N5 0.661538 0.816901
70 DAL AMP 0.658537 0.90411
71 IMO 0.657534 0.928571
72 DLL 0.654762 0.930556
73 AHX 0.654762 0.87013
74 00A 0.654762 0.881579
75 5AS 0.653333 0.776471
76 5CD 0.651515 0.828571
77 A4D 0.651515 0.816901
78 3UK 0.647059 0.917808
79 ADP BMA 0.647059 0.891892
80 OAD 0.647059 0.917808
81 25L 0.643678 0.957747
82 PR8 0.639535 0.848101
83 WAQ 0.639535 0.881579
84 LAD 0.639535 0.858974
85 DTA 0.637681 0.808219
86 V3L 0.6375 0.971429
87 3DH 0.633803 0.794521
88 BIS 0.632184 0.906667
89 TXA 0.632184 0.905405
90 FYA 0.632184 0.930556
91 ME8 0.632184 0.8375
92 1ZZ 0.632184 0.8375
93 3OD 0.632184 0.917808
94 NB8 0.632184 0.87013
95 MTA 0.628571 0.794521
96 3AM 0.625 0.956522
97 EP4 0.623188 0.773333
98 A A 0.62069 0.971429
99 9SN 0.617977 0.87013
100 M2T 0.614286 0.753247
101 JB6 0.613636 0.881579
102 YAP 0.611111 0.893333
103 FA5 0.611111 0.905405
104 MYR AMP 0.606742 0.814815
105 G5A 0.604938 0.776471
106 XAH 0.604396 0.8375
107 4UV 0.597826 0.893333
108 71V 0.597403 0.906667
109 ATP A A A 0.593407 0.929577
110 PAP 0.592593 0.957143
111 G3A 0.591398 0.894737
112 2AM 0.589041 0.942857
113 5X8 0.5875 0.783784
114 TYR AMP 0.586957 0.88
115 6RE 0.586667 0.779221
116 6C6 0.585366 0.905405
117 4UU 0.585106 0.893333
118 G5P 0.585106 0.894737
119 AFH 0.585106 0.858974
120 7D3 0.584416 0.878378
121 A5A 0.583333 0.804878
122 TSB 0.581395 0.795181
123 AMP DBH 0.580645 0.891892
124 2A5 0.580247 0.891892
125 DSH 0.578947 0.74359
126 TAD 0.578947 0.858974
127 GTA 0.578947 0.860759
128 6IA 0.578313 0.858974
129 SSA 0.576471 0.776471
130 C2R 0.575342 0.876712
131 AMZ 0.575342 0.888889
132 7D4 0.575 0.878378
133 PGS 0.575 0.857143
134 ZAS 0.573333 0.786667
135 ATR 0.573171 0.942857
136 LAQ 0.572917 0.8375
137 PPS 0.571429 0.848101
138 AAM 0.571429 1
139 AIR 0.571429 0.927536
140 J7C 0.571429 0.789474
141 A3N 0.571429 0.783784
142 54H 0.569767 0.785714
143 VMS 0.569767 0.785714
144 52H 0.569767 0.776471
145 7MD 0.568421 0.8375
146 AR6 AR6 0.568421 0.916667
147 48N 0.56701 0.87013
148 YLP 0.56701 0.817073
149 OVE 0.565789 0.90411
150 UPA 0.565657 0.881579
151 2SA 0.564706 0.905405
152 S4M 0.564103 0.682353
153 53H 0.563218 0.776471
154 5CA 0.563218 0.776471
155 4UW 0.561224 0.858974
156 NAI 0.561224 0.881579
157 TXD 0.561224 0.881579
158 6V0 0.561224 0.87013
159 UP5 0.561224 0.893333
160 DND 0.561224 0.905405
161 NXX 0.561224 0.905405
162 NAX 0.561224 0.848101
163 NIA 0.56 0.820513
164 D5M 0.558442 0.902778
165 DA 0.558442 0.902778
166 MAO 0.556962 0.777778
167 AHZ 0.556701 0.814815
168 ARG AMP 0.556701 0.82716
169 ITT 0.555556 0.915493
170 TXE 0.555556 0.881579
171 TYM 0.555556 0.905405
172 OMR 0.555556 0.82716
173 5AD 0.552239 0.768116
174 A2R 0.551724 0.957747
175 LPA AMP 0.55102 0.814815
176 DSZ 0.550562 0.776471
177 LSS 0.550562 0.758621
178 NSS 0.550562 0.776471
179 YLB 0.55 0.817073
180 YLC 0.55 0.8375
181 4TC 0.55 0.87013
182 AP0 0.55 0.87013
183 P5A 0.549451 0.741573
184 139 0.54902 0.848101
185 A4P 0.544554 0.819277
186 NVA LMS 0.544444 0.758621
187 GJV 0.544304 0.769231
188 7D7 0.544118 0.763889
189 A7D 0.54321 0.797297
190 ALF ADP 3PG 0.54 0.835443
191 LA8 ALF 3PG 0.54 0.835443
192 AF3 ADP 3PG 0.54 0.835443
193 6K6 0.539326 0.957143
194 IOT 0.539216 0.829268
195 LEU LMS 0.538462 0.758621
196 A3G 0.538462 0.797297
197 A5D 0.535714 0.808219
198 7MC 0.534653 0.817073
199 T5A 0.533981 0.817073
200 YLA 0.533981 0.817073
201 ADJ 0.533981 0.82716
202 KAA 0.532609 0.75
203 GSU 0.532609 0.776471
204 7RA 0.531646 0.985507
205 SFG 0.53012 0.77027
206 SAH 0.529412 0.763158
207 AYB 0.528846 0.807229
208 CNA 0.528846 0.905405
209 N6P 0.527473 0.942029
210 8BR 0.525 0.931507
211 Y3J 0.521127 0.746479
212 YSA 0.520833 0.776471
213 7RP 0.518987 0.955882
214 G A A A 0.518868 0.87013
215 COD 0.518868 0.788235
216 BTX 0.518868 0.839506
217 NAD 0.518868 0.930556
218 MHZ 0.518072 0.714286
219 SA8 0.517647 0.725
220 6AD 0.517241 0.883117
221 DZD 0.514019 0.858974
222 BT5 0.514019 0.829268
223 RMB 0.5125 0.898551
224 SAI 0.511628 0.753247
225 AV2 0.511364 0.890411
226 NAD IBO 0.509434 0.868421
227 A3D 0.509259 0.917808
228 A3S 0.506024 0.808219
229 SAM 0.505747 0.707317
230 3AT 0.505747 0.943662
231 SMM 0.505618 0.702381
232 NA7 0.505376 0.931507
233 4TA 0.504673 0.804878
234 5GP 0.5 0.905405
235 EEM 0.5 0.707317
236 NEC 0.5 0.743243
237 AAT 0.5 0.725
238 G 0.5 0.905405
239 YLY 0.495495 0.807229
240 M24 0.495495 0.848101
241 7C5 0.494949 0.815789
242 DAT 0.494118 0.878378
243 A3T 0.494118 0.819444
244 FAI 0.493827 0.888889
245 P2P 0.493827 0.928571
246 1RB 0.493671 0.911765
247 NAE 0.491071 0.893333
248 NAJ PZO 0.490909 0.846154
249 TM1 0.489583 0.771084
250 A6D 0.489362 0.740741
251 PO4 PO4 A A A A PO4 0.489362 0.901408
252 A A A 0.489362 0.90411
253 S7M 0.488889 0.707317
254 DTP 0.488636 0.878378
255 101 0.4875 0.902778
256 RBZ 0.4875 0.873239
257 EAD 0.486957 0.848101
258 NAQ 0.486726 0.87013
259 U A G G 0.486239 0.881579
260 4YB 0.485149 0.758621
261 NDE 0.483051 0.931507
262 N0B 0.482456 0.817073
263 ZID 0.482456 0.917808
264 WSA 0.480769 0.785714
265 RGT 0.479592 0.931507
266 ARU 0.478723 0.835443
267 GGZ 0.478261 0.8
268 JLN 0.47561 0.863014
269 ANZ 0.475248 0.820513
270 ACK 0.475 0.885714
271 QQY 0.475 0.837838
272 NAJ PYZ 0.473684 0.848101
273 S8M 0.473118 0.779221
274 GEK 0.473118 0.734177
275 AVV 0.473118 0.87013
276 3AD 0.472973 0.828571
277 A U 0.471698 0.868421
278 P1H 0.470588 0.82716
279 AMP NAD 0.469565 0.88
280 0UM 0.468085 0.716049
281 RVP 0.467532 0.847222
282 649 0.466667 0.741573
283 Z5A 0.465517 0.776471
284 PMO 0.464286 0.873239
285 SXZ 0.463918 0.707317
286 62X 0.463158 0.682353
287 QQX 0.4625 0.826667
288 2VA 0.45977 0.797297
289 IMP 0.458824 0.90411
290 K15 0.458333 0.698795
291 CC5 0.458333 0.84058
292 AS 0.457831 0.855263
293 DDS 0.455556 0.851351
294 V1N 0.455446 0.943662
295 NJP 0.454545 0.918919
296 93A 0.453488 0.804878
297 G7M 0.453488 0.87013
298 7DD 0.453488 0.957143
299 3D1 0.453333 0.77027
300 3L1 0.453333 0.77027
301 NDC 0.45082 0.87013
302 FB0 0.45082 0.781609
303 0WD 0.45045 0.894737
304 26A 0.447368 0.76
305 2FA 0.447368 0.810811
306 CMP 0.447059 0.927536
307 2BA 0.447059 0.914286
308 D3Y 0.446809 0.786667
309 SO8 0.444444 0.786667
310 APU 0.444444 0.893333
311 VRT 0.444444 0.766234
312 KB1 0.444444 0.716049
313 FDA 0.443548 0.809524
314 PUA 0.443478 0.858974
315 ODP 0.441441 0.883117
316 6FA 0.44 0.817073
317 RP1 0.439024 0.864865
318 SP1 0.439024 0.864865
319 103 0.439024 0.861111
320 3NZ 0.438776 0.779221
321 7DT 0.438202 0.957143
322 U G A 0.436508 0.8375
323 NDP 0.436364 0.894737
324 NPW 0.436364 0.860759
325 MTP 0.434211 0.727273
326 NVA 2AD 0.433333 0.74026
327 FAD 0.433071 0.82716
328 SFD 0.433071 0.712766
329 FAS 0.433071 0.82716
330 TXP 0.432432 0.894737
331 IRN 0.432432 0.867647
332 NZQ 0.432432 0.883117
333 ZZB 0.432432 0.792683
334 FNK 0.430769 0.781609
335 62F 0.430769 0.8375
336 128 0.429907 0.752941
337 PLP AAD 0.429825 0.758621
338 PAX 0.428571 0.82716
339 6MD 0.428571 0.805556
340 1DA 0.428571 0.842857
341 SLU 0.426087 0.767442
342 XNP 0.424779 0.848101
343 12D 0.424528 0.761905
344 5F1 0.423077 0.72973
345 ETB 0.422414 0.809524
346 DCA 0.422414 0.8
347 WMP 0.421053 0.864865
348 GUO 0.421053 0.864865
349 FAY 0.416667 0.8375
350 38Y 0.415929 0.804878
351 5J9 0.415842 0.728395
352 NAD BBN 0.415385 0.817073
353 0T1 0.415254 0.8
354 COA 0.415254 0.8
355 KH3 0.415094 0.690476
356 FMP 0.413793 0.871429
357 U A C C 0.413793 0.857143
358 N01 0.413793 0.90411
359 RFL 0.413534 0.797619
360 NMN AMP PO4 0.412281 0.868421
361 NAD CJ3 0.409091 0.788235
362 GDP 0.408602 0.893333
363 GP2 0.408602 0.858974
364 NAP 0.408333 0.944444
365 NOC 0.407895 0.760563
366 CNV FAD 0.407407 0.770115
367 2ER 0.405941 0.831169
368 1PR 0.405941 0.820513
369 P5F 0.405797 0.8
370 TAP 0.404959 0.906667
371 CAO 0.404959 0.772727
372 AMX 0.404959 0.809524
373 COS 0.404959 0.781609
374 30N 0.404959 0.731183
375 XMP 0.402299 0.891892
376 G2P 0.402062 0.858974
377 APC G U 0.401709 0.833333
378 U A A U 0.401639 0.906667
379 CMX 0.401639 0.8
380 SCO 0.401639 0.8
381 NA0 0.401639 0.931507
382 F2N 0.4 0.790698
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GFD; Ligand: RDA; 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: 2gfd.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GFD; Ligand: RDA; Similar sites found: 81
This union binding pocket(no: 2) in the query (biounit: 2gfd.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NF8 BOG 0.0001377 0.54068 None
2 4MGA 27L 0.001332 0.48254 None
3 1UO5 PIH 0.01074 0.44091 None
4 4MGD 27N 0.00263 0.43802 None
5 2QA8 GEN 0.004485 0.42713 None
6 3UUA 0CZ 0.01456 0.41063 None
7 2QZO KN1 0.007788 0.4051 None
8 4MG8 27J 0.01403 0.40381 None
9 4J26 EST 0.01547 0.40545 1.27119
10 3PMA SCR 0.03837 0.40234 1.27119
11 1M2Z BOG 0.008543 0.45741 1.69492
12 1TV5 N8E 0.008349 0.43181 1.69492
13 3RY9 1CA 0.01099 0.40176 1.69492
14 4O4Z N2O 0.02449 0.42363 1.94805
15 1KZN CBN 0.00003854 0.46474 1.95122
16 1E4I NFG 0.03435 0.40514 2.11864
17 3H4L ANP 0.00001635 0.48958 2.54237
18 2PW0 TRC 0.02809 0.40357 2.54237
19 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01655 0.43668 2.72109
20 4RW3 TDA 0.000496 0.50693 2.9661
21 4ZVI 4S4 0.00003171 0.4665 2.9661
22 4URL XAM 0.00007876 0.46041 2.9661
23 1YYE 196 0.00501 0.42487 2.9661
24 2BP1 FLC 0.0336 0.40996 2.9661
25 1S14 NOV 0.0001592 0.52092 3.09278
26 2ZKJ ADP 0.00007395 0.4979 3.38983
27 4V3I ASP LEU THR ARG PRO 0.006599 0.44242 3.38983
28 3KU0 ADE 0.03362 0.40808 3.38983
29 1XX4 BAM 0.02478 0.41794 3.81356
30 4EMV 0R9 0.000111 0.48625 3.9823
31 3N7S 3N7 0.04274 0.40236 4.16667
32 4GGL CJC 0.00006127 0.43648 4.18605
33 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.0101 0.43641 4.23729
34 4PL9 ADP 0.0006624 0.40661 4.37158
35 3TTZ 07N 0.0003199 0.40665 4.54545
36 2CB8 MYA 0.03155 0.40475 4.5977
37 4HY1 19X 0.00001293 0.55337 4.66102
38 4OKD GLC GLC GLC 0.02519 0.41092 4.66102
39 4P8O 883 0.00008782 0.41356 4.81283
40 1H0A I3P 0.02739 0.40877 5.06329
41 2C2A ADP 0.000007976 0.5427 5.08475
42 1KIJ NOV 0.001356 0.43457 5.08475
43 1M3U KPL 0.01379 0.41599 5.08475
44 5EOO CIT 0.01783 0.41486 5.50847
45 3EHG ATP 0.01759 0.40275 6.25
46 2YLD CMO 0.02661 0.40654 6.29921
47 1GKZ ADP 0.0000396 0.46567 6.35593
48 1XVB 3BR 0.01121 0.41624 6.35593
49 2WR1 NAG 0.00004899 0.44416 6.77966
50 1LTI GAL 0.0007634 0.44438 6.79612
51 1LTT GAL BGC 0.00627 0.40479 6.79612
52 5L2J 6UL 0.02407 0.40592 7.14286
53 5L2J 70E 0.02553 0.40592 7.14286
54 1ZXM ANP 0.00003094 0.46903 7.20339
55 3EYK EYK 0.03307 0.4188 7.20339
56 4GCZ ADP 0.0002095 0.43106 7.62712
57 4CS9 AMP 0.01019 0.4438 7.93651
58 1O68 KIV 0.009768 0.42827 8
59 1Y8O ADP 0.00001291 0.56089 8.05085
60 4ZYB 4SQ 0.0249 0.40706 8.20895
61 1QZR ANP 0.00004314 0.48857 8.47458
62 1QZR CDX 0.0003928 0.48857 8.47458
63 2OG2 MLI 0.02411 0.42187 8.47458
64 3D36 ADP 0.000003369 0.55291 8.8983
65 5OCA 9QZ 0.00278 0.48096 8.8983
66 1S16 ANP 0.001362 0.4237 9.32203
67 3FAL REA 0.003891 0.43003 9.74576
68 4BAE RWX 0.00001855 0.4423 9.7561
69 5LX9 OLB 0.01391 0.40398 10.1695
70 4B6C B5U 0.000275 0.46895 10.2041
71 4URN NOV 0.0002756 0.50858 10.2222
72 5IDM ANP 0.000004368 0.49318 10.6145
73 3LN9 FLC 0.01189 0.43989 12.2302
74 1I58 ACP 0.0003727 0.43731 12.6984
75 1I58 ADP 0.0005561 0.4058 12.6984
76 2HHP FLC 0.00005061 0.5473 12.7119
77 1TH8 ADP 0.00004622 0.43719 14.4828
78 3A0T ADP 0.00002789 0.46941 15.1316
79 1TID ATP 0.0002677 0.47424 16.1765
80 2HKJ RDC 0.0000003576 0.53001 16.5254
81 1B63 ANP 0.0004084 0.44878 25.4237
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