Receptor
PDB id Resolution Class Description Source Keywords
4XW4 1.82 Å EC: 2.7.11.11 X-RAY STRUCTURE OF PKAC WITH AMPPNP, SP20, CALCIUM IONS MUS MUSCULUS PROTEIN KINASE A PHOSPHORYLATION CATALYTIC SUBUNIT REACTACOMPLEX TRANSFERASE
Ref.: PHOSPHORYL TRANSFER REACTION SNAPSHOTS IN CRYSTALS: INTO THE MECHANISM OF PROTEIN KINASE A CATALYTIC SU J.BIOL.CHEM. V. 290 15538 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:401;
A:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
ANP A:403;
Valid;
none;
submit data
506.196 C10 H17 N6 O12 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GU8 2.2 Å EC: 2.7.11.11 DISCOVERY OF 2-PYRIMIDYL-5-AMIDOTHIOPHENES AS NOVEL AND POTENT INHIBITORS FOR AKT: SYNTHESIS AND SAR STUDIES HOMO SAPIENS CAMP-DEPENDENT PROTEIN KINASE PKA AKT KINASE DRUG DESIGN TERNARY COMPLEX SIGNALING PROTEIN TRANSFERASE/INHIBITOR COMPLEX
Ref.: DISCOVERY OF 2-PYRIMIDYL-5-AMIDOTHIOPHENES AS POTENT INHIBITORS FOR AKT: SYNTHESIS AND SAR STUDIES BIOORG.MED.CHEM.LETT. V. 16 4163 2006
Members (120)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4XW5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2UW5 ic50 = 34 nM GVN C17 H16 Cl N3 c1cc(ccc1c....
3 2JDV - L20 C24 H23 N5 O Cc1c2cc(cc....
4 2VNY - M02 C10 H14 N6 c1[nH]c2c(....
5 4IE9 - PZX C11 H11 N3 O2 Cc1cc(n[nH....
6 3FJQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 2VO6 - M05 C18 H21 Cl N5 c1cc(ccc1C....
8 4UJ9 - S3N C20 H16 F3 N3 O2 c1cc(ccc1C....
9 1YDR Ki = 3 uM IQP C14 H17 N3 O2 S C[C@H]1CNC....
10 2C1A ic50 = 0.17 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
11 4UJA - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
12 2UW0 - GVK C22 H20 Cl N5 c1cc(ccc1c....
13 4DFX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 3L9L ic50 = 167 nM L9L C21 H19 F3 N4 O S c1cc(ccc1C....
15 3X2V - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3MVJ ic50 = 3200 nM XFE C11 H15 N5 Cc1c[nH]c2....
17 4HPU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
18 4C35 ic50 = 0.56 uM NU3 C14 H11 N3 O2 c1cc(c2c(c....
19 4C38 ic50 = 17.4 nM VUP C11 H12 N6 O CCn1c2cc(n....
20 3ZO4 ic50 = 149 nM QWI C20 H24 N6 c1ccc(cc1)....
21 2OJF ic50 = 15 nM 4PY C22 H20 N6 O c1c(cncc1O....
22 4XW4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 2GNF Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
24 2JDS ic50 = 27 nM L20 C24 H23 N5 O Cc1c2cc(cc....
25 3E8E - G98 C24 H29 N7 O3 CCn1c2cc(n....
26 1SVG ic50 = 2 nM I04 C27 H27 F N4 O5 COc1ccc(c(....
27 2UW3 ic50 = 80 uM GVG C10 H10 N2 Cc1c(c[nH]....
28 3L9N - L9N C19 H20 N6 S Cc1ccc(cc1....
29 2UZW Kd = 5 nM SS4 C22 H21 Br N4 O Cc1c2cc(cc....
30 3X2W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 2GNJ Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
32 2VO0 - M03 C18 H20 Cl N5 c1cc(ccc1C....
33 1L3R - AF3 Al F3 F[Al](F)F
34 4O21 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 6E99 ic50 = 1 uM J0G C23 H26 N4 O2 C[C@H](c1c....
36 1XH5 Kd = 3400 nM R68 C33 H38 F N5 O4 CC1(CCCN[C....
37 2JDT - I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
38 2ERZ Ki = 2.2 uM HFS C14 H17 N3 O3 S c1cc2c(ccn....
39 1Q8W Kd = 5.7 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
40 1STC Ki = 8 nM STU C28 H26 N4 O3 C[C@@]12[C....
41 5UZK Ki = 180 nM 504 C26 H29 N5 O2 S c1cc(cc(c1....
42 4IAZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 2UVX - GVH C7 H6 N2 c1cc2cc[nH....
44 4YXR - 0RW C8 H8 N2 Cc1c2ccccc....
45 1RDQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 4YXS - EMU C12 H11 N5 c1ccc(cc1)....
47 1Q8T Kd = 17.5 uM Y27 C14 H21 N3 O C[C@H](C1C....
48 4IAI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 2UW4 ic50 = 5.2 uM L15 C12 H15 N3 Cc1c(c[nH]....
50 2GNI Ki = 2280 nM M77 C14 H17 N3 O2 S c1cc2cnccc....
51 2UVY - GVI C13 H13 N5 CNCc1ccc(c....
52 1CDK - MYR C14 H28 O2 CCCCCCCCCC....
53 5VIB ic50 = 0.102 uM 9D1 C25 H26 N4 O S c1cc(cc(c1....
54 2C1B ic50 = 0.4 uM CQP C21 H22 Cl N3 O3 S c1cc2cnccc....
55 2UW8 ic50 = 77 uM GVQ C14 H14 Cl N c1ccc(cc1)....
56 3AMA Ki = 0.297 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
57 2GNH Ki = 149 nM H52 C16 H21 N3 O2 S Cc1cncc2c1....
58 4IB0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 1SVE ic50 = 5 nM I01 C27 H26 F N3 O6 COc1ccc(c(....
60 1XH4 Kd = 34 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
61 2VO7 ic50 = 15 nM M05 C18 H21 Cl N5 c1cc(ccc1C....
62 2UZU ic50 = 0.16 nM L20 C24 H23 N5 O Cc1c2cc(cc....
63 4AXA - RKD C17 H17 Cl N3 O c1cc(ccc1c....
64 2F7E ic50 = 1.3 nM 2EA C25 H22 N4 O c1ccc2c(c1....
65 1XH8 ic50 = 1700 nM R55 C33 H39 N5 O4 CC1(CCN(CC....
66 3DNE - LL1 C12 H9 N3 c1ccc2c(c1....
67 4DG0 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 4C34 - STU C28 H26 N4 O3 C[C@@]12[C....
69 4IAC - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70 2UZT ic50 = 14 nM SS3 C22 H22 N4 O Cc1c2cc(cc....
71 1JBP - OCT C8 H18 CCCCCCCC
72 1ATP Kd = 60 nM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
73 3OW3 ic50 = 742 nM SMY C22 H26 N6 O S C[C@H]1c2c....
74 4IB3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 3ZO3 - QNI C14 H20 N6 c1[nH]c2c(....
76 4C37 ic50 = 19.7 nM Z21 C10 H9 Br N6 O CCn1c2cc(n....
77 3E8C - G96 C24 H27 N7 O3 CCn1c2cc(n....
78 1Q8U Kd = 1.1 uM H52 C16 H21 N3 O2 S Cc1cncc2c1....
79 4Z83 - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
80 1YDT Ki = 48 nM IQB C20 H20 Br N3 O2 S c1cc2cnccc....
81 3L9M - L9M C20 H22 N6 S Cc1ccc(cc1....
82 3AMB Ki = 0.66 uM VX6 C23 H28 N8 O S Cc1cc([nH]....
83 3DND - LL2 C10 H10 N2 S c1ccc(cc1)....
84 4IAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
85 2UW6 ic50 = 0.28 uM GVO C17 H16 Cl N3 c1cc(ccc1c....
86 1XH7 Kd = 150 nM R96 C33 H39 N5 O4 CC1(CCCN(C....
87 3X2U - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
88 1XHA - R68 C33 H38 F N5 O4 CC1(CCCN[C....
89 4IAF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 4IAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3ZO1 ic50 = 1 uM SIJ C14 H20 N6 c1[nH]c2c(....
92 4HPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
93 4UJ1 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
94 2OH0 ic50 = 18 nM 2PY C23 H21 N5 O c1cc2c(cc1....
95 4WB5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
96 2F7X ic50 = 14 nM 4EA C23 H22 N4 O c1ccc2c(c1....
97 2UVZ - GVJ C18 H15 N5 c1ccc(cc1)....
98 3NX8 - IPH C6 H6 O c1ccc(cc1)....
99 2UW7 ic50 = 18 nM GVP C20 H20 Cl N3 c1cc(ccc1c....
100 4Z84 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
101 1XH6 Kd = 48 nM R94 C31 H35 N5 O4 c1cc(ccc1C....
102 2VNW - M01 C11 H16 N6 c1[nH]c2c(....
103 1FMO Ki = 2.3 nM ADN C10 H13 N5 O4 c1nc(c2c(n....
104 2UZV ic50 > 3 uM SS5 C29 H34 N4 O2 Cc1c2cc(cc....
105 4UJ2 - NVV C19 H16 I N3 O2 c1cc(cc(c1....
106 4IB1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
107 2QUR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
108 4XW6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
109 5VI9 - 9D4 C19 H14 F N3 S c1cc(cc(c1....
110 1XH9 Kd = 17 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
111 2GU8 ic50 = 0.1 nM 796 C19 H19 Cl2 N5 O S CNc1nccc(n....
112 2VO3 - M04 C19 H22 Cl N5 c1cc(ccc1C....
113 4WB8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3ZO2 ic50 = 80 nM 15I C14 H20 N6 c1[nH]c2c(....
115 1SVH ic50 = 360 nM I08 C28 H28 F N3 O4 COc1ccc(c(....
116 1YDS Ki = 1.2 uM IQS C12 H15 N3 O2 S CNCCNS(=O)....
117 4IAY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
118 4C36 ic50 = 19.8 nM ZO9 C13 H13 N5 O c1ccc2c(c1....
119 4UJB - 8BQ C19 H16 F N3 O2 c1cc(cc(c1....
120 5VHB - 9CY C21 H20 N2 O2 c1ccc(cc1)....
70% Homology Family (121)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4XW5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2UW5 ic50 = 34 nM GVN C17 H16 Cl N3 c1cc(ccc1c....
3 2JDV - L20 C24 H23 N5 O Cc1c2cc(cc....
4 2VNY - M02 C10 H14 N6 c1[nH]c2c(....
5 4IE9 - PZX C11 H11 N3 O2 Cc1cc(n[nH....
6 3FJQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 2VO6 - M05 C18 H21 Cl N5 c1cc(ccc1C....
8 4UJ9 - S3N C20 H16 F3 N3 O2 c1cc(ccc1C....
9 1YDR Ki = 3 uM IQP C14 H17 N3 O2 S C[C@H]1CNC....
10 2C1A ic50 = 0.17 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
11 4UJA - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
12 2UW0 - GVK C22 H20 Cl N5 c1cc(ccc1c....
13 4DFX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 3L9L ic50 = 167 nM L9L C21 H19 F3 N4 O S c1cc(ccc1C....
15 3X2V - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3MVJ ic50 = 3200 nM XFE C11 H15 N5 Cc1c[nH]c2....
17 4HPU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
18 4C35 ic50 = 0.56 uM NU3 C14 H11 N3 O2 c1cc(c2c(c....
19 4C38 ic50 = 17.4 nM VUP C11 H12 N6 O CCn1c2cc(n....
20 3ZO4 ic50 = 149 nM QWI C20 H24 N6 c1ccc(cc1)....
21 2OJF ic50 = 15 nM 4PY C22 H20 N6 O c1c(cncc1O....
22 4XW4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 2GNF Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
24 2JDS ic50 = 27 nM L20 C24 H23 N5 O Cc1c2cc(cc....
25 3E8E - G98 C24 H29 N7 O3 CCn1c2cc(n....
26 1SVG ic50 = 2 nM I04 C27 H27 F N4 O5 COc1ccc(c(....
27 2UW3 ic50 = 80 uM GVG C10 H10 N2 Cc1c(c[nH]....
28 3L9N - L9N C19 H20 N6 S Cc1ccc(cc1....
29 2UZW Kd = 5 nM SS4 C22 H21 Br N4 O Cc1c2cc(cc....
30 3X2W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 2GNJ Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
32 2VO0 - M03 C18 H20 Cl N5 c1cc(ccc1C....
33 1L3R - AF3 Al F3 F[Al](F)F
34 4O21 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 6E99 ic50 = 1 uM J0G C23 H26 N4 O2 C[C@H](c1c....
36 1XH5 Kd = 3400 nM R68 C33 H38 F N5 O4 CC1(CCCN[C....
37 2JDT - I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
38 2ERZ Ki = 2.2 uM HFS C14 H17 N3 O3 S c1cc2c(ccn....
39 1Q8W Kd = 5.7 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
40 1STC Ki = 8 nM STU C28 H26 N4 O3 C[C@@]12[C....
41 5UZK Ki = 180 nM 504 C26 H29 N5 O2 S c1cc(cc(c1....
42 4IAZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 2UVX - GVH C7 H6 N2 c1cc2cc[nH....
44 4YXR - 0RW C8 H8 N2 Cc1c2ccccc....
45 1RDQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 4YXS - EMU C12 H11 N5 c1ccc(cc1)....
47 1Q8T Kd = 17.5 uM Y27 C14 H21 N3 O C[C@H](C1C....
48 4IAI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 2UW4 ic50 = 5.2 uM L15 C12 H15 N3 Cc1c(c[nH]....
50 2GNI Ki = 2280 nM M77 C14 H17 N3 O2 S c1cc2cnccc....
51 2UVY - GVI C13 H13 N5 CNCc1ccc(c....
52 1CDK - MYR C14 H28 O2 CCCCCCCCCC....
53 5VIB ic50 = 0.102 uM 9D1 C25 H26 N4 O S c1cc(cc(c1....
54 2C1B ic50 = 0.4 uM CQP C21 H22 Cl N3 O3 S c1cc2cnccc....
55 2UW8 ic50 = 77 uM GVQ C14 H14 Cl N c1ccc(cc1)....
56 3AMA Ki = 0.297 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
57 2GNH Ki = 149 nM H52 C16 H21 N3 O2 S Cc1cncc2c1....
58 4IB0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 1SVE ic50 = 5 nM I01 C27 H26 F N3 O6 COc1ccc(c(....
60 1XH4 Kd = 34 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
61 2VO7 ic50 = 15 nM M05 C18 H21 Cl N5 c1cc(ccc1C....
62 2UZU ic50 = 0.16 nM L20 C24 H23 N5 O Cc1c2cc(cc....
63 4AXA - RKD C17 H17 Cl N3 O c1cc(ccc1c....
64 2F7E ic50 = 1.3 nM 2EA C25 H22 N4 O c1ccc2c(c1....
65 1XH8 ic50 = 1700 nM R55 C33 H39 N5 O4 CC1(CCN(CC....
66 3DNE - LL1 C12 H9 N3 c1ccc2c(c1....
67 4DG0 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 4C34 - STU C28 H26 N4 O3 C[C@@]12[C....
69 4IAC - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70 2UZT ic50 = 14 nM SS3 C22 H22 N4 O Cc1c2cc(cc....
71 1JBP - OCT C8 H18 CCCCCCCC
72 1ATP Kd = 60 nM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
73 3OW3 ic50 = 742 nM SMY C22 H26 N6 O S C[C@H]1c2c....
74 4IB3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 3ZO3 - QNI C14 H20 N6 c1[nH]c2c(....
76 4C37 ic50 = 19.7 nM Z21 C10 H9 Br N6 O CCn1c2cc(n....
77 3E8C - G96 C24 H27 N7 O3 CCn1c2cc(n....
78 1Q8U Kd = 1.1 uM H52 C16 H21 N3 O2 S Cc1cncc2c1....
79 4Z83 - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
80 1YDT Ki = 48 nM IQB C20 H20 Br N3 O2 S c1cc2cnccc....
81 3L9M - L9M C20 H22 N6 S Cc1ccc(cc1....
82 3AMB Ki = 0.66 uM VX6 C23 H28 N8 O S Cc1cc([nH]....
83 3DND - LL2 C10 H10 N2 S c1ccc(cc1)....
84 4IAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
85 2UW6 ic50 = 0.28 uM GVO C17 H16 Cl N3 c1cc(ccc1c....
86 1XH7 Kd = 150 nM R96 C33 H39 N5 O4 CC1(CCCN(C....
87 3X2U - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
88 1XHA - R68 C33 H38 F N5 O4 CC1(CCCN[C....
89 4IAF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 4IAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3ZO1 ic50 = 1 uM SIJ C14 H20 N6 c1[nH]c2c(....
92 4HPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
93 4UJ1 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
94 2OH0 ic50 = 18 nM 2PY C23 H21 N5 O c1cc2c(cc1....
95 4WB5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
96 2F7X ic50 = 14 nM 4EA C23 H22 N4 O c1ccc2c(c1....
97 2UVZ - GVJ C18 H15 N5 c1ccc(cc1)....
98 3NX8 - IPH C6 H6 O c1ccc(cc1)....
99 2UW7 ic50 = 18 nM GVP C20 H20 Cl N3 c1cc(ccc1c....
100 4Z84 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
101 1XH6 Kd = 48 nM R94 C31 H35 N5 O4 c1cc(ccc1C....
102 2VNW - M01 C11 H16 N6 c1[nH]c2c(....
103 1FMO Ki = 2.3 nM ADN C10 H13 N5 O4 c1nc(c2c(n....
104 2UZV ic50 > 3 uM SS5 C29 H34 N4 O2 Cc1c2cc(cc....
105 4UJ2 - NVV C19 H16 I N3 O2 c1cc(cc(c1....
106 4IB1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
107 2QUR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
108 4XW6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
109 5VI9 - 9D4 C19 H14 F N3 S c1cc(cc(c1....
110 1XH9 Kd = 17 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
111 2GU8 ic50 = 0.1 nM 796 C19 H19 Cl2 N5 O S CNc1nccc(n....
112 2VO3 - M04 C19 H22 Cl N5 c1cc(ccc1C....
113 4WB8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3ZO2 ic50 = 80 nM 15I C14 H20 N6 c1[nH]c2c(....
115 1SVH ic50 = 360 nM I08 C28 H28 F N3 O4 COc1ccc(c(....
116 1YDS Ki = 1.2 uM IQS C12 H15 N3 O2 S CNCCNS(=O)....
117 4IAY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
118 4C36 ic50 = 19.8 nM ZO9 C13 H13 N5 O c1ccc2c(c1....
119 4UJB - 8BQ C19 H16 F N3 O2 c1cc(cc(c1....
120 5VHB - 9CY C21 H20 N2 O2 c1ccc(cc1)....
121 4WB7 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (121)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4XW5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2UW5 ic50 = 34 nM GVN C17 H16 Cl N3 c1cc(ccc1c....
3 2JDV - L20 C24 H23 N5 O Cc1c2cc(cc....
4 2VNY - M02 C10 H14 N6 c1[nH]c2c(....
5 4IE9 - PZX C11 H11 N3 O2 Cc1cc(n[nH....
6 3FJQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 2VO6 - M05 C18 H21 Cl N5 c1cc(ccc1C....
8 4UJ9 - S3N C20 H16 F3 N3 O2 c1cc(ccc1C....
9 1YDR Ki = 3 uM IQP C14 H17 N3 O2 S C[C@H]1CNC....
10 2C1A ic50 = 0.17 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
11 4UJA - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
12 2UW0 - GVK C22 H20 Cl N5 c1cc(ccc1c....
13 4DFX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 3L9L ic50 = 167 nM L9L C21 H19 F3 N4 O S c1cc(ccc1C....
15 3X2V - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3MVJ ic50 = 3200 nM XFE C11 H15 N5 Cc1c[nH]c2....
17 4HPU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
18 4C35 ic50 = 0.56 uM NU3 C14 H11 N3 O2 c1cc(c2c(c....
19 4C38 ic50 = 17.4 nM VUP C11 H12 N6 O CCn1c2cc(n....
20 3ZO4 ic50 = 149 nM QWI C20 H24 N6 c1ccc(cc1)....
21 2OJF ic50 = 15 nM 4PY C22 H20 N6 O c1c(cncc1O....
22 4XW4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 2GNF Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
24 2JDS ic50 = 27 nM L20 C24 H23 N5 O Cc1c2cc(cc....
25 3E8E - G98 C24 H29 N7 O3 CCn1c2cc(n....
26 1SVG ic50 = 2 nM I04 C27 H27 F N4 O5 COc1ccc(c(....
27 2UW3 ic50 = 80 uM GVG C10 H10 N2 Cc1c(c[nH]....
28 3L9N - L9N C19 H20 N6 S Cc1ccc(cc1....
29 2UZW Kd = 5 nM SS4 C22 H21 Br N4 O Cc1c2cc(cc....
30 3X2W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 2GNJ Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
32 2VO0 - M03 C18 H20 Cl N5 c1cc(ccc1C....
33 1L3R - AF3 Al F3 F[Al](F)F
34 4O21 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 6E99 ic50 = 1 uM J0G C23 H26 N4 O2 C[C@H](c1c....
36 1XH5 Kd = 3400 nM R68 C33 H38 F N5 O4 CC1(CCCN[C....
37 2JDT - I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
38 2ERZ Ki = 2.2 uM HFS C14 H17 N3 O3 S c1cc2c(ccn....
39 1Q8W Kd = 5.7 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
40 1STC Ki = 8 nM STU C28 H26 N4 O3 C[C@@]12[C....
41 5UZK Ki = 180 nM 504 C26 H29 N5 O2 S c1cc(cc(c1....
42 4IAZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 2UVX - GVH C7 H6 N2 c1cc2cc[nH....
44 4YXR - 0RW C8 H8 N2 Cc1c2ccccc....
45 1RDQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 4YXS - EMU C12 H11 N5 c1ccc(cc1)....
47 1Q8T Kd = 17.5 uM Y27 C14 H21 N3 O C[C@H](C1C....
48 4IAI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 2UW4 ic50 = 5.2 uM L15 C12 H15 N3 Cc1c(c[nH]....
50 2GNI Ki = 2280 nM M77 C14 H17 N3 O2 S c1cc2cnccc....
51 2UVY - GVI C13 H13 N5 CNCc1ccc(c....
52 1CDK - MYR C14 H28 O2 CCCCCCCCCC....
53 5VIB ic50 = 0.102 uM 9D1 C25 H26 N4 O S c1cc(cc(c1....
54 2C1B ic50 = 0.4 uM CQP C21 H22 Cl N3 O3 S c1cc2cnccc....
55 2UW8 ic50 = 77 uM GVQ C14 H14 Cl N c1ccc(cc1)....
56 3AMA Ki = 0.297 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
57 2GNH Ki = 149 nM H52 C16 H21 N3 O2 S Cc1cncc2c1....
58 4IB0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 1SVE ic50 = 5 nM I01 C27 H26 F N3 O6 COc1ccc(c(....
60 1XH4 Kd = 34 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
61 2VO7 ic50 = 15 nM M05 C18 H21 Cl N5 c1cc(ccc1C....
62 2UZU ic50 = 0.16 nM L20 C24 H23 N5 O Cc1c2cc(cc....
63 4AXA - RKD C17 H17 Cl N3 O c1cc(ccc1c....
64 2F7E ic50 = 1.3 nM 2EA C25 H22 N4 O c1ccc2c(c1....
65 1XH8 ic50 = 1700 nM R55 C33 H39 N5 O4 CC1(CCN(CC....
66 3DNE - LL1 C12 H9 N3 c1ccc2c(c1....
67 4DG0 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 4C34 - STU C28 H26 N4 O3 C[C@@]12[C....
69 4IAC - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70 2UZT ic50 = 14 nM SS3 C22 H22 N4 O Cc1c2cc(cc....
71 1JBP - OCT C8 H18 CCCCCCCC
72 1ATP Kd = 60 nM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
73 3OW3 ic50 = 742 nM SMY C22 H26 N6 O S C[C@H]1c2c....
74 4IB3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 3ZO3 - QNI C14 H20 N6 c1[nH]c2c(....
76 4C37 ic50 = 19.7 nM Z21 C10 H9 Br N6 O CCn1c2cc(n....
77 3E8C - G96 C24 H27 N7 O3 CCn1c2cc(n....
78 1Q8U Kd = 1.1 uM H52 C16 H21 N3 O2 S Cc1cncc2c1....
79 4Z83 - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
80 1YDT Ki = 48 nM IQB C20 H20 Br N3 O2 S c1cc2cnccc....
81 3L9M - L9M C20 H22 N6 S Cc1ccc(cc1....
82 3AMB Ki = 0.66 uM VX6 C23 H28 N8 O S Cc1cc([nH]....
83 3DND - LL2 C10 H10 N2 S c1ccc(cc1)....
84 4IAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
85 2UW6 ic50 = 0.28 uM GVO C17 H16 Cl N3 c1cc(ccc1c....
86 1XH7 Kd = 150 nM R96 C33 H39 N5 O4 CC1(CCCN(C....
87 3X2U - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
88 1XHA - R68 C33 H38 F N5 O4 CC1(CCCN[C....
89 4IAF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 4IAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3ZO1 ic50 = 1 uM SIJ C14 H20 N6 c1[nH]c2c(....
92 4HPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
93 4UJ1 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
94 2OH0 ic50 = 18 nM 2PY C23 H21 N5 O c1cc2c(cc1....
95 4WB5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
96 2F7X ic50 = 14 nM 4EA C23 H22 N4 O c1ccc2c(c1....
97 2UVZ - GVJ C18 H15 N5 c1ccc(cc1)....
98 3NX8 - IPH C6 H6 O c1ccc(cc1)....
99 2UW7 ic50 = 18 nM GVP C20 H20 Cl N3 c1cc(ccc1c....
100 4Z84 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
101 1XH6 Kd = 48 nM R94 C31 H35 N5 O4 c1cc(ccc1C....
102 2VNW - M01 C11 H16 N6 c1[nH]c2c(....
103 1FMO Ki = 2.3 nM ADN C10 H13 N5 O4 c1nc(c2c(n....
104 2UZV ic50 > 3 uM SS5 C29 H34 N4 O2 Cc1c2cc(cc....
105 4UJ2 - NVV C19 H16 I N3 O2 c1cc(cc(c1....
106 4IB1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
107 2QUR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
108 4XW6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
109 5VI9 - 9D4 C19 H14 F N3 S c1cc(cc(c1....
110 1XH9 Kd = 17 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
111 2GU8 ic50 = 0.1 nM 796 C19 H19 Cl2 N5 O S CNc1nccc(n....
112 2VO3 - M04 C19 H22 Cl N5 c1cc(ccc1C....
113 4WB8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3ZO2 ic50 = 80 nM 15I C14 H20 N6 c1[nH]c2c(....
115 1SVH ic50 = 360 nM I08 C28 H28 F N3 O4 COc1ccc(c(....
116 1YDS Ki = 1.2 uM IQS C12 H15 N3 O2 S CNCCNS(=O)....
117 4IAY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
118 4C36 ic50 = 19.8 nM ZO9 C13 H13 N5 O c1ccc2c(c1....
119 4UJB - 8BQ C19 H16 F N3 O2 c1cc(cc(c1....
120 5VHB - 9CY C21 H20 N2 O2 c1ccc(cc1)....
121 4WB7 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ANP; Similar ligands found: 373
No: Ligand ECFP6 Tc MDL keys Tc
1 ANP 1 1
2 A2D 0.810811 0.945205
3 B4P 0.802632 0.945205
4 AP5 0.802632 0.945205
5 ADP 0.802632 0.972222
6 BA3 0.789474 0.945205
7 AU1 0.782051 1
8 HEJ 0.772152 0.972222
9 ATP 0.772152 0.972222
10 AT4 0.769231 0.933333
11 AN2 0.769231 0.986111
12 5FA 0.7625 0.972222
13 AQP 0.7625 0.972222
14 M33 0.759494 0.932432
15 MAP 0.752941 0.972973
16 ACP 0.75 0.945946
17 AR6 0.740741 0.945205
18 APR 0.740741 0.945205
19 ACQ 0.73494 0.945946
20 AD9 0.731707 0.945946
21 SAP 0.731707 0.921053
22 AGS 0.731707 0.921053
23 A 0.723684 0.944444
24 AMP 0.723684 0.944444
25 ATF 0.717647 0.933333
26 ADX 0.716049 0.851852
27 CA0 0.716049 0.92
28 6YZ 0.709302 0.945946
29 50T 0.707317 0.932432
30 PRX 0.698795 0.87013
31 ABM 0.696203 0.893333
32 AP2 0.679012 0.933333
33 A12 0.679012 0.933333
34 APC 0.678571 0.933333
35 T99 0.674419 0.933333
36 TAT 0.674419 0.933333
37 A22 0.674157 0.958904
38 SRA 0.670886 0.894737
39 SRP 0.670455 0.883117
40 5AL 0.666667 0.906667
41 A1R 0.659341 0.884615
42 ADQ 0.659341 0.92
43 A3R 0.659341 0.884615
44 3OD 0.648936 0.92
45 BIS 0.648936 0.909091
46 5SV 0.648352 0.82716
47 9X8 0.645161 0.896104
48 OAD 0.645161 0.92
49 25L 0.642105 0.958904
50 AMO 0.641304 0.907895
51 G5P 0.636364 0.897436
52 DLL 0.634409 0.906667
53 AHX 0.634409 0.897436
54 00A 0.634409 0.860759
55 ADV 0.632184 0.907895
56 RBY 0.632184 0.907895
57 ADP PO3 0.632184 0.917808
58 NB8 0.631579 0.897436
59 25A 0.630435 0.945205
60 OOB 0.630435 0.906667
61 8QN 0.630435 0.906667
62 G3A 0.626263 0.897436
63 4AD 0.623656 0.896104
64 PAJ 0.623656 0.8625
65 LAD 0.621053 0.839506
66 TXA 0.614583 0.907895
67 1ZZ 0.614583 0.819277
68 ME8 0.614583 0.819277
69 GTA 0.613861 0.864198
70 9ZD 0.612903 0.909091
71 9ZA 0.612903 0.909091
72 3UK 0.610526 0.894737
73 SON 0.604651 0.907895
74 ADP ALF 0.604396 0.848101
75 ALF ADP 0.604396 0.848101
76 PR8 0.604167 0.829268
77 B5V 0.604167 0.883117
78 WAQ 0.604167 0.860759
79 4UV 0.6 0.871795
80 GAP 0.6 0.87013
81 PTJ 0.597938 0.873418
82 FYA 0.597938 0.881579
83 VO4 ADP 0.597826 0.906667
84 ADP VO4 0.597826 0.906667
85 LMS 0.597561 0.829268
86 UP5 0.596154 0.896104
87 FA5 0.59596 0.883117
88 YAP 0.59596 0.871795
89 PAP 0.595506 0.958333
90 A4P 0.59434 0.823529
91 XAH 0.59 0.841463
92 4UU 0.588235 0.871795
93 AFH 0.588235 0.8625
94 9SN 0.585859 0.85
95 2A5 0.58427 0.894737
96 T5A 0.583333 0.821429
97 DQV 0.582524 0.932432
98 NAI 0.580952 0.884615
99 B5M 0.58 0.871795
100 B5Y 0.58 0.871795
101 ITT 0.579545 0.917808
102 ATR 0.577778 0.944444
103 OMR 0.575472 0.831325
104 5AS 0.574713 0.781609
105 YLP 0.571429 0.8
106 48N 0.571429 0.873418
107 AP0 0.570093 0.873418
108 4TC 0.570093 0.873418
109 7D3 0.569767 0.881579
110 ADJ 0.568807 0.831325
111 GNP 0.568421 0.922078
112 9GM 0.568421 0.922078
113 DAL AMP 0.568421 0.881579
114 6V0 0.566038 0.873418
115 TXD 0.566038 0.884615
116 DND 0.566038 0.907895
117 NAX 0.566038 0.851852
118 4UW 0.566038 0.839506
119 NXX 0.566038 0.907895
120 XYA 0.565789 0.821918
121 RAB 0.565789 0.821918
122 ADN 0.565789 0.821918
123 AOC 0.564706 0.8
124 7D4 0.561798 0.881579
125 ADP BMA 0.561224 0.894737
126 TXE 0.560748 0.884615
127 TYM 0.560748 0.883117
128 GA7 0.557692 0.883117
129 YLC 0.555556 0.819277
130 YLB 0.555556 0.8
131 139 0.554545 0.851852
132 5N5 0.551282 0.797297
133 JB6 0.55 0.860759
134 LAQ 0.54717 0.819277
135 F2R 0.544643 0.843373
136 MYR AMP 0.544554 0.797619
137 5CD 0.544304 0.783784
138 A4D 0.544304 0.797297
139 80F 0.54386 0.821429
140 7MD 0.542857 0.864198
141 6AD 0.542553 0.886076
142 A2R 0.541667 0.958904
143 UPA 0.541284 0.884615
144 YLA 0.540541 0.8
145 A A 0.54 0.918919
146 BTX 0.539823 0.821429
147 COD 0.539823 0.793103
148 HFD 0.537634 0.921053
149 G5A 0.537634 0.781609
150 3DH 0.535714 0.753247
151 AYB 0.535714 0.790698
152 CNA 0.535714 0.907895
153 BT5 0.535088 0.811765
154 ATP A A A 0.533981 0.905405
155 IOT 0.531532 0.811765
156 MTA 0.53012 0.753247
157 3AM 0.529412 0.90411
158 A3P 0.52809 0.944444
159 PPS 0.526316 0.851852
160 NAD 0.526316 0.906667
161 EP4 0.52439 0.734177
162 7D5 0.52381 0.855263
163 AMP DBH 0.52381 0.87013
164 J7C 0.522727 0.75
165 A5A 0.520833 0.809524
166 EAD 0.520661 0.851852
167 TSB 0.520408 0.821429
168 AHZ 0.518519 0.797619
169 DTA 0.518072 0.766234
170 M2T 0.518072 0.716049
171 A3D 0.517241 0.894737
172 6RE 0.517241 0.740741
173 YLY 0.516949 0.790698
174 SSA 0.515464 0.802326
175 NA7 0.514852 0.933333
176 ARG AMP 0.514019 0.809524
177 AR6 AR6 0.514019 0.893333
178 7MC 0.513514 0.843373
179 A2P 0.511111 0.930556
180 52H 0.510204 0.781609
181 VMS 0.510204 0.790698
182 54H 0.510204 0.790698
183 TYR AMP 0.509434 0.848101
184 TAD 0.509259 0.8625
185 NAQ 0.508333 0.85
186 A3N 0.505618 0.766234
187 AV2 0.505155 0.893333
188 53H 0.50505 0.781609
189 5CA 0.50505 0.802326
190 8X1 0.50505 0.755556
191 ARU 0.504951 0.839506
192 ZID 0.504132 0.894737
193 P1H 0.504 0.831325
194 NAE 0.5 0.871795
195 3AT 0.5 0.945205
196 AVV 0.5 0.873418
197 P5A 0.495146 0.747253
198 NSS 0.49505 0.802326
199 LSS 0.49505 0.764045
200 DSZ 0.49505 0.802326
201 N0B 0.491803 0.8
202 AF3 ADP 3PG 0.491071 0.817073
203 NVA LMS 0.490196 0.755556
204 DAT 0.489362 0.881579
205 IMO 0.488889 0.90411
206 ZAS 0.488636 0.792208
207 FDA 0.488372 0.813953
208 NAJ PZO 0.487395 0.85
209 4TA 0.487179 0.788235
210 LPA AMP 0.486486 0.797619
211 LEU LMS 0.485437 0.755556
212 DTP 0.484536 0.881579
213 V3L 0.484536 0.945205
214 S4M 0.483516 0.651685
215 GJV 0.483516 0.731707
216 DZD 0.483051 0.8625
217 2AM 0.482759 0.917808
218 5AD 0.481013 0.726027
219 GSU 0.480769 0.781609
220 KAA 0.480769 0.755556
221 NDE 0.480315 0.907895
222 M24 0.479339 0.851852
223 MAO 0.478261 0.761905
224 NEC 0.477778 0.727273
225 DSH 0.477778 0.707317
226 FAS 0.477273 0.831325
227 FAD 0.477273 0.831325
228 RGT 0.476636 0.933333
229 9K8 0.47619 0.698925
230 G A A A 0.474576 0.85
231 0WD 0.474576 0.897436
232 FNK 0.474074 0.786517
233 5X8 0.473684 0.74359
234 6FA 0.473282 0.821429
235 NDC 0.472868 0.85
236 FB0 0.472868 0.786517
237 YSA 0.472222 0.781609
238 7DD 0.468085 0.958333
239 OVE 0.466667 0.881579
240 MHZ 0.463158 0.701149
241 8PZ 0.462963 0.802326
242 A G 0.462185 0.860759
243 AMP NAD 0.462185 0.881579
244 A3G 0.461538 0.779221
245 NAJ PYZ 0.459677 0.809524
246 6C6 0.459184 0.858974
247 SFG 0.458333 0.730769
248 U A G G 0.458333 0.860759
249 7D7 0.45679 0.723684
250 128 0.45614 0.8
251 SFD 0.455224 0.736842
252 6IA 0.454545 0.817073
253 DDS 0.454545 0.855263
254 GDP 0.454545 0.896104
255 ODP 0.453782 0.886076
256 NJP 0.453782 0.921053
257 7DT 0.453608 0.958333
258 A7D 0.452632 0.75641
259 Z5A 0.452381 0.802326
260 WSA 0.452174 0.790698
261 U A 0.45082 0.884615
262 7C5 0.45045 0.797468
263 FAY 0.449275 0.841463
264 NDP 0.449153 0.897436
265 SA8 0.44898 0.690476
266 A5D 0.44898 0.766234
267 71V 0.446809 0.884615
268 GGZ 0.446602 0.804878
269 RFL 0.446043 0.802326
270 2SA 0.445545 0.907895
271 SAI 0.444444 0.716049
272 GP3 0.444444 0.897436
273 SAH 0.444444 0.725
274 PO4 PO4 A A A A PO4 0.443396 0.878378
275 A A A 0.443396 0.881579
276 4YB 0.442478 0.764045
277 SMM 0.441176 0.670455
278 S7M 0.441176 0.674419
279 GTP 0.441176 0.896104
280 Y3J 0.440476 0.706667
281 SAM 0.44 0.674419
282 649 0.439655 0.747253
283 12D 0.438596 0.809524
284 A3S 0.4375 0.789474
285 NPW 0.436975 0.864198
286 GCP 0.436893 0.873418
287 AAT 0.435644 0.690476
288 GNH 0.435644 0.909091
289 EEM 0.435644 0.674419
290 ETB 0.435484 0.813953
291 DCA 0.435484 0.804598
292 N6P 0.433962 0.890411
293 NZQ 0.433333 0.886076
294 TXP 0.433333 0.897436
295 PGS 0.43299 0.860759
296 APU 0.432203 0.871795
297 PUA 0.432 0.8625
298 62F 0.431655 0.841463
299 F2N 0.431507 0.795455
300 DA 0.430108 0.855263
301 D5M 0.430108 0.855263
302 J7V 0.429688 0.813953
303 NIA 0.428571 0.848101
304 COA 0.428571 0.804598
305 6K6 0.428571 0.905405
306 A3T 0.428571 0.8
307 0T1 0.428571 0.804598
308 P5F 0.427586 0.804598
309 AAM 0.425532 0.944444
310 0UM 0.424528 0.682353
311 8Q2 0.423729 0.775281
312 G1R 0.423077 0.884615
313 AMZ 0.422222 0.891892
314 C2R 0.422222 0.88
315 A U 0.420168 0.848101
316 IDP 0.42 0.894737
317 GSP 0.419048 0.851852
318 30N 0.418605 0.736842
319 CAO 0.418605 0.777778
320 DG1 0.418605 0.897436
321 1DG 0.418605 0.897436
322 COS 0.418605 0.786517
323 AMX 0.418605 0.813953
324 TM1 0.418182 0.797619
325 A6D 0.416667 0.746988
326 K15 0.416667 0.666667
327 V1N 0.415929 0.893333
328 CMX 0.415385 0.804598
329 SCO 0.415385 0.804598
330 GEK 0.415094 0.719512
331 XNP 0.414634 0.851852
332 NHD 0.414634 0.881579
333 9JJ 0.413793 0.841463
334 AIR 0.413793 0.876712
335 COK 0.413534 0.786517
336 G2R 0.412844 0.8625
337 ACO 0.412214 0.777778
338 FAM 0.412214 0.786517
339 FCX 0.412214 0.777778
340 NAP 0.410853 0.92
341 FA9 0.409396 0.843373
342 SXZ 0.409091 0.694118
343 HAX 0.409091 0.806818
344 TAP 0.407692 0.884615
345 2MC 0.407407 0.752688
346 62X 0.407407 0.651685
347 GKE 0.40708 0.8625
348 GDC 0.40708 0.8625
349 GDD 0.40708 0.8625
350 3KK 0.406015 0.786517
351 FYN 0.406015 0.804598
352 NVA 2AD 0.405941 0.740741
353 NA0 0.40458 0.907895
354 101 0.404255 0.855263
355 G 0.40404 0.883117
356 5GP 0.40404 0.883117
357 HDV 0.403846 0.87013
358 MGP 0.403846 0.8625
359 OXK 0.402985 0.786517
360 MCD 0.402985 0.786517
361 CA6 0.402985 0.714286
362 SOP 0.402985 0.786517
363 3AD 0.402299 0.783784
364 S8M 0.401869 0.78481
365 YE1 0.40146 0.795455
366 NMX 0.4 0.782609
367 7RP 0.4 0.902778
368 2VA 0.4 0.779221
369 1VU 0.4 0.777778
370 CO6 0.4 0.786517
371 CMC 0.4 0.786517
372 6G0 0.4 0.8625
373 GMV 0.4 0.873418
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GU8; Ligand: 796; Similar sites found with APoc: 41
This union binding pocket(no: 1) in the query (biounit: 2gu8.bio1) has 136 residues
No: Leader PDB Ligand Sequence Similarity
1 1U5R ATP 28.4866
2 5BVE 4VG 29.3769
3 4H3P ANP 29.6736
4 6FYL 3NG 30
5 5QIN J2V 30.3797
6 6F3G CJN 30.8475
7 4UX9 ANP 30.8605
8 5Y86 HRM 31.1573
9 2B9H ADP 31.1573
10 4E1Z 0MX 31.2715
11 5YF9 NIO 31.5634
12 6FYV 3NG 31.7507
13 5X8I SQZ 32.0475
14 4AU8 Z3R 34.7973
15 4YMJ 4EJ 35.5263
16 1UNH IXM 35.6164
17 5MJA 7O3 35.7377
18 4NM5 ADP 35.905
19 3GGF GVD 36.2126
20 4X7Q 3YR 36.2179
21 4CFU 2WC 36.6337
22 4BCQ TJF 36.8771
23 5UPK ANP 38.2789
24 4BHN BH9 38.6228
25 3DLS ADP 38.8724
26 1V0O INR 38.8889
27 3KN5 ANP 40
28 3CY2 MB9 40.1274
29 2YAB AMP 41.8398
30 3SRV S19 41.8773
31 2V7O DRN 41.9643
32 3C0G 3AM 42.73
33 1BYG STU 42.8058
34 5XVG 8FX 44.0273
35 3M2W L8I 44.1472
36 2VZ6 FEF 44.7284
37 2VN9 GVD 47.1761
38 2YAK OSV 47.3684
39 4FG8 ATP 47.9365
40 2ZV2 609 47.9866
41 5JZJ AN2 48.8215
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