Receptor
PDB id Resolution Class Description Source Keywords
5LVO 1.09 Å EC: 2.7.11.1 HUMAN PDK1 KINASE DOMAIN IN COMPLEX WITH ALLOSTERIC COMPOUND BOUND TO THE PIF-POCKET HOMO SAPIENS PROTEIN KINASE ALLOSTERIC REGULATION SMALL COMPOUNDS PIF-TRANSFERASE
Ref.: BIDIRECTIONAL ALLOSTERIC COMMUNICATION BETWEEN THE ATP-BINDING SITE AND THE REGULATORY PIF POCKET IN P PROTEIN KINASE. CELL CHEM BIOL V. 23 1193 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:405;
Invalid;
none;
submit data
35.453 Cl [Cl-]
ATP A:401;
Valid;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
78W A:402;
Valid;
Atoms found LESS than expected: % Diff = 0.12;
submit data
399.267 C17 H13 Cl2 F N2 O2 S CC(=O...
DMS A:403;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
DTD A:404;
Invalid;
none;
submit data
152.235 C4 H8 O2 S2 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QCQ 2.5 Å EC: 2.7.11.1 PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK1) KINASE DOMAIN WIT AMINO-1H-INDAZOL-6-YL)-N4-ETHYL-2,4-PYRIMIDINEDIAMINE HOMO SAPIENS PROTEIN-LIGAND COMPLEX KINASE SIGNAL TRANSDUCTION ATP BINPHOSPHOINOSITIDE BINDING FOR FULL LENGTH PHOSHORYLATION ONCELLUAR AND MEMBRANE ASSOCIATED TRANSFERASE-TRANSFERASE INCOMPLEX
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND SELECTIVE 3-PHOSPHOINOSITIDE-DEPENDENT KINASE-1 (PDK1) INHIBI J.MED.CHEM. V. 54 1871 2011
Members (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 2BIY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1UU9 ic50 = 3.8 uM BI3 C23 H20 N4 O2 c1ccc2c(c1....
3 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
6 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
7 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
8 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
9 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
13 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
14 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
15 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
16 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
17 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
18 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
21 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
22 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
23 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
24 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
25 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
26 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
27 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
28 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
29 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
30 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
31 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
32 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
33 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
34 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
35 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
36 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
37 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
38 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
39 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
40 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
41 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
42 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
43 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
44 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
45 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
70% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 2BIY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1UU9 ic50 = 3.8 uM BI3 C23 H20 N4 O2 c1ccc2c(c1....
3 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
6 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
7 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
8 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
9 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
13 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
14 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
15 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
16 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
17 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
18 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
21 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
22 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
23 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
24 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
25 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
26 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
27 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
28 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
29 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
30 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
31 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
32 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
33 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
34 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
35 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
36 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
37 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
38 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
39 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
40 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
41 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
42 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
43 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
44 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
45 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 2YM8 ic50 = 0.013 uM YM8 C19 H19 Cl N6 O C[C@H](CN(....
2 2CGW ic50 = 17.3 uM 3C3 C9 H15 N9 O2 CCCn1c(nc(....
3 3F9N ic50 = 1.3 uM 38M C29 H35 Cl N4 O2 S CCCC[C@@H]....
4 4JIK ic50 = 0.039 uM 1KO C18 H19 Cl N6 O c1cc(ccc1c....
5 4QYH ic50 = 0.0013 uM 3DX C22 H20 N6 CN1CCN(CC1....
6 2BRB Ki = 13.7 uM PFQ C20 H17 N3 O2 c1ccc(cc1)....
7 3PA3 ic50 = 1 nM C70 C18 H18 Cl N5 O S c1cc(ccc1c....
8 2YER ic50 = 0.02 uM TQ1 C15 H12 N4 O2 c1cc([nH]c....
9 3NLB ic50 = 35 nM 5BE C21 H28 N6 O Cc1c(c([nH....
10 3JVR Ki = 1.89 uM AGX C16 H13 Cl2 N3 O2 C[C@@H](c1....
11 2WMX ic50 = 0.86 uM ZY6 C17 H19 N5 O c1ccc(cc1)....
12 1SZM ic50 = 6.35 uM BI4 C27 H26 N4 O2 C[N@]1CCC[....
13 2HY0 ic50 = 0.65 nM 306 C26 H25 N5 O c1cc2c(cc1....
14 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
17 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
18 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
19 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
20 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
21 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
22 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
23 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
24 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
25 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
26 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
27 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
28 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
29 3WF5 ic50 = 81 nM FZ8 C17 H17 N7 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ATP; Similar ligands found: 404
No: Ligand ECFP6 Tc MDL keys Tc
1 ATP 1 1
2 AQP 0.985507 1
3 5FA 0.985507 1
4 B4P 0.927536 0.971831
5 AP5 0.927536 0.971831
6 BA3 0.913043 0.971831
7 ADP 0.9 1
8 A2D 0.884058 0.971831
9 SAP 0.84 0.945946
10 AGS 0.84 0.945946
11 AN2 0.810811 0.985915
12 25L 0.809524 0.985915
13 APR 0.802632 0.971831
14 AR6 0.802632 0.971831
15 M33 0.8 0.958333
16 TAT 0.794872 0.958904
17 ACQ 0.794872 0.972222
18 AD9 0.792208 0.972222
19 ACP 0.789474 0.972222
20 A 0.788732 0.971429
21 AMP 0.788732 0.971429
22 ANP 0.772152 0.972222
23 ADX 0.753247 0.873418
24 CA0 0.753247 0.945205
25 A22 0.746988 0.985915
26 50T 0.74359 0.958333
27 APC 0.734177 0.958904
28 PRX 0.734177 0.893333
29 ABM 0.733333 0.917808
30 ATF 0.731707 0.958904
31 ITT 0.730769 0.943662
32 7D4 0.730769 0.905405
33 ADQ 0.729412 0.945205
34 AMP MG 0.72 0.891892
35 AP2 0.714286 0.958904
36 A12 0.714286 0.958904
37 A1R 0.709302 0.907895
38 SRA 0.706667 0.918919
39 5AL 0.698795 0.931507
40 OAD 0.693182 0.945205
41 ADP MG 0.6875 0.905405
42 AU1 0.6875 0.972222
43 SRP 0.682353 0.906667
44 G5P 0.680851 0.921053
45 BEF ADP 0.679012 0.881579
46 ADP BEF 0.679012 0.881579
47 25A 0.678161 0.971831
48 3OD 0.677778 0.945205
49 4AD 0.670455 0.92
50 G3A 0.670213 0.921053
51 00A 0.662921 0.883117
52 ADV 0.662651 0.932432
53 ADP PO3 0.662651 0.943662
54 RBY 0.662651 0.932432
55 BIS 0.659341 0.933333
56 5SV 0.659091 0.848101
57 8QN 0.659091 0.931507
58 OOB 0.659091 0.931507
59 GTA 0.65625 0.886076
60 ATP MG 0.654762 0.905405
61 UP5 0.653061 0.92
62 AMO 0.651685 0.932432
63 PAJ 0.651685 0.884615
64 2A5 0.650602 0.918919
65 MAP 0.647727 0.945946
66 3AT 0.647059 0.971831
67 AHX 0.644444 0.896104
68 DLL 0.644444 0.931507
69 PAP 0.642857 0.985714
70 ATR 0.642857 0.971429
71 PTJ 0.641304 0.896104
72 7D3 0.6375 0.905405
73 3UK 0.637363 0.918919
74 SON 0.634146 0.932432
75 A4P 0.633663 0.843373
76 ALF ADP 0.632184 0.87013
77 ADP ALF 0.632184 0.87013
78 LAD 0.630435 0.860759
79 WAQ 0.630435 0.883117
80 PR8 0.630435 0.85
81 AFH 0.628866 0.884615
82 DTP 0.627907 0.905405
83 GAP 0.627907 0.893333
84 ANP MG 0.625 0.894737
85 VO4 ADP 0.625 0.931507
86 ADP VO4 0.625 0.931507
87 1ZZ 0.623656 0.839506
88 TXA 0.623656 0.932432
89 FYA 0.623656 0.905405
90 ME8 0.623656 0.839506
91 NB8 0.623656 0.896104
92 T5A 0.621359 0.841463
93 RAB 0.619718 0.84507
94 ADN 0.619718 0.84507
95 XYA 0.619718 0.84507
96 9SN 0.610526 0.871795
97 48N 0.61 0.896104
98 AP0 0.607843 0.896104
99 FA5 0.604167 0.906667
100 YAP 0.604167 0.894737
101 TXD 0.60396 0.907895
102 6V0 0.60396 0.896104
103 NXX 0.60396 0.932432
104 NAI 0.60396 0.907895
105 DND 0.60396 0.932432
106 NAX 0.60396 0.873418
107 ADP BMA 0.602151 0.918919
108 A2R 0.6 0.985915
109 OMR 0.598039 0.851852
110 TXE 0.598039 0.907895
111 XAH 0.597938 0.839506
112 DAL AMP 0.593407 0.905405
113 7DT 0.593023 0.985714
114 AOC 0.592593 0.821918
115 4UV 0.591837 0.894737
116 DDS 0.590909 0.878378
117 139 0.590476 0.873418
118 CNA 0.584906 0.932432
119 6AD 0.58427 0.909091
120 5AS 0.583333 0.77907
121 5N5 0.581081 0.819444
122 4UU 0.58 0.894737
123 4TC 0.576923 0.896104
124 ADJ 0.575472 0.851852
125 5CD 0.573333 0.805556
126 A4D 0.573333 0.819444
127 RGT 0.571429 0.958904
128 A3P 0.571429 0.971429
129 7D5 0.56962 0.878378
130 LAQ 0.568627 0.839506
131 YLP 0.563107 0.819277
132 A A 0.5625 0.944444
133 UPA 0.561905 0.907895
134 AV2 0.56044 0.917808
135 COD 0.559633 0.811765
136 4UW 0.557692 0.860759
137 JB6 0.556701 0.883117
138 3AM 0.555556 0.929577
139 ATP A A A 0.555556 0.930556
140 A2P 0.552941 0.957143
141 TYM 0.552381 0.906667
142 NA7 0.552083 0.958904
143 EP4 0.551282 0.753247
144 MYR AMP 0.55102 0.817073
145 PPS 0.549451 0.873418
146 YLB 0.54717 0.819277
147 YLC 0.54717 0.839506
148 NAD 0.545455 0.931507
149 DAT 0.545455 0.905405
150 G5A 0.544444 0.77907
151 M2T 0.544304 0.734177
152 DTA 0.544304 0.786667
153 3DH 0.54321 0.773333
154 128 0.542857 0.776471
155 AHZ 0.538462 0.817073
156 SSA 0.537634 0.8
157 GTP 0.537634 0.92
158 MTA 0.5375 0.773333
159 IOT 0.537037 0.831325
160 A3D 0.535714 0.918919
161 TYR AMP 0.534653 0.881579
162 AR6 AR6 0.533981 0.917808
163 7MD 0.533981 0.8625
164 YLA 0.53211 0.819277
165 AMP DBH 0.529412 0.893333
166 IMO 0.529412 0.929577
167 TAD 0.528846 0.884615
168 AYB 0.527273 0.809524
169 A5A 0.526882 0.807229
170 TSB 0.526316 0.819277
171 EAD 0.525424 0.873418
172 2AM 0.52439 0.943662
173 6RE 0.52381 0.759494
174 7DD 0.522727 0.985714
175 V3L 0.521739 0.971831
176 AVV 0.520833 0.896104
177 BTX 0.517857 0.841463
178 NAE 0.517241 0.894737
179 54H 0.515789 0.788235
180 VMS 0.515789 0.788235
181 52H 0.515789 0.77907
182 NSS 0.515464 0.8
183 BT5 0.513274 0.831325
184 NAQ 0.512821 0.871795
185 ZAS 0.511905 0.766234
186 A3N 0.511628 0.786667
187 J7C 0.511628 0.769231
188 5X8 0.511111 0.763158
189 53H 0.510417 0.77907
190 5CA 0.510417 0.8
191 ARU 0.510204 0.860759
192 ARG AMP 0.509434 0.829268
193 AF3 ADP 3PG 0.509259 0.8375
194 LA8 ALF 3PG 0.509259 0.8375
195 ALF ADP 3PG 0.509259 0.8375
196 ZID 0.508475 0.918919
197 P1H 0.508197 0.851852
198 OVE 0.505882 0.905405
199 S4M 0.505747 0.666667
200 LPA AMP 0.504673 0.817073
201 7MC 0.504587 0.841463
202 DZD 0.5 0.884615
203 LSS 0.5 0.761364
204 DSZ 0.5 0.8
205 P5A 0.5 0.744444
206 DSH 0.5 0.725
207 FB0 0.5 0.804598
208 MAO 0.5 0.759036
209 NDE 0.495935 0.932432
210 N0B 0.495798 0.819277
211 M24 0.495726 0.85
212 YLY 0.495726 0.809524
213 NJP 0.495575 0.945946
214 NVA LMS 0.494949 0.761364
215 MGP 0.494737 0.884615
216 6C6 0.494624 0.881579
217 NAJ PZO 0.491379 0.848101
218 0WD 0.491228 0.921053
219 LEU LMS 0.49 0.761364
220 6G0 0.489583 0.884615
221 GJV 0.488636 0.75
222 6FA 0.488189 0.841463
223 5AD 0.486842 0.746479
224 GSU 0.485149 0.77907
225 KAA 0.485149 0.752809
226 71V 0.483146 0.907895
227 NEC 0.482759 0.746667
228 A3G 0.482759 0.8
229 NAD IBO 0.482456 0.87013
230 ODP 0.482456 0.909091
231 FAS 0.48062 0.851852
232 FAD 0.48062 0.851852
233 7D7 0.480519 0.743243
234 FDA 0.480315 0.833333
235 N6P 0.48 0.915493
236 2SA 0.479167 0.932432
237 GP3 0.478723 0.921053
238 4TA 0.478261 0.807229
239 G A A A 0.478261 0.871795
240 SFG 0.478261 0.75
241 NPW 0.477876 0.886076
242 NDP 0.477876 0.921053
243 NDC 0.47619 0.871795
244 YSA 0.47619 0.77907
245 MGO 0.474227 0.860759
246 6IA 0.473684 0.8375
247 TXP 0.473684 0.921053
248 GDP 0.473684 0.92
249 NZQ 0.473684 0.909091
250 A7D 0.472527 0.776316
251 SFD 0.469231 0.734043
252 ZDA 0.468085 0.864865
253 SA8 0.468085 0.707317
254 A5D 0.468085 0.786667
255 12D 0.46789 0.785714
256 PGS 0.467391 0.883117
257 MHZ 0.467391 0.697674
258 62F 0.466165 0.8625
259 DA 0.465909 0.878378
260 D5M 0.465909 0.878378
261 GGZ 0.464646 0.825
262 SAH 0.463158 0.74359
263 SAI 0.463158 0.734177
264 NAJ PYZ 0.46281 0.85
265 FAY 0.462687 0.8625
266 Y3J 0.4625 0.726027
267 PO4 PO4 A A A A PO4 0.460784 0.902778
268 AAM 0.460674 0.971429
269 RFL 0.459259 0.821429
270 SMM 0.459184 0.686047
271 AMZ 0.458824 0.916667
272 C2R 0.458824 0.90411
273 SAM 0.458333 0.690476
274 A3S 0.456522 0.810811
275 FNK 0.455224 0.804598
276 7C5 0.453704 0.818182
277 AAT 0.453608 0.707317
278 EEM 0.453608 0.690476
279 XNP 0.452991 0.873418
280 AIR 0.451219 0.901408
281 62X 0.45098 0.666667
282 GSP 0.45 0.873418
283 ETB 0.45 0.833333
284 DCA 0.45 0.823529
285 U A G G 0.449153 0.883117
286 NIA 0.448276 0.822785
287 AMP NAD 0.447154 0.881579
288 A3T 0.446809 0.821918
289 K15 0.446602 0.682353
290 A A A 0.446602 0.905405
291 PUA 0.446281 0.884615
292 6K6 0.445545 0.930556
293 GEK 0.445545 0.7375
294 4YB 0.445455 0.761364
295 S7M 0.444444 0.690476
296 DG1 0.443548 0.921053
297 1DG 0.443548 0.921053
298 Z5A 0.443548 0.77907
299 COA 0.442623 0.823529
300 0T1 0.442623 0.823529
301 WSA 0.442478 0.788235
302 8BR 0.43956 0.906667
303 101 0.438202 0.878378
304 IDP 0.4375 0.918919
305 NAP 0.435484 0.945205
306 APU 0.434783 0.894737
307 A U 0.434783 0.87013
308 7RP 0.433333 0.928571
309 A6D 0.432692 0.722892
310 CAO 0.432 0.795455
311 AMX 0.432 0.833333
312 COS 0.432 0.804598
313 TAP 0.432 0.907895
314 J7V 0.432 0.833333
315 30N 0.432 0.752688
316 V1N 0.431193 0.917808
317 649 0.429825 0.744444
318 P5F 0.429577 0.823529
319 NA0 0.428571 0.932432
320 CMX 0.428571 0.823529
321 7RA 0.428571 0.957747
322 SCO 0.428571 0.823529
323 0UM 0.427184 0.698795
324 GAV 0.427184 0.884615
325 ACK 0.426966 0.861111
326 1RB 0.426966 0.885714
327 QQY 0.426966 0.815789
328 GCP 0.425743 0.896104
329 G1R 0.425743 0.907895
330 FAM 0.425197 0.804598
331 FCX 0.425197 0.795455
332 ACO 0.425197 0.795455
333 GNH 0.424242 0.907895
334 F2N 0.423611 0.813953
335 GDC 0.422018 0.884615
336 GDD 0.422018 0.884615
337 GKE 0.422018 0.884615
338 HAX 0.421875 0.804598
339 3AD 0.421687 0.805556
340 GNP 0.421569 0.896104
341 FA9 0.42069 0.864198
342 KB1 0.420561 0.698795
343 TM1 0.420561 0.77381
344 H6Y 0.42 0.945205
345 2MC 0.419847 0.769231
346 3KK 0.418605 0.804598
347 FYN 0.418605 0.823529
348 S8M 0.417476 0.759494
349 2VA 0.416667 0.8
350 NHD 0.416667 0.905405
351 26A 0.416667 0.763158
352 QQX 0.41573 0.805195
353 SOP 0.415385 0.804598
354 OXK 0.415385 0.804598
355 COK 0.415385 0.804598
356 MCD 0.415385 0.804598
357 CA6 0.415385 0.729167
358 YE1 0.413534 0.813953
359 FAI 0.413043 0.916667
360 AS 0.413043 0.833333
361 RMB 0.413043 0.873239
362 1VU 0.412214 0.795455
363 CO6 0.412214 0.804598
364 CMC 0.412214 0.804598
365 NMX 0.412214 0.76087
366 SXZ 0.411215 0.710843
367 ANZ 0.410714 0.8
368 SCA 0.410448 0.804598
369 PLP AAD 0.409836 0.741573
370 SCD 0.409091 0.823529
371 CAJ 0.409091 0.804598
372 NAD BBN 0.408759 0.841463
373 NVA 2AD 0.408163 0.74359
374 D3Y 0.407767 0.789474
375 CC5 0.407407 0.816901
376 U G A 0.407407 0.839506
377 KH3 0.40708 0.674419
378 SLU 0.406504 0.770115
379 G 0.40625 0.906667
380 5GP 0.40625 0.906667
381 BCO 0.406015 0.804598
382 IVC 0.406015 0.813953
383 A1S 0.406015 0.804598
384 MLC 0.406015 0.804598
385 3HC 0.406015 0.813953
386 1HE 0.406015 0.786517
387 GTG 0.405405 0.886076
388 NMN AMP PO4 0.404959 0.87013
389 3D1 0.404762 0.773333
390 3L1 0.404762 0.773333
391 CMP 0.404255 0.901408
392 2BA 0.404255 0.915493
393 SO8 0.40404 0.789474
394 VRT 0.40404 0.769231
395 MCA 0.402985 0.795455
396 CAA 0.402985 0.813953
397 COO 0.402985 0.804598
398 NAD CJ3 0.402878 0.811765
399 G2R 0.401869 0.884615
400 3NZ 0.401869 0.782051
401 ZZB 0.4 0.77381
402 MC4 0.4 0.76087
403 2FA 0.4 0.813333
404 2CP 0.4 0.795455
Ligand no: 2; Ligand: 78W; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 78W 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QCQ; Ligand: 3Q0; Similar sites found: 231
This union binding pocket(no: 1) in the query (biounit: 3qcq.bio1) has 77 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RZX ACE VAL LYS GLU SER LEU VAL 0.02455 0.44964 None
2 4OCT AKG 0.03316 0.43354 1.60256
3 1QIN GIP 0.018 0.40506 1.63934
4 2UXI G50 0.02947 0.42054 1.90476
5 4L1F COS 0.04403 0.40199 1.92308
6 3IS2 FAD 0.006112 0.43205 1.94805
7 3D72 FAD 0.008373 0.42138 2.01342
8 5N2D 8J8 0.00585 0.45619 2.08333
9 5MUA GAL 0.03276 0.43756 2.0979
10 2GQS ADP 0.002453 0.4832 2.1097
11 2GQS C2R 0.003371 0.48012 2.1097
12 3X01 AMP 0.00325 0.50169 2.24359
13 2WH8 II2 0.01395 0.4547 2.24359
14 2IO8 ADP 0.004453 0.44919 2.24359
15 4WCX MET 0.03446 0.41051 2.24359
16 1VA6 ADP 0.01825 0.40288 2.24359
17 1XPJ TLA 0.03024 0.45139 2.38095
18 5N2F 8HW 0.008957 0.43768 2.41935
19 3IA4 MTX 0.04531 0.42252 2.46914
20 5M42 FMN 0.03489 0.42249 2.50896
21 1TZD ADP 0.004542 0.49368 2.5641
22 1W2D ADP 0.005857 0.47578 2.5641
23 4PU5 ANP 0.007477 0.44144 2.5641
24 1W2D 4IP 0.01858 0.41061 2.5641
25 4X5S AZM 0.02479 0.44261 2.58621
26 5K53 STE 0.03369 0.41489 2.67176
27 2G30 ALA ALA PHE 0.01389 0.44887 2.71318
28 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.002049 0.49631 2.72374
29 1S4M LUM 0.02396 0.40999 2.73038
30 4S15 4D8 0.02592 0.42062 2.73438
31 5MRH Q9Z 0.0008511 0.52817 2.88462
32 4OCV ANP 0.001254 0.48995 2.88462
33 2AQX ATP 0.009109 0.44024 2.88462
34 2W90 6PG 0.01286 0.42488 2.88462
35 5AHS COA 0.03787 0.4206 2.88462
36 2YW2 ATP 0.03677 0.41298 2.88462
37 4ZS4 ATP 0.00007693 0.55104 2.9316
38 5TWO 7MV 0.01167 0.43792 2.94118
39 4YGF AZM 0.01525 0.42929 2.99145
40 4POJ 2VP 0.03581 0.40629 3.0303
41 4IAW LIZ 0.001498 0.5088 3.19149
42 1IA9 ANP 0.0001456 0.53708 3.20513
43 3RV5 DXC 0.0488 0.40049 3.37079
44 1DKF OLA 0.0246 0.4338 3.40426
45 3ZJX BOG 0.01882 0.45683 3.46021
46 4OFG PCG 0.04369 0.42341 3.47222
47 1ZP9 ATP 0.00004709 0.57916 3.48837
48 3SP6 IL2 0.0119 0.44058 3.50877
49 3KYG 5GP 5GP 0.01498 0.43551 3.52423
50 5LX9 OLB 0.01351 0.44782 3.52564
51 1F52 ADP 0.02857 0.43364 3.52564
52 1N5S ADL 0.01498 0.44193 3.57143
53 4ELG 52J 0.008292 0.43928 3.61446
54 4ELG 52I 0.02291 0.40656 3.61446
55 3TM0 ANP 0.002968 0.43827 3.80228
56 3TM0 B31 0.003199 0.43452 3.80228
57 3A16 PXO 0.003633 0.47585 3.84615
58 1OMO NAD 0.01696 0.41927 3.84615
59 2XGT NSS 0.01698 0.41457 3.84615
60 1TMX HGX 0.01763 0.4262 4.09556
61 1PK8 ATP 0.008062 0.43431 4.16667
62 4D4U FUC GAL NAG 0.04255 0.43097 4.16667
63 4FFG 0U8 0.03204 0.42131 4.16667
64 4O9S 2RY 0.006565 0.43577 4.18605
65 5F2T PLM 0.009515 0.45231 4.22078
66 4DSU BZI 0.0005836 0.54936 4.2328
67 4FE2 AIR 0.006278 0.4741 4.31373
68 4FE2 ADP 0.007802 0.4646 4.31373
69 1EHI ADP 0.01377 0.43736 4.48718
70 5LOF 70R 0.006385 0.42879 4.48718
71 4QAC KK3 0.036 0.40182 4.48718
72 1SN0 T44 0.000271 0.54419 4.61538
73 4BQY FNT 0.001135 0.48813 4.7619
74 3WVR AMP 0.002989 0.48291 4.80769
75 5ULP KB1 0.0147 0.42217 4.85075
76 4R78 AMP 0.001837 0.50915 4.85437
77 1PA9 CSN 0.04569 0.4192 4.92958
78 4HBM 0Y7 0.03946 0.42267 5
79 1FHX 4IP 0.03931 0.43684 5.42636
80 1TV5 N8E 0.0001782 0.58713 5.44872
81 3TAY MN0 0.03538 0.40432 5.52147
82 3B6C SDN 0.00022 0.56849 5.55556
83 3I0O ADP 0.0003141 0.54656 5.60472
84 4WT2 3UD 0.02756 0.40297 5.71429
85 3VPC ADP 0.008901 0.44073 5.76923
86 2XG5 EC5 0.02444 0.43746 5.78035
87 2XG5 EC2 0.02444 0.43746 5.78035
88 5HCF BGC 0.04227 0.41842 5.90406
89 4U98 ACP 0.002644 0.4815 6.08974
90 3W0O ADP 0.0003969 0.48133 6.08974
91 3W0O HY0 0.0003969 0.48133 6.08974
92 3TDV GDP 0.00000541 0.61553 6.20915
93 1Z44 FMN 0.0491 0.41748 6.41026
94 4ANW O92 0.001886 0.4466 6.73077
95 4DXD 9PC 0.04908 0.40663 6.73077
96 3M31 FAD 0.03736 0.40542 6.73077
97 5NCY 8TK 0.00308 0.44259 7.05128
98 2YRX AMP 0.04734 0.43245 7.05128
99 4OAS 2SW 0.02129 0.43719 7.29167
100 3IX9 MTX 0.02237 0.42962 7.36842
101 5I35 ANP 0.0001013 0.55565 7.37179
102 1SBR VIB 0.03959 0.43665 7.37179
103 4RF7 ARG 0.0497 0.40166 7.37179
104 4OAV ACP 0.0000002678 0.69055 7.69231
105 4AZT LY2 0.007164 0.4709 7.69231
106 2QZO KN1 0.02764 0.42196 7.75194
107 1TQP ATP 0.00003267 0.54961 7.80142
108 4MG7 27H 0.04431 0.41413 7.84314
109 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.01899 0.43027 7.9646
110 2VQD AP2 0.006391 0.45092 8.01282
111 5LXT ACP 0.03159 0.41127 8.07292
112 4GYI ADP 0.0003772 0.53636 8.33333
113 4DFU QUE 0.01684 0.45856 8.38509
114 5E89 TD2 0.00375 0.47354 8.63309
115 4XMF HSM 0.002075 0.47993 8.69565
116 4WO4 JLS 0.007545 0.40548 8.69565
117 1DZK PRZ 0.002157 0.48612 8.9172
118 3MF2 AMP 0.005252 0.4488 8.97436
119 5HA0 LTD 0.02274 0.41104 8.97436
120 1EPB REA 0.01687 0.43922 9.14634
121 5FU3 BGC BGC BGC 0.001425 0.52355 9.43396
122 2CYE COA 0.02952 0.4127 9.77444
123 2R5V HHH 0.01194 0.45448 10.2564
124 1YRO UDP 0.04341 0.42047 10.5691
125 1LFO OLA 0.04088 0.41325 10.9375
126 2W5P CL8 0.04737 0.43621 11.4094
127 5GZZ GSH 0.04095 0.4359 11.5385
128 5T7I LAT NAG GAL 0.01891 0.45523 11.6129
129 5SVV FMN 0.04612 0.408 11.6788
130 3T50 FMN 0.04685 0.41019 11.7188
131 3DFR MTX 0.03593 0.42813 11.7284
132 1GT4 UNA 0.01831 0.43734 12.5786
133 2BJ4 OHT 0.03551 0.41375 13.4921
134 2GC0 PAN 0.01294 0.44192 15.4255
135 2HK9 SKM 0.04073 0.43839 15.6364
136 1BHX ASP PHE GLU GLU ILE 0.00021 0.5563 17.0068
137 3VHE 42Q 0.00000004441 0.65319 17.6282
138 4LWU 20U 0.02169 0.43675 17.6471
139 5W3X ACO 0.01443 0.46554 20
140 4CLI 5P8 0.00000003899 0.43197 20.8333
141 3H9R TAK 0.00002005 0.6208 21.7949
142 5EFW FMN 0.04651 0.41036 23.4483
143 4WOV 3SM 0.00001246 0.61706 26.2821
144 4XH0 ADP 0.0001728 0.57651 28.2051
145 5KMJ 6UF 0.000227 0.51002 28.2051
146 3NW7 LGV 0.000002058 0.4029 28.3388
147 2H8H H8H 0.0000005158 0.66793 28.5256
148 5JFS 6K0 0.0000001138 0.41076 28.5714
149 3E8N VRA 0.0000006316 0.54943 29.0323
150 3E8N ATP 0.0000006316 0.54943 29.0323
151 4GJ3 0XP 0.000000001238 0.71421 29.1391
152 5HX8 66P 0.000000007341 0.70682 29.1391
153 5X8I SQZ 0.00000002666 0.73398 29.1667
154 3VRY B43 0.00001137 0.56626 29.1667
155 5T8O 76Z 0.0000004856 0.65487 29.4872
156 1OPK P16 0.0000000434 0.648 29.4872
157 1Y57 MPZ 0.0000005456 0.6393 29.4872
158 3LXN MI1 0.00000001121 0.73588 29.8077
159 3UIM ANP 0.000002869 0.62967 29.8077
160 4KBA 1QM 0.00002026 0.54579 29.8077
161 4QTB 38Z 0.00000001701 0.40029 29.8077
162 4H3P ANP 0.0000001264 0.69927 30.1282
163 4E1Z 0MX 0.000000003983 0.74146 30.2405
164 4AT3 LTI 0.00000003019 0.66047 30.4348
165 3C1X CKK 0.000001555 0.62357 30.4487
166 4E93 GUI 0.0000002462 0.61071 30.4487
167 5BVE 4VG 0.000000000004866 0.55092 30.4487
168 5EOB 5QQ 0.000000001868 0.48269 30.4487
169 5JKG 6LF 0.0000000204 0.419 30.4487
170 2XVD AS6 0.0000004656 0.61393 30.4636
171 4Y93 746 0.0000007682 0.62041 30.7692
172 3PP0 03Q 0.000002499 0.59153 30.7692
173 4P5Z Q7M 0.00000003096 0.42034 31.7308
174 3G5D 1N1 0.000000000161 0.50714 31.8182
175 5NKB 8ZT 0.000000002706 0.65002 32.0261
176 1VJY 460 0.00000002114 0.40605 32.3432
177 5JGA 6KC 0.0000000009912 0.7119 32.3718
178 5HCY 60D 0.00000000291 0.45346 32.6923
179 4YMJ 4EJ 0.00000956 0.65188 32.8947
180 5UR1 YY9 0.000000004505 0.44785 33.0128
181 4AG8 AXI 0.00000001817 0.64252 33.3333
182 2OO8 RAJ 0.000009923 0.58443 33.3333
183 4CSV STI 0.000005234 0.59236 33.4545
184 3RI1 3RH 0.000000003076 0.40544 33.6538
185 2OFV 242 0.0000001385 0.40295 33.935
186 2PVF ACP 0.00000004475 0.73121 33.9744
187 5N87 N66 0.000000001951 0.43572 33.9744
188 3GQI ACP 0.0000000527 0.71879 34.2949
189 5TO8 7FM 0.0000001145 0.41619 34.3972
190 3KRR DQX 0.0000000007432 0.5067 34.5763
191 1U5R ATP 0.0000002907 0.68071 34.6154
192 4CRL C1I 0.00000001266 0.41192 34.6154
193 4TWP AXI 0.000000003398 0.45251 34.6863
194 4F4P 0SB 0.0000000001491 0.51371 34.7985
195 4RFM 3P6 0.00000618 0.50449 34.9624
196 4EWH T77 0.00000001474 0.68646 35.2727
197 1U59 STU 0.000000002708 0.78497 35.5401
198 2A19 ANP 0.0000008977 0.68815 35.5634
199 3KRL KRL 0.0000002465 0.66247 36.859
200 4QMN DB8 0.00000007713 0.61708 36.859
201 5H2U 1N1 0.00003196 0.57593 37.4532
202 5DA3 58V 0.00002181 0.61104 37.7358
203 3EKK GS2 0.0000001272 0.6037 38.1107
204 5AWM ANP 0.00006882 0.58326 38.7821
205 3GC0 AMP 0.000000584 0.68947 38.9058
206 1V0O INR 0.0000002375 0.67755 39.5833
207 5TA6 79D 0.0000003349 0.62566 40.3846
208 4XLI 1N1 0.0000001013 0.71264 41.0448
209 3BZ3 YAM 0.00000001057 0.5795 41.3043
210 3IGO ANP 0.0000003086 0.65773 41.3462
211 1OUK 084 0.000001172 0.46553 41.3462
212 5BYZ 4WE 0.00000001132 0.40864 41.3462
213 2B9I ADP 0.0000002459 0.68445 41.6667
214 3HZT J60 0.000009857 0.63023 41.6667
215 4YZC STU 0.00000000003417 0.46759 41.6667
216 3E7O 35F 0.00000005683 0.40006 41.6667
217 2VZ6 FEF 0.000001314 0.67029 41.9872
218 4IZY 1J2 0.000008351 0.59372 42.3077
219 2BPM 529 0.000000005753 0.61127 42.3948
220 3TTI KBI 0.0000003491 0.62485 42.6282
221 4WHZ 3NL 0.0000008128 0.53553 42.6282
222 4UX9 ANP 0.00000007058 0.69633 42.9487
223 4CFU 2WC 0.00000002263 0.75627 43.2343
224 4BCN T9N 0.00000008514 0.73503 43.6667
225 3GC8 B45 0.0000006406 0.6423 43.9103
226 2XMY CDK 0.0000000009942 0.50945 43.9597
227 2F57 23D 0.0000005203 0.6836 45.1923
228 2ZV2 609 0.00000006932 0.75005 45.302
229 2WEI VGG 0.00001603 0.60414 45.6446
230 2JLD AG1 0.000000004733 0.41645 45.8333
231 5UOX 8GY 0.000000005376 0.74327 46.4945
232 3SXF BK5 0.000001731 0.56641 50
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