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Receptor
PDB id Resolution Class Description Source Keywords
2WTJ 2.1 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR HOMO SAPIENS TRANSFERASE KINASE CELL CYCLE LI-FRAUMENI SYNDROME
Ref.: IDENTIFICATION AND CHARACTERISATION OF 2-AMINOPYRIDINE INHIBITORS OF CHECKPOINT KINASE 2 BIOORG.MED.CHEM. V. 18 707 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1516;
A:1517;
A:1518;
A:1519;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NO3 A:1514;
A:1515;
Invalid;
Invalid;
none;
none;
submit data
62.005 N O3 [N+](...
WTJ A:1513;
Valid;
none;
ic50 = 0.7 uM
348.42 C16 H20 N4 O3 S CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XK9 2.35 Å EC: 2.7.11.1 STRUCTURAL ANALYSIS OF CHECKPOINT KINASE 2 (CHK2) IN COMPLEX INHIBITOR PV1533 HOMO SAPIENS STRUCTURE-BASED DRUG DESIGN TRANSFERASE
Ref.: STRUCTURAL CHARACTERIZATION OF INHIBITOR COMPLEXES CHECKPOINT KINASE 2 (CHK2), A DRUG TARGET FOR CANCE THERAPY. J.STRUCT.BIOL. V. 176 292 2011
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 2YCQ ic50 = 0.14 nM UPX C20 H17 N7 O3 C/C(=NNc1[....
2 2W7X ic50 = 138 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
3 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
4 2YCF ic50 = 0.7 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
5 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
6 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
7 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
8 4BDB ic50 = 85.6 uM ODO C8 H9 N O3 C/C(=NO)/c....
9 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
10 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
11 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
12 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
13 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
14 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
15 2XBJ ic50 = 0.86 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
16 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
17 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
18 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 2YCQ ic50 = 0.14 nM UPX C20 H17 N7 O3 C/C(=NNc1[....
2 2W7X ic50 = 138 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
3 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
4 2YCF ic50 = 0.7 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
5 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
6 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
7 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
8 4BDB ic50 = 85.6 uM ODO C8 H9 N O3 C/C(=NO)/c....
9 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
10 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
11 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
12 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
13 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
14 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
15 2XBJ ic50 = 0.86 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
16 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
17 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
18 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (199)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 2YM8 ic50 = 0.013 uM YM8 C19 H19 Cl N6 O C[C@H](CN(....
2 5OPU ic50 = 0.1237 uM A3K C15 H12 N4 Cc1cccc(c1....
3 5OP4 ic50 = 0.4476 uM A0T C19 H21 F4 N5 O3 CCNc1c(cnc....
4 2CGW ic50 = 17.3 uM 3C3 C9 H15 N9 O2 CCCn1c(nc(....
5 3F9N ic50 = 1.3 uM 38M C29 H35 Cl N4 O2 S CCCC[C@@H]....
6 4JIK ic50 = 0.039 uM 1KO C18 H19 Cl N6 O c1cc(ccc1c....
7 4QYH ic50 = 0.0013 uM 3DX C22 H20 N6 CN1CCN(CC1....
8 2BRB Ki = 13.7 uM PFQ C20 H17 N3 O2 c1ccc(cc1)....
9 3PA3 ic50 = 1 nM C70 C18 H18 Cl N5 O S c1cc(ccc1c....
10 5OQ6 ic50 = 0.0828 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
11 6FCF ic50 = 0.006 uM D58 C20 H22 N4 O S C[C@@H]1[C....
12 2YER ic50 = 0.02 uM TQ1 C15 H12 N4 O2 c1cc([nH]c....
13 2E9O ic50 = 20 nM A58 C25 H27 N3 O2 CC1CCC(CC1....
14 5OPB ic50 = 0.0577 uM A1N C21 H25 N5 O2 C[C@@H]1CN....
15 2WMQ - ZYQ C9 H11 N3 O2 S CC(=O)Nc1n....
16 2BRO ic50 = 1.4 uM DF2 C21 H20 N4 O2 c1ccc(cc1)....
17 2QHN ic50 = 980 nM 582 C13 H13 N3 O CCN1c2cccc....
18 4RVM ic50 = 1 nM 3X7 C23 H21 N5 c1cc(ccc1C....
19 5DLS ic50 = 4.4 nM 5CV C31 H34 N6 O3 CC(C)(CN(C....
20 3TKI ic50 = 0.05 nM S25 C20 H23 N7 O2 S c1cnc(cc1N....
21 2YM5 ic50 = 0.43 uM YM5 C18 H21 N5 O2 c1cc(cc(c1....
22 4HYH ic50 = 1 nM 1AM C22 H22 N6 O3 S COc1ccc2c(....
23 5OPV ic50 = 0.1203 uM A3H C19 H16 N6 Cc1cccc(c1....
24 5OOT ic50 = 0.0681 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
25 1NVS Ki = 15 nM UCM C24 H15 N3 O3 c1ccc2c(c1....
26 2YDK ic50 = 0.007 uM YDK C17 H20 N4 O2 S c1ccc(cc1)....
27 3OT3 ic50 = 0.005 uM 22K C16 H20 Br N7 Cn1cc(cn1)....
28 2HXQ ic50 = 144 nM 373 C24 H26 N4 O c1ccc2c(c1....
29 2QHM ic50 = 660 nM 7CS C16 H19 N3 O2 CN1[C@H]2C....
30 2BRH ic50 = 22 uM DFW C20 H15 N3 O3 c1ccc(cc1)....
31 2R0U ic50 = 1 nM M54 C25 H22 N4 O2 c1cc(cc(c1....
32 1NVR Ki = 7.8 nM STU C28 H26 N4 O3 C[C@@]12[C....
33 3OT8 ic50 = 0.009 uM MI5 C19 H22 N8 S Cc1cc(sn1)....
34 2YM4 ic50 = 1.5 uM 4YM C21 H22 N6 O3 CCOC(=O)c1....
35 4HYI ic50 = 2 nM 1AO C21 H20 N6 O S c1ccc2c(c1....
36 4RVL ic50 = 41.7 nM 3XL C17 H10 N4 O c1ccc(c(c1....
37 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
38 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
39 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
40 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
41 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
42 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
43 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
44 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
45 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
46 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
47 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
48 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
49 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
50 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
51 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
52 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
53 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
54 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
55 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
56 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
57 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
58 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
59 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
60 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
61 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
62 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
63 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
64 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
65 4O0X Ki = 0.068 uM 2OQ C19 H20 N6 O Cc1nc2ccc(....
66 4O0Y Ki = 0.06 uM 2OO C17 H19 N7 O CCNc1nc2cc....
67 5LI9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
68 3A8W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
69 2F2U - M77 C14 H17 N3 O2 S c1cc2cnccc....
70 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
71 5OYF - B4Q C25 H27 N3 CCc1ccccc1....
72 5H8G ic50 < 0.003 uM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
73 5OS7 - A8Q C16 H19 Cl N CC(C)c1ccc....
74 5OTZ Kd = 6.5 uM AUT C15 H15 Cl2 N CCc1ccccc1....
75 5OUM - AVK C18 H18 Cl N3 c1ccc(cc1)....
76 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
77 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
78 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
79 3BWJ ic50 = 2.6 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
80 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
81 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
82 1SZM ic50 = 6.35 uM BI4 C27 H26 N4 O2 C[N@]1CCC[....
83 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
84 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
85 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
86 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
87 5ORY ic50 = 407 uM AY4 C9 H6 F2 N2 O c1c[nH]nc1....
88 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
89 5ORV Kd = 1297 uM A65 C6 H9 N O S3 CSc1c(c(sn....
90 5OS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
92 5OSF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
93 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
94 6CPF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
95 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
96 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
97 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
98 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
99 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
100 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
101 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
102 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
103 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
104 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
105 2HY0 ic50 = 0.65 nM 306 C26 H25 N5 O c1cc2c(cc1....
106 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
107 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
108 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
109 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
110 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
111 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
112 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
113 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
115 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
116 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
117 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
118 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
119 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
120 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
121 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
122 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
123 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
124 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
125 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
126 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
127 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
128 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
129 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
130 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
131 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
132 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
133 2R5T - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
134 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
135 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
136 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
137 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
138 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
139 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
140 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
141 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
142 4QMM ic50 = 0.46 uM 35R C19 H23 N7 O2 c1cc2c(cc1....
143 4QMU ic50 = 1.3 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
144 4W8E - 3JB C20 H17 N7 O2 Cc1nc(no1)....
145 4QMZ ic50 = 0.21 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
146 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
147 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
148 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
149 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
150 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
151 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
152 1U5R - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
153 2W7X ic50 = 138 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
154 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
155 2YCF ic50 = 0.7 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
156 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
157 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
158 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
159 4BDB ic50 = 85.6 uM ODO C8 H9 N O3 C/C(=NO)/c....
160 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
161 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
162 6CCY ic50 = 0.003 uM EX4 C29 H33 F4 N7 O C[C@@H]1CC....
163 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
164 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
165 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
166 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
167 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
168 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
169 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
170 5DH3 ic50 = 38.1 nM 5BS C17 H16 N6 O3 S2 CN1c2ccsc2....
171 5OTF - AQ5 C20 H24 N6 c1cnc2c(c1....
172 3TKU ic50 = 1.92 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
173 3V8S ic50 = 0.65 uM 0HD C16 H16 N4 O c1ccc(cc1)....
174 4OTH ic50 = 9 nM DRN C25 H23 N5 O2 S [H]/N=C(/N....
175 5OOI - 9YE C23 H25 N O3 CC(C)n1c2c....
176 6CQF ic50 = 0.0045 uM F97 C21 H26 F2 N8 CC(C)n1c2c....
177 3A62 - STU C28 H26 N4 O3 C[C@@]12[C....
178 3WF9 ic50 = 567 nM FS7 C24 H25 N3 O5 S C[C@H]1CCc....
179 3WF8 ic50 = 232 nM F76 C23 H23 N3 O5 S c1ccc2c(c1....
180 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
181 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
182 3WF5 ic50 = 81 nM FZ8 C17 H17 N7 c1ccc2c(c1....
183 3FY0 ic50 = 1090 nM DW1 C23 H13 N3 O4 Ru C1=CC(C=C1....
184 4EQU - G6I C30 H24 F3 N7 O2 Cc1ccc(cc1....
185 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
186 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
187 4OBP ic50 = 0.017 uM 2QU C12 H8 F N5 c1cc(nc2c1....
188 6C0T ic50 = 43 nM EE4 C30 H30 F N5 O5 CCCOc1ccc(....
189 6BXI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
190 3DV3 - MEK C18 H18 F3 I N2 O5 c1cc(c(cc1....
191 3EQD - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
192 5F9E ic50 = 0.46 nM 5VS C23 H21 N5 O2 CC1(NC(=O)....
193 1XJD Ki = 0.33 nM STU C28 H26 N4 O3 C[C@@]12[C....
194 5DBX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
195 3TXO ic50 = 9 nM 07U C17 H19 N5 CC(C)(CNc1....
196 4USF - 6UI C19 H15 N3 O COc1ccc2cc....
197 2J51 - DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
198 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
199 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: WTJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 WTJ 1 1
2 WTI 0.494505 0.704225
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XK9; Ligand: XK9; Similar sites found with APoc: 588
This union binding pocket(no: 1) in the query (biounit: 2xk9.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 5H9Q TD2 None
2 1OGX EQU None
3 5AIG VPR None
4 3ZXE PGZ None
5 1RDS GPC None
6 1FHW I5P None
7 5DKK FMN None
8 5NLD LBT None
9 4BJ8 BTN None
10 2RIF AMP None
11 1NBU PH2 None
12 4RJD TFP None
13 3ORQ ADP 0.931677
14 5VLQ ANP 1.24224
15 4CCK OGA 1.24224
16 5K21 6QF 1.41844
17 4CSD MFU 1.47059
18 2QK4 ATP 1.5528
19 1OFL NGK GCD 1.5528
20 5T96 79J 1.5528
21 1GSA ADP 1.58228
22 5C1P ADP 1.63399
23 5LXB 7A9 1.65289
24 5LHT TIH 1.70068
25 5GLT BGC GAL NAG GAL 1.76056
26 1CKM GTP 1.86335
27 1CKN GTP 1.86335
28 1MXG ACR 1.86335
29 6F6D AKG 1.86335
30 4D52 GXL 1.90476
31 4D52 GIV 1.90476
32 4D4U FUC NDG GAL FUC 1.90476
33 4D4U FUC GAL NAG 1.90476
34 2QHV OC9 1.90476
35 5KJZ PCG 2
36 2XEM SSV 2
37 5O96 SAM 2.04082
38 3THR C2F 2.04778
39 4WVW SLT 2.08333
40 2ZMF CMP 2.1164
41 4D06 NAR 2.12014
42 5VZ0 ADP 2.17391
43 5AE9 OKO 2.17391
44 5FI4 5XV 2.17391
45 6EZ6 C5Z 2.17391
46 4TQK NAG 2.17391
47 4QDF 30Q 2.17391
48 4OCJ NDG 2.17391
49 2ZBA ZBA 2.17391
50 1TZD ADP 2.18182
51 3WUC GLC GAL 2.18978
52 3EW2 BTN 2.22222
53 5ZCT ANP 2.28758
54 4RFR RHN 2.46305
55 2IF8 ADP 2.48447
56 5IM3 DTP 2.48447
57 5YJS SAL 2.48447
58 1EU1 GLC 2.48447
59 3TII ANP 2.48447
60 3K5I ADP 2.48447
61 5LUN OGA 2.48447
62 5OLK DTP 2.48447
63 2V58 LZJ 2.48447
64 3PGU OLA 2.48447
65 3G5N PB2 2.48447
66 3HPY MCT 2.589
67 5XEG AKG 2.5974
68 5TZ6 7OD 2.5974
69 5FQK 6NT 2.60223
70 1Y9Q MED 2.60417
71 1KHT AMP 2.60417
72 5T9C G3P 2.61194
73 6BOX SAH 2.64026
74 4OCT AKG 2.7027
75 3E2M E2M 2.7027
76 4OJ8 AKG 2.73038
77 1HGX 5GP 2.73224
78 2AQX ATP 2.76817
79 4OCV ANP 2.79503
80 2R5V HHH 2.79503
81 1CT9 GLN 2.79503
82 3TY5 ADP 2.79503
83 4IE6 UN9 2.79503
84 1VRP IOM 2.79503
85 1OS7 AKG 2.82686
86 3VPC ADP 2.83688
87 1UMZ BGC BGC XYS BGC XYS GAL 2.8777
88 4R78 AMP 2.91262
89 4RDL FUC GAL NDG FUC 2.92208
90 1NX4 AKG 2.9304
91 4NFE BEN 2.95359
92 1MZV AMP 2.97872
93 4P25 FUC GAL NAG FUC 2.98013
94 2C3H GLC GLC 3.06122
95 5C5T AKG 3.07018
96 2HKA C3S 3.07692
97 2UYN 2KT 3.10078
98 3UDZ ADP 3.10559
99 2VPQ ANP 3.10559
100 5MRH Q9Z 3.10559
101 5UQD AKG 3.10559
102 6FL8 ADP 3.10559
103 6FL8 TIY 3.10559
104 6EAC ANP 3.10559
105 5TDF ADP 3.10559
106 2CFM AMP 3.10559
107 3HQP OXL 3.10559
108 3VV1 GAL FUC 3.125
109 1SGJ OAA 3.16901
110 1SDW IYT 3.18471
111 5AEW BNL 3.19149
112 1OFZ FUC 3.20513
113 1IA9 ANP 3.21429
114 3PNA CMP 3.24675
115 6GW4 CHO 3.25733
116 2P69 PLP 3.26797
117 3O94 NCA 3.31754
118 1ZX5 LFR 3.33333
119 3K7S R52 3.35196
120 2ED4 NAD 3.3557
121 2GQR ADP 3.37553
122 2FT0 ACO 3.40426
123 3A76 SPD 3.40909
124 5J75 6GQ 3.40909
125 5OES ADP 3.41615
126 6A5K SAM 3.41615
127 5VNF VAL THR SER VAL VAL 3.41615
128 2XN5 FUN 3.41615
129 2WA4 069 3.41615
130 3ZGJ RMN 3.41615
131 3A16 PXO 3.41615
132 2XN3 ID8 3.41615
133 1EHI ADP 3.41615
134 2XOC ADP 3.44828
135 5ZZO FLC 3.48259
136 1ZTH ADP 3.48837
137 1ZP9 ATP 3.48837
138 5OCQ CIT 3.50877
139 4FE2 AIR 3.52941
140 4FE2 ADP 3.52941
141 3RGA LSB 3.53357
142 5EO8 TFU 3.53698
143 6E8I PTR 3.5503
144 2JBH 5GP 3.55556
145 3OZG SSI 3.6
146 3NV3 GAL NAG MAN 3.62319
147 5DYO FLU 3.66972
148 3I0O ADP 3.72671
149 3X01 AMP 3.72671
150 1PK8 ATP 3.72671
151 5COU ATP 3.72671
152 1E4E ADP 3.72671
153 3TKY N7I 3.72671
154 3IB1 IMN 3.72671
155 3AYI HCI 3.72671
156 3AYI FAD 3.72671
157 3SK2 GRI 3.78788
158 5XQW 8EU 3.79147
159 2GQS ADP 3.79747
160 2GQS C2R 3.79747
161 1AUX AGS 3.85852
162 4RYV ZEA 3.87097
163 1V1A KDG 3.8835
164 3PGL RZX 3.88889
165 4MMP SLB 3.8961
166 1F5F DHT 3.90244
167 4XZ3 ACP 3.91304
168 5TPV TYD 3.92157
169 3WG3 A2G GAL NAG FUC 3.93258
170 3AB4 THR 3.93258
171 5NFB 8VT 3.97727
172 4BCS BTN 4
173 2HZQ STR 4.02299
174 5MW8 ATP 4.03727
175 3VOT ADP 4.03727
176 2ZL7 FUC GAL NGA 4.0678
177 4ZSI GLP 4.09357
178 6D61 4AA 4.10256
179 3HX3 RET 4.11392
180 2BKK ADP 4.14201
181 4DE0 0JB 4.18251
182 1I7L ATP 4.20712
183 2ZSC BTN 4.25532
184 5GZ9 ANP 4.2623
185 6GVZ CHO 4.2623
186 5UMY TNN 4.28571
187 5JLB SAH 4.30108
188 1U6R IOM 4.34783
189 4RF7 ARG 4.34783
190 3ETH ATP 4.34783
191 3OKA GDD 4.34783
192 2HGS ADP 4.34783
193 5H9P TD2 4.43038
194 1IS3 LAT 4.44444
195 6GNO XDI 4.44444
196 6HDT BTN 4.51128
197 4Y24 TD2 4.54545
198 1P0Z FLC 4.58015
199 6FA4 D1W 4.62428
200 2VT3 ATP 4.65116
201 3P7N FMN 4.65116
202 5YK1 ANP 4.65839
203 6EOM ALA LYS 4.65839
204 2YRX AMP 4.65839
205 3FW9 SLX 4.65839
206 1SWG BTN 4.6875
207 1BKC INN 4.6875
208 4M1U A2G MBG 4.7138
209 3PN1 IVH 4.71698
210 5K2M ADP 4.7619
211 4CS9 AMP 4.7619
212 1RNT 2GP 4.80769
213 4O4F ATP 4.83871
214 4O4F IHP 4.83871
215 5KWY C3S 4.8583
216 5C8W PCG 4.8951
217 4U98 ACP 4.96894
218 5W0N UPU 4.96894
219 3M3E GAL A2G NPO 4.96894
220 4QCK ASD 4.96894
221 5L2R MLA 4.96894
222 4YZ5 SLT 4.96894
223 5VSM 5AD 4.96894
224 2VQ5 HBA 4.97512
225 3VPD ANP 4.98221
226 1CBK ROI 5
227 6DW2 HD4 5.06329
228 5ODY 9SK 5.07246
229 3QRC SCR 5.09554
230 5T7I LAT NAG GAL 5.16129
231 4XYM A12 5.21739
232 3OYW TDG 5.22388
233 4JLS 3ZE 5.26316
234 2VQD AP2 5.2795
235 5I35 ANP 5.2795
236 1UF5 CDT 5.28053
237 1W2D ADP 5.28302
238 1W2D 4IP 5.28302
239 1G2N EPH 5.30303
240 4AVV CD 5.39216
241 2ZHL NAG GAL GAL NAG 5.40541
242 4Z4P SAH 5.42169
243 5WBF LAC 5.55556
244 4LIT AKG 5.59006
245 5KR7 6X9 5.59006
246 5EZU MYR 5.61798
247 3SAO DBH 5.625
248 3SAO NKN 5.625
249 2C49 ADN 5.62914
250 2QX0 PH2 5.66038
251 3KIF GDL 5.66038
252 4J25 OGA 5.67686
253 3HAV ATP 5.68562
254 3HQR OGA 5.69106
255 3NZ1 3NY 5.74713
256 3OCP CMP 5.7554
257 1J3R 6PG 5.78947
258 1C1L GAL BGC 5.83942
259 4YLZ LAT NAG GAL 5.88235
260 4O1P ANP 5.90062
261 2IO8 ADP 5.90062
262 4NPL AKG 6
263 3DCJ THH 6.04651
264 3DGY 2GP 6.18557
265 4ZS4 ATP 6.18893
266 3TDV GDP 6.20915
267 4GYI ADP 6.21118
268 3WVR AMP 6.21118
269 4UWH JXM 6.21118
270 6CGD AKN 6.22951
271 6CGD GNP 6.22951
272 1RGE 2GP 6.25
273 3ZO7 K6H 6.38298
274 1KR3 113 6.46552
275 4OAV ACP 6.52174
276 4UDK NDG 6.52174
277 4XMF HSM 6.52174
278 3QP8 HL0 6.52174
279 4KYK IMN 6.52174
280 1FTH A3P 6.55738
281 4GLW 0XT 6.55738
282 1ZZ7 S0H 6.56566
283 2PTM CMP 6.56566
284 2YKL NLD 6.60377
285 5TQZ GLC 6.66667
286 2W5P CL8 6.71141
287 4ZGP ADP 6.82594
288 4M26 AKG 6.8323
289 4K37 SAM 6.8323
290 4K39 SAM 6.8323
291 4K38 SAM 6.8323
292 3ZW2 NAG GAL FUC 6.89655
293 3PDT ADP 6.90909
294 3KCC CMP 6.92308
295 4NPT 017 7.07071
296 4WOE 3S5 7.14286
297 2IUW AKG 7.14286
298 2XSB GDL 7.14286
299 4WOE ADP 7.14286
300 1NU4 MLA 7.2165
301 1I06 TZL 7.22222
302 5SVV FMN 7.29927
303 1KDK DHT 7.34463
304 1NKI PPF 7.40741
305 5KBE IPH 7.42358
306 1QFT HSM 7.42857
307 2PUL ACP 7.45342
308 1RPN GDP 7.45342
309 3ZS9 ADP ALF 7.45342
310 5KJW 53C 7.45342
311 1QY1 PRZ 7.47126
312 3ZJX BOG 7.61246
313 5KEW 6SB 7.63889
314 5HWV MBN 7.69231
315 4U0W 16G 7.72358
316 3QMN A3P 7.75194
317 1YKD CMP 7.76398
318 5I8T LAC 7.82123
319 3AHW 2AM 7.89474
320 5NC1 NAG 8.01688
321 2AGC DAO 8.02469
322 2CBT TH2 8.03571
323 5GP0 GPP 8.05369
324 4CYI ATP 8.07453
325 5X7Q ACR 8.07453
326 5X7Q GLC GLC GLC GLC GLC 8.07453
327 2QL9 CIT 8.09249
328 4XTR ADP 8.10811
329 4XTR ATP 8.10811
330 5LX9 OLB 8.14332
331 1DZK PRZ 8.28025
332 4MA6 28E 8.28025
333 3ACC 5GP 8.28729
334 5HV0 AKG 8.29493
335 5KBF CMP 8.30565
336 4DVR 0LY 8.30671
337 1JS8 MAN MAN BMA 8.38509
338 2GC0 PAN 8.51064
339 1Y7P RIP 8.52018
340 5B09 4MX 8.65385
341 1ULE GLA GAL NAG 8.66667
342 1OBD ATP 8.82353
343 5LJB RTL 8.88889
344 4COQ SAN 8.90688
345 1M0W ANP 9.00621
346 4IAW LIZ 9.04255
347 4WW7 AMP 9.1954
348 4Q5H ANP 9.21053
349 5EQY 5RA 9.31677
350 1F52 ADP 9.31677
351 6BYM HC3 9.35961
352 2ET1 GLV 9.45274
353 1B55 4IP 9.46746
354 3WUD GLC GAL 9.55882
355 2PYW ADP 9.62733
356 1IZC PYR 9.93789
357 4IX4 ADP 10.2484
358 5JSP DQY 10.4478
359 4K79 GAL A2G 10.4545
360 2P7Q GG6 10.5263
361 4MUV PCG 10.5634
362 4B9K TG0 10.5769
363 1I82 BGC BGC 10.582
364 4DFU QUE 10.8696
365 5C4L 4XR 10.9034
366 5C9J STE 11.1111
367 5NVX 4YY 11.1111
368 1P19 IMP 11.3122
369 1FUT 2GP 11.3208
370 5ML3 DL3 11.4094
371 2HVW DDN 11.9565
372 2YFO GAL 12.4224
373 2YFO GLA 12.4224
374 1RZ1 NAD 12.4224
375 3PH4 AOS 12.426
376 4LI4 AMP 12.5
377 3OF1 CMP 12.6016
378 5CKW ANP 12.7329
379 5DZT AMP 12.7329
380 3VPB ADP 14.2857
381 1OIJ AKG 14.2857
382 2BS5 BGC GAL FUC 14.4444
383 4JH6 FCN 14.4928
384 5C03 AGS 14.5963
385 3KMW ATP 14.7601
386 4WOV 3SM 14.8265
387 5V3D FCN 15.1724
388 3VHE 42Q 15.2174
389 4AZW ATP 15.2174
390 4JGX PLM 15.5039
391 4WUJ FMN 15.6463
392 4Z28 BTN 15.6716
393 6C1S EFV 16.1491
394 4QXB OGA 16.1765
395 5FPX GLY SER SER HIS HIS HIS HIS HIS 16.8142
396 3ZIA ADP 17.4603
397 4K55 H6P 17.7419
398 4OFG PCG 18.0556
399 1GT4 UNA 18.239
400 1MID LAP 18.6813
401 4ZU4 4TG 19.5946
402 5TBM 79A 19.6581
403 1TQP ATP 20.2128
404 2QLU ADE 20.7006
405 4U0I 0LI 21.2698
406 2D6M LBT 22.0126
407 5QIN J2V 23.1013
408 3GNI ATP 23.2919
409 5USZ SKE 23.8754
410 3PLS ANP 24.1611
411 3C1X CKK 24.2236
412 5EOB 5QQ 24.4514
413 4E1Z 0MX 25.0859
414 3H9R TAK 27.3292
415 5KO1 6UY 27.5618
416 4YZC STU 28.882
417 5BV6 35G 28.9474
418 3LXK MI1 29.1925
419 3UIM ANP 29.1925
420 6GIN IR2 29.2359
421 6GWR FEW 29.8413
422 1VJY 460 30.033
423 4BTK DTQ 30.1242
424 5LPZ ADP 30.4348
425 3LXN MI1 30.5031
426 4XH0 ADP 30.7453
427 4KBA 1QM 30.7453
428 4K33 ACP 31.0559
429 4Y85 499 31.0559
430 4FL3 ANP 31.3665
431 3VRY B43 31.3665
432 5U6C 7YS 31.4286
433 5T8O 76Z 31.677
434 1OPK P16 31.677
435 6ES0 BW8 31.8612
436 3NW7 LGV 31.9218
437 3GQI ACP 31.9876
438 4E93 GUI 31.9876
439 4ASE AV9 31.9876
440 5WO4 B7V 32.1192
441 4GJ3 0XP 32.1192
442 5OKT 9XK 32.1656
443 2PVF ACP 32.2981
444 4CLI 5P8 32.2981
445 4Y93 746 32.2981
446 2CSN CKI 32.3232
447 5JGA 6KC 32.381
448 4AG8 AXI 32.5949
449 3KRL KRL 32.6087
450 4FF8 14S 32.6087
451 3E8N VRA 32.6087
452 3E8N ATP 32.6087
453 4EWH T77 32.7273
454 5LPB ADP 32.7703
455 1K3A ACP 32.7759
456 4AT3 LTI 32.7759
457 5JKG 6LF 32.7974
458 4P5Z Q7M 32.9193
459 5UR1 YY9 33.119
460 2OO8 RAJ 33.123
461 6C7Y ADP 33.2168
462 5HES 032 33.2248
463 3RI1 3RH 33.5463
464 5NKB 8ZT 33.6601
465 1JPA ANP 33.9744
466 5JFS 6K0 34.0909
467 2X2M X2M 34.3949
468 5WNL STU 34.472
469 2H8H H8H 34.472
470 1Y57 MPZ 34.472
471 6A1G 9OL 34.472
472 5MJA 7O3 34.7541
473 5DBX ANP 35.0932
474 4IDT T28 35.4037
475 3PP0 03Q 35.7143
476 5UKL SIX 35.7143
477 3PVW QRX 35.7143
478 1BYG STU 35.9712
479 4CSV STI 36
480 2XVD AS6 36.0927
481 2OFV 242 36.1011
482 5CEO 50D 36.3333
483 2HK5 1BM 36.6667
484 2Y6O 1N1 36.7698
485 1U59 STU 36.9338
486 4UXL 5P8 36.9565
487 4CRL C1I 36.9565
488 3BZ3 YAM 36.9565
489 3SLS ANP 37.1711
490 3SLS 77D 37.1711
491 2BMB PMM 37.2671
492 6GQM F8H 37.5776
493 3ALN ANP 37.8882
494 4TWP AXI 38.0074
495 5H2U 1N1 38.2022
496 3SRV S19 38.2671
497 5TO8 7FM 38.2979
498 6CZ3 FLJ 38.6364
499 1U5R ATP 38.8199
500 4F4P 0SB 38.8278
501 5HCY 60D 39.1304
502 5FBN 5WF 39.4834
503 3G5D 1N1 39.8601
504 3GC0 AMP 40.1216
505 4QMN DB8 40.3226
506 3FC2 IBI 40.3727
507 5TA6 79D 40.3727
508 5MY8 RXZ 40.6832
509 5Y86 HRM 40.6832
510 3HMO STU 40.9938
511 4BHN BH9 40.9938
512 4OTH DRN 41.3043
513 4RFM 3P6 41.3534
514 4YMJ 4EJ 41.4474
515 3EKK GS2 41.6938
516 5N87 N66 41.853
517 2A19 ANP 41.9014
518 5ZTN CUR 41.9255
519 1IR3 ANP 42.1569
520 4I6H 1C8 42.2078
521 2WU6 DKI 42.8571
522 5EFQ ADP 42.8571
523 5LI9 ACP 43.1677
524 1V0O INR 43.4028
525 6FYV 3NG 43.4783
526 4H3P ANP 43.4783
527 4H3Q ANP 43.4783
528 4DC2 ADE 43.4783
529 6E2O S0L 44.0678
530 6FYL 3NG 44.0994
531 3GC8 B45 44.0994
532 4PNI KQQ 44.0994
533 4WNK 453 44.0994
534 5BVE 4VG 44.0994
535 4L9I 8PR 44.0994
536 5VC5 96M 44.2907
537 4NST ADP 44.4099
538 3TXO 07U 44.4099
539 1UNH IXM 44.5205
540 3O0G 3O0 44.5205
541 2BPM 529 44.6602
542 6G33 5ID 44.7205
543 5X8I SQZ 44.7205
544 2F57 23D 45.1104
545 5LI1 ANP 45.3416
546 6C0T EE4 45.3416
547 4CFU 2WC 45.5446
548 4QTB 38Z 45.6522
549 1O9U ADZ 45.6522
550 4NM5 ADP 45.6522
551 3ZRM ZRM 45.6522
552 3F7Z 34O 45.6522
553 2JLD AG1 45.6522
554 1XJD STU 45.6522
555 6GUE FB8 45.6954
556 4BCQ TJF 45.8472
557 4BCM T7Z 45.8472
558 1ZY5 ANP 45.8746
559 3E7O 35F 45.9627
560 4BCN T9N 46
561 3SXS PP2 46.2687
562 4UX9 ANP 46.2733
563 2XMY CDK 46.3087
564 5LMK 6ZK 46.4646
565 4IZY 1J2 46.5839
566 3BU5 ATP 46.6667
567 1CM8 ANP 46.8944
568 2F2U M77 47.205
569 5HQ0 LZ9 47.351
570 6GU6 1QK 47.351
571 3PTG 932 47.5155
572 3TTI KBI 47.5155
573 4WHZ 3NL 47.5155
574 5EH0 5NW 48.062
575 5AWM ANP 48.1366
576 3FHI ANP 48.4472
577 4WB6 ATP 48.4472
578 5EKO N17 48.4472
579 2B9J ADP 48.7578
580 2B9H ADP 48.7578
581 2B9I ADP 48.7578
582 2QCS ANP 48.7578
583 3IDB ANP 48.7578
584 4WB7 ATP 48.7578
585 2B9F ADP 48.7578
586 1RE8 BD2 48.7578
587 2GU8 796 49.0683
588 2WEL K88 49.3789
589 1OUK 084 50
590 4LOO SB4 50
Pocket No.: 2; Query (leader) PDB : 2XK9; Ligand: XK9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2xk9.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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