Receptor
PDB id Resolution Class Description Source Keywords
1NGG 2.19 Å EC: 3.6.1.3 STRUCTURAL BASIS OF THE 70-KILODALTON HEAT SHOCK COGNATE PROTEIN ATP HYDROLYTIC ACTIVITY, II. STRUCTURE OF THE A CTIVE SITE WITH ADP OR ATP BOUND TO WILD TYPE AND MUTANT AT PASE FRAGMENT BOS TAURUS HYDROLASE(ACTING ON ACID ANHYDRIDES)
Ref.: STRUCTURAL BASIS OF THE 70-KILODALTON HEAT SHOCK COGNATE PROTEIN ATP HYDROLYTIC ACTIVITY. II. STRUCTURE OF THE ACTIVE SITE WITH ADP OR ATP BOUND TO WILD TYPE AND MUTANT ATPASE FRAGMENT. J.BIOL.CHEM. V. 269 12899 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATP A:486;
Valid;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
MG A:487;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BUP 1.7 Å EC: 3.6.1.3 T13G MUTANT OF THE ATPASE FRAGMENT OF BOVINE HSC70 BOS TAURUS MOLECULAR CHAPERONE ATPASE HYDROLASE (ACTING ON ACID ANHYDCHAPERONE
Ref.: THE HYDROXYL OF THREONINE 13 OF THE BOVINE 70-KDA H SHOCK COGNATE PROTEIN IS ESSENTIAL FOR TRANSDUCING ATP-INDUCED CONFORMATIONAL CHANGE. BIOCHEMISTRY V. 37 15392 1998
Members (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1KAZ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1QQN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1NGH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 1ATR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 1NGC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 1NGF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 1BA1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3HSC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 1BA0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 1QQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 2QWL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 1NGG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 1ATS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 1NGJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 1NGE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 1KAY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 1BUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1QQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
19 1KAX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 1NGD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 2QWM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 2BUP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
23 1NGA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 4H5T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 1NGI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
26 1HPM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 1NGB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (59)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5EY4 Kd = 0.75 mM DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5EX5 - 7DD C11 H16 N4 O10 P2 c1cn(c2c1c....
3 5F1X Kd = 0.78 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3LDP Kd = 2.41 uM 3P1 C20 H21 N7 O4 c1ccc2c(c1....
5 5F2R Kd = 0.052 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5EXW Kd = 0.15 uM 7DT C11 H17 N4 O13 P3 c1cn(c2c1c....
7 3LDO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
8 5EVZ Kd = 0.27 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3LDL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 5F0X - DAT C10 H15 N5 O9 P2 c1nc(c2c(n....
11 3IUC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 3GDQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 3JXU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 1KAZ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 1QQN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 1NGH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 1ATR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1NGC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
19 1NGF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 1BA1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 3HSC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 1BA0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 1QQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 2QWL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 1NGG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 1ATS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 1NGJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
28 1NGE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
29 1KAY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
30 1BUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
31 1QQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
32 1KAX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
33 1NGD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
34 2QWM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 2BUP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
36 1NGA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 4H5T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 1NGI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
39 1HPM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
40 1NGB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
41 5FPM - IWT C8 H6 N2 O S c1ccc(cc1)....
42 5FPE - 3TR C2 H4 N4 c1[nH]nc(n....
43 3I33 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 5FPD - PZA C5 H5 N3 O c1cnc(cn1)....
45 3FE1 - ADP MG n/a n/a
46 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
47 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
48 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
49 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
50 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
51 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
52 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
53 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
54 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
55 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
56 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
57 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
58 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
59 3QFU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (64)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5EY4 Kd = 0.75 mM DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5EX5 - 7DD C11 H16 N4 O10 P2 c1cn(c2c1c....
3 5F1X Kd = 0.78 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3LDP Kd = 2.41 uM 3P1 C20 H21 N7 O4 c1ccc2c(c1....
5 5F2R Kd = 0.052 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5EXW Kd = 0.15 uM 7DT C11 H17 N4 O13 P3 c1cn(c2c1c....
7 3LDO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
8 5EVZ Kd = 0.27 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3LDL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 5F0X - DAT C10 H15 N5 O9 P2 c1nc(c2c(n....
11 3IUC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 3GDQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 3JXU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 2V7Y - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 1KAZ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 1QQN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 1NGH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
18 1ATR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
19 1NGC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 1NGF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
21 1BA1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 3HSC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 1BA0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 1QQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 2QWL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
26 1NGG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 1ATS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1NGJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
29 1NGE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
30 1KAY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 1BUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
32 1QQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 1KAX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
34 1NGD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 2QWM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
36 2BUP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
37 1NGA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 4H5T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 1NGI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
40 1HPM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
41 1NGB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
42 5FPM - IWT C8 H6 N2 O S c1ccc(cc1)....
43 5FPE - 3TR C2 H4 N4 c1[nH]nc(n....
44 3I33 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 5FPD - PZA C5 H5 N3 O c1cnc(cn1)....
46 3FE1 - ADP MG n/a n/a
47 4GNI - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
48 4JN4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
49 4JNE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
52 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
53 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
54 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
55 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
56 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
57 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
58 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
60 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
61 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
62 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
63 5FPN - KYD C6 H8 N2 O2 Cc1c(c(n[n....
64 3QFU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BUP; Ligand: ADP; Similar sites found: 87
This union binding pocket(no: 1) in the query (biounit: 2bup.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BKX F6R 0.01298 0.4054 1.65289
2 3AAQ ARU 0.0004781 0.46049 1.983
3 3WMX THR 0.0006615 0.46295 2.23464
4 1I7M PUT 0.01147 0.40346 2.24719
5 4BR5 ANP 0.00004933 0.49828 2.3622
6 5U7W ADE 0.03274 0.40288 2.3622
7 5HTX ADP 0.0001908 0.50337 2.62467
8 2R4J FAD 0.01793 0.40579 2.62467
9 2R4J 13P 0.01793 0.40579 2.62467
10 4RW3 PLM 0.01022 0.43831 2.64901
11 4RW3 SHV 0.004588 0.43678 2.64901
12 2QV7 ADP 0.01086 0.40543 2.67062
13 2G2Y MLI 0.02823 0.40253 2.92208
14 4MO4 ACP 0.003039 0.41863 2.96496
15 2UYT LRH 0.0002312 0.42317 3.14961
16 2UYT ADP 0.0002312 0.42317 3.14961
17 5EOU ATP 0.0000000372 0.5936 3.22581
18 4ZLU ADP 0.0000529 0.49851 3.41207
19 4ZLU 4PW 0.0000529 0.49851 3.41207
20 4A2B AGS 0.000001267 0.53576 3.67454
21 4A2A ATP 0.000001161 0.53069 3.67454
22 2E2P ADP 0.003501 0.43218 3.67893
23 2G50 PYR 0.02312 0.40847 3.93701
24 3KJS NAP 0.007721 0.40036 4.19948
25 4YDU ADP 0.00007991 0.46875 4.21941
26 3II1 BGC 0.01243 0.41555 4.46194
27 1UKG MMA 0.02877 0.40537 4.98688
28 3WQT ANP 0.000000002468 0.6405 5.51181
29 4BGB ADP 0.0003645 0.48954 5.84615
30 4PKG ATP 0.000000002584 0.68065 6.36605
31 2V52 ATP 0.000000003052 0.63449 6.36605
32 2V51 ATP 0.000000003073 0.63415 6.36605
33 1SQK ADP 0.000000005143 0.58843 6.36605
34 4Z94 ATP 0.00000003046 0.57062 6.36605
35 4B1X ATP 0.000000004011 0.66393 6.38298
36 4B1W ATP 0.000000004429 0.63724 6.38298
37 4B1Y ATP 0.000000005988 0.63203 6.38298
38 4B1V ATP 0.00000002545 0.56189 6.38298
39 4B1V LAB 0.00000003277 0.54074 6.38298
40 4B1X LAB 0.00166 0.46249 6.38298
41 1KXP ATP 0.000000001279 0.69379 6.4
42 4PL8 ATP 0.000000001951 0.6859 6.4
43 2FXU ATP 0.000000243 0.63105 6.4
44 3SJH ATP 0.000000006378 0.62225 6.4
45 3SJH LAR 0.00000003587 0.62225 6.4
46 4H03 ATP 0.0000000216 0.54684 6.4
47 4H03 LAR 0.00000002438 0.53699 6.4
48 3BF1 ADP 0.0002694 0.44722 6.4257
49 2A40 ATP 0.000000001516 0.63661 6.53846
50 2A42 ATP 0.000000001601 0.63595 6.53846
51 2A3Z ATP 0.000000001773 0.63417 6.53846
52 2D1K ATP 0.000000005854 0.61438 6.53846
53 4EHU ANP 0.000001188 0.54776 6.88406
54 3ZEU AGS 0.00001861 0.48852 6.92641
55 3ZEU ADP 0.00002791 0.47005 6.92641
56 3MN6 ATP 0.000000004366 0.66237 7.48663
57 3MN9 ATP 0.000000002493 0.62888 7.48663
58 3U4L ATP 0.000000004974 0.62666 7.85714
59 2D0O ADP 0.0000004365 0.61532 7.87402
60 4PL7 ATP 0.001379 0.42687 7.87402
61 2PAV ATP 0.00000002374 0.63205 7.91367
62 2Q97 ATP 0.00002459 0.52978 8.52713
63 3MN7 ATP 0.000000003564 0.64097 9.18367
64 2FF3 ATP 0.000000001225 0.63972 9.33333
65 2FF6 ATP 0.000000001274 0.63879 9.33333
66 2ZGY GDP 0.00000003331 0.64096 9.375
67 4A62 ANP 0.0000008703 0.5592 9.375
68 4DHY GLC 0.002768 0.42032 9.44882
69 1T44 ATP 0.00000000149 0.63635 9.52381
70 2IVN ANP 0.00008123 0.46025 10
71 4PKI ATP 0.000000001978 0.63245 10.1852
72 3CIP ATP 0.0000001461 0.45817 10.9375
73 4CBX ATP 0.000000001581 0.68982 11.0236
74 4CBU ATP 0.00000001772 0.60978 11.0236
75 1YAG ATP 0.000000008502 0.63474 11.2
76 2YCH ATP 0.000000004566 0.65345 11.6711
77 3U9Z ADP 0.000000002996 0.69636 12.069
78 4EFH ADP 0.000000001034 0.6217 12.1212
79 5LJW ANP 0.000000005174 0.5875 13.8329
80 5LY3 ADP 0.0000004066 0.59324 13.9108
81 3AD8 FAD 0.03249 0.40162 15.1515
82 3AD8 PYC 0.03249 0.40162 15.1515
83 2PBD ATP 0.000000001119 0.6414 20.9302
84 3MN5 ATP 0.000000003386 0.63279 21.0526
85 4FE2 ADP 0.01648 0.40412 22.7451
86 4CZG QH3 0.000000009896 0.65896 31.3218
87 4CZG ADP 0.000000008842 0.65896 31.3218
Pocket No.: 2; Query (leader) PDB : 2BUP; Ligand: ATP; Similar sites found: 96
This union binding pocket(no: 2) in the query (biounit: 2bup.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TUU AMP 0.0157 0.41313 1.5748
2 2BKX F6R 0.01298 0.4054 1.65289
3 3AAQ ARU 0.0004781 0.46049 1.983
4 3WMX THR 0.0006615 0.46295 2.23464
5 1I7M PUT 0.01147 0.40346 2.24719
6 4BR5 ANP 0.00004933 0.43015 2.3622
7 5U7W ADE 0.03274 0.40288 2.3622
8 2EB5 OXL 0.03156 0.40262 2.62172
9 5HTX ADP 0.0001908 0.50337 2.62467
10 2R4J 13P 0.01793 0.40579 2.62467
11 4RW3 PLM 0.01022 0.43831 2.64901
12 4RW3 SHV 0.004588 0.43678 2.64901
13 2QV7 ADP 0.01086 0.40543 2.67062
14 2G2Y MLI 0.02823 0.40253 2.92208
15 4MO4 ACP 0.003039 0.41863 2.96496
16 3LM9 ADP 0.001219 0.45857 2.98013
17 2UYT LRH 0.0002312 0.42317 3.14961
18 2UYT ADP 0.0002312 0.42317 3.14961
19 1WDI CIT 0.01663 0.41828 3.18841
20 5EOU ATP 0.0000000372 0.5936 3.22581
21 4ZLU 4PW 0.0000529 0.49851 3.41207
22 4ZLU ADP 0.0000529 0.49851 3.41207
23 3VGL ANP 0.0001327 0.49325 3.42679
24 4A2B AGS 0.000001267 0.53576 3.67454
25 4A2A ATP 0.000001161 0.53069 3.67454
26 2E2P ADP 0.003501 0.43218 3.67893
27 2G50 PYR 0.02312 0.40847 3.93701
28 4YDU ADP 0.00007991 0.46875 4.21941
29 3II1 BGC 0.01243 0.41555 4.46194
30 1UKG MMA 0.02877 0.40537 4.98688
31 2UVO NDG 0.02295 0.41017 5.26316
32 3WQT ANP 0.000000002468 0.6405 5.51181
33 4BGB ADP 0.0003645 0.48954 5.84615
34 1SQK ADP 0.000000005143 0.69554 6.36605
35 4PKG ATP 0.000000002584 0.68065 6.36605
36 2V51 ATP 0.000000003073 0.6688 6.36605
37 2V52 ATP 0.000000003052 0.63449 6.36605
38 4Z94 ATP 0.00000003046 0.57062 6.36605
39 4B1X ATP 0.000000004011 0.66393 6.38298
40 4B1W ATP 0.000000004429 0.654 6.38298
41 4B1Y ATP 0.000000005988 0.64859 6.38298
42 4B1V ATP 0.00000002545 0.56189 6.38298
43 4B1V LAB 0.00000003277 0.54074 6.38298
44 4B1X LAB 0.00166 0.46249 6.38298
45 4B1Y LAB 0.001757 0.46125 6.38298
46 4B1W LAB 0.01574 0.40896 6.38298
47 1KXP ATP 0.000000001279 0.69379 6.4
48 4PL8 ATP 0.000000001951 0.6859 6.4
49 2FXU ATP 0.000000243 0.63105 6.4
50 3SJH ATP 0.000000006378 0.62225 6.4
51 3SJH LAR 0.00000003587 0.62225 6.4
52 4H03 ATP 0.0000000216 0.54684 6.4
53 4H03 LAR 0.00000002438 0.53699 6.4
54 3BF1 ADP 0.0002694 0.45624 6.4257
55 2A3Z ATP 0.000000001773 0.68768 6.53846
56 2D1K ATP 0.000000005854 0.66537 6.53846
57 2A40 ATP 0.000000001516 0.63661 6.53846
58 2A42 ATP 0.000000001601 0.63595 6.53846
59 4EHU ANP 0.000001188 0.54776 6.88406
60 3ZEU AGS 0.00001861 0.48852 6.92641
61 3ZEU ADP 0.00002791 0.47005 6.92641
62 3MN9 ATP 0.000000002493 0.68132 7.48663
63 3MN6 ATP 0.000000004366 0.66237 7.48663
64 3U4L ATP 0.000000004974 0.65999 7.85714
65 2D0O ADP 0.0000004365 0.61532 7.87402
66 4PL7 ATP 0.001379 0.42687 7.87402
67 2PAV ATP 0.00000002374 0.555 7.91367
68 1VBO MAN MAN MAN 0.02499 0.40462 8.05369
69 2Q97 ATP 0.000000005493 0.63376 8.52713
70 3MN7 ATP 0.000000003564 0.6579 9.18367
71 2FF6 ATP 0.000000001274 0.69386 9.33333
72 2FF3 ATP 0.000000001225 0.63972 9.33333
73 2ZGY GDP 0.00000003331 0.64096 9.375
74 4A62 ANP 0.0000008703 0.5592 9.375
75 4DHY GLC 0.002768 0.42032 9.44882
76 1T44 ATP 0.00000000149 0.69093 9.52381
77 3KO0 TFP 0.01565 0.42353 9.90099
78 2IVN ANP 0.00008123 0.46025 10
79 4PKI ATP 0.000000001978 0.68564 10.1852
80 3CIP ATP 0.0000001461 0.45817 10.9375
81 4CBX ATP 0.000000001581 0.68982 11.0236
82 4CBU ATP 0.00000001772 0.60978 11.0236
83 1YAG ATP 0.000000008502 0.63474 11.2
84 2YCH ATP 0.000000004566 0.65345 11.6711
85 3U9Z ADP 0.000000002996 0.69636 12.069
86 4EFH ADP 0.000000001034 0.6217 12.1212
87 3WXL ADP 0.01732 0.41167 12.5984
88 5LJW ANP 0.000000005174 0.5875 13.8329
89 5LY3 ADP 0.0000004066 0.59324 13.9108
90 3AD8 PYC 0.03249 0.40162 15.1515
91 3AD8 FAD 0.03249 0.40162 15.1515
92 2PBD ATP 0.000000001119 0.69628 20.9302
93 3MN5 ATP 0.000000003386 0.63279 21.0526
94 4FE2 ADP 0.01648 0.40412 22.7451
95 4CZG ADP 0.000000008842 0.65896 31.3218
96 4CZG QH3 0.000000009896 0.65896 31.3218
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