Receptor
PDB id Resolution Class Description Source Keywords
1NGJ 2.1 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
ANP A:486;
Valid;
none;
submit data
506.196 C10 H17 N6 O12 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: ANP; Similar ligands found: 358
No: Ligand ECFP6 Tc MDL keys Tc
1 ANP 1 1
2 A2D 0.810811 0.945205
3 B4P 0.802632 0.945205
4 ADP 0.802632 0.972222
5 AP5 0.802632 0.945205
6 BA3 0.789474 0.945205
7 AU1 0.782051 1
8 ATP 0.772152 0.972222
9 AN2 0.769231 0.986111
10 AQP 0.7625 0.972222
11 5FA 0.7625 0.972222
12 M33 0.759494 0.932432
13 MAP 0.752941 0.972973
14 ACP 0.75 0.945946
15 APR 0.740741 0.945205
16 AR6 0.740741 0.945205
17 ACQ 0.73494 0.945946
18 AD9 0.731707 0.945946
19 SAP 0.731707 0.921053
20 AGS 0.731707 0.921053
21 AMP 0.723684 0.944444
22 A 0.723684 0.944444
23 ATF 0.717647 0.933333
24 ADX 0.716049 0.851852
25 CA0 0.716049 0.92
26 50T 0.707317 0.932432
27 PRX 0.698795 0.87013
28 ABM 0.696203 0.893333
29 AMP MG 0.683544 0.868421
30 AP2 0.679012 0.933333
31 A12 0.679012 0.933333
32 APC 0.678571 0.933333
33 TAT 0.674419 0.933333
34 A22 0.674157 0.958904
35 SRA 0.670886 0.894737
36 SRP 0.670455 0.883117
37 5AL 0.666667 0.906667
38 ADQ 0.659341 0.92
39 A1R 0.659341 0.884615
40 ADP MG 0.654762 0.881579
41 3OD 0.648936 0.92
42 BIS 0.648936 0.909091
43 5SV 0.648352 0.82716
44 BEF ADP 0.647059 0.858974
45 ADP BEF 0.647059 0.858974
46 OAD 0.645161 0.92
47 25L 0.642105 0.958904
48 AMO 0.641304 0.907895
49 G5P 0.636364 0.897436
50 DLL 0.634409 0.906667
51 AHX 0.634409 0.897436
52 00A 0.634409 0.860759
53 ANP MG 0.633333 0.921053
54 ADV 0.632184 0.907895
55 ADP PO3 0.632184 0.917808
56 RBY 0.632184 0.907895
57 NB8 0.631579 0.897436
58 25A 0.630435 0.945205
59 8QN 0.630435 0.906667
60 OOB 0.630435 0.906667
61 G3A 0.626263 0.897436
62 ATP MG 0.625 0.881579
63 4AD 0.623656 0.896104
64 PAJ 0.623656 0.8625
65 LAD 0.621053 0.839506
66 1ZZ 0.614583 0.819277
67 TXA 0.614583 0.907895
68 ME8 0.614583 0.819277
69 GTA 0.613861 0.864198
70 3UK 0.610526 0.894737
71 SON 0.604651 0.907895
72 ADP ALF 0.604396 0.848101
73 ALF ADP 0.604396 0.848101
74 WAQ 0.604167 0.860759
75 PR8 0.604167 0.829268
76 4UV 0.6 0.871795
77 GAP 0.6 0.87013
78 FYA 0.597938 0.881579
79 PTJ 0.597938 0.873418
80 ADP VO4 0.597826 0.906667
81 VO4 ADP 0.597826 0.906667
82 UP5 0.596154 0.896104
83 YAP 0.59596 0.871795
84 FA5 0.59596 0.883117
85 PAP 0.595506 0.958333
86 A4P 0.59434 0.823529
87 XAH 0.59 0.841463
88 4UU 0.588235 0.871795
89 AFH 0.588235 0.8625
90 9SN 0.585859 0.85
91 2A5 0.58427 0.894737
92 T5A 0.583333 0.821429
93 NAI 0.580952 0.884615
94 ITT 0.579545 0.917808
95 ATR 0.577778 0.944444
96 OMR 0.575472 0.831325
97 5AS 0.574713 0.781609
98 YLP 0.571429 0.8
99 48N 0.571429 0.873418
100 AP0 0.570093 0.873418
101 4TC 0.570093 0.873418
102 7D3 0.569767 0.881579
103 ADJ 0.568807 0.831325
104 GNP 0.568421 0.922078
105 DAL AMP 0.568421 0.881579
106 NXX 0.566038 0.907895
107 TXD 0.566038 0.884615
108 NAX 0.566038 0.851852
109 4UW 0.566038 0.839506
110 6V0 0.566038 0.873418
111 DND 0.566038 0.907895
112 XYA 0.565789 0.821918
113 ADN 0.565789 0.821918
114 RAB 0.565789 0.821918
115 AOC 0.564706 0.8
116 7D4 0.561798 0.881579
117 ADP BMA 0.561224 0.894737
118 TXE 0.560748 0.884615
119 TYM 0.560748 0.883117
120 YLB 0.555556 0.8
121 YLC 0.555556 0.819277
122 139 0.554545 0.851852
123 5N5 0.551282 0.797297
124 JB6 0.55 0.860759
125 LAQ 0.54717 0.819277
126 MYR AMP 0.544554 0.797619
127 A4D 0.544304 0.797297
128 5CD 0.544304 0.783784
129 7MD 0.542857 0.864198
130 6AD 0.542553 0.886076
131 A2R 0.541667 0.958904
132 UPA 0.541284 0.884615
133 YLA 0.540541 0.8
134 A A 0.54 0.918919
135 COD 0.539823 0.793103
136 BTX 0.539823 0.821429
137 G5A 0.537634 0.781609
138 CNA 0.535714 0.907895
139 AYB 0.535714 0.790698
140 3DH 0.535714 0.753247
141 BT5 0.535088 0.811765
142 ATP A A A 0.533981 0.905405
143 IOT 0.531532 0.811765
144 MTA 0.53012 0.753247
145 3AM 0.529412 0.90411
146 A3P 0.52809 0.944444
147 NAD 0.526316 0.906667
148 PPS 0.526316 0.851852
149 EP4 0.52439 0.734177
150 7D5 0.52381 0.855263
151 AMP DBH 0.52381 0.87013
152 J7C 0.522727 0.75
153 A5A 0.520833 0.809524
154 EAD 0.520661 0.851852
155 TSB 0.520408 0.821429
156 AHZ 0.518519 0.797619
157 M2T 0.518072 0.716049
158 DTA 0.518072 0.766234
159 A3D 0.517241 0.894737
160 6RE 0.517241 0.740741
161 YLY 0.516949 0.790698
162 SSA 0.515464 0.802326
163 NA7 0.514852 0.933333
164 TYR AMP 0.514286 0.858974
165 AR6 AR6 0.514019 0.893333
166 7MC 0.513514 0.843373
167 A2P 0.511111 0.930556
168 52H 0.510204 0.781609
169 VMS 0.510204 0.790698
170 54H 0.510204 0.790698
171 TAD 0.509259 0.8625
172 NAQ 0.508333 0.85
173 A3N 0.505618 0.766234
174 AV2 0.505155 0.893333
175 5CA 0.50505 0.802326
176 53H 0.50505 0.781609
177 ARU 0.504951 0.839506
178 ARG AMP 0.504587 0.809524
179 ZID 0.504132 0.894737
180 P1H 0.504 0.831325
181 3AT 0.5 0.945205
182 NAE 0.5 0.871795
183 AVV 0.5 0.873418
184 P5A 0.495146 0.747253
185 DSZ 0.49505 0.802326
186 LSS 0.49505 0.764045
187 NSS 0.49505 0.802326
188 N0B 0.491803 0.8
189 AF3 ADP 3PG 0.491071 0.817073
190 LA8 ALF 3PG 0.491071 0.817073
191 ALF ADP 3PG 0.491071 0.817073
192 NVA LMS 0.490196 0.764045
193 DAT 0.489362 0.881579
194 IMO 0.488889 0.90411
195 ZAS 0.488636 0.792208
196 FDA 0.488372 0.813953
197 NAJ PZO 0.487395 0.85
198 4TA 0.487179 0.788235
199 LPA AMP 0.486486 0.797619
200 LEU LMS 0.485437 0.764045
201 DTP 0.484536 0.881579
202 V3L 0.484536 0.945205
203 GJV 0.483516 0.731707
204 S4M 0.483516 0.651685
205 DZD 0.483051 0.8625
206 2AM 0.482759 0.917808
207 5AD 0.481013 0.726027
208 KAA 0.480769 0.755556
209 GSU 0.480769 0.781609
210 NDE 0.480315 0.907895
211 M24 0.479339 0.851852
212 MAO 0.478261 0.761905
213 DSH 0.477778 0.707317
214 NEC 0.477778 0.727273
215 FAD 0.477273 0.831325
216 FAS 0.477273 0.831325
217 RGT 0.476636 0.933333
218 0WD 0.474576 0.897436
219 G A A A 0.474576 0.85
220 FNK 0.474074 0.786517
221 5X8 0.473684 0.74359
222 6FA 0.473282 0.821429
223 FB0 0.472868 0.786517
224 NDC 0.472868 0.85
225 YSA 0.472222 0.781609
226 7DD 0.468085 0.958333
227 OVE 0.466667 0.881579
228 NAD IBO 0.466102 0.848101
229 MHZ 0.463158 0.701149
230 A3G 0.461538 0.779221
231 6C6 0.459184 0.858974
232 U A G G 0.458333 0.860759
233 SFG 0.458333 0.730769
234 7D7 0.45679 0.723684
235 128 0.45614 0.8
236 SFD 0.455224 0.736842
237 DDS 0.454545 0.855263
238 GDP 0.454545 0.896104
239 6IA 0.454545 0.817073
240 NJP 0.453782 0.921053
241 ODP 0.453782 0.886076
242 7DT 0.453608 0.958333
243 A7D 0.452632 0.75641
244 Z5A 0.452381 0.802326
245 WSA 0.452174 0.790698
246 7C5 0.45045 0.797468
247 FAY 0.449275 0.841463
248 NDP 0.449153 0.897436
249 A5D 0.44898 0.766234
250 SA8 0.44898 0.690476
251 NAJ PYZ 0.448 0.851852
252 71V 0.446809 0.884615
253 GGZ 0.446602 0.804878
254 RFL 0.446043 0.802326
255 2SA 0.445545 0.907895
256 AMP NAD 0.444444 0.858974
257 GP3 0.444444 0.897436
258 SAI 0.444444 0.716049
259 SAH 0.444444 0.725
260 A A A 0.443396 0.881579
261 PO4 PO4 A A A A PO4 0.443396 0.878378
262 4YB 0.442478 0.764045
263 GTP 0.441176 0.896104
264 SMM 0.441176 0.670455
265 S7M 0.441176 0.674419
266 Y3J 0.440476 0.706667
267 SAM 0.44 0.674419
268 649 0.439655 0.747253
269 12D 0.438596 0.809524
270 A3S 0.4375 0.789474
271 NPW 0.436975 0.864198
272 GCP 0.436893 0.873418
273 AAT 0.435644 0.690476
274 EEM 0.435644 0.674419
275 GNH 0.435644 0.909091
276 DCA 0.435484 0.804598
277 ETB 0.435484 0.813953
278 N6P 0.433962 0.890411
279 TXP 0.433333 0.897436
280 NZQ 0.433333 0.886076
281 PGS 0.43299 0.860759
282 APU 0.432203 0.871795
283 PUA 0.432 0.8625
284 62F 0.431655 0.841463
285 F2N 0.431507 0.795455
286 DA 0.430108 0.855263
287 D5M 0.430108 0.855263
288 J7V 0.429688 0.813953
289 NIA 0.428571 0.848101
290 6K6 0.428571 0.905405
291 A3T 0.428571 0.8
292 0T1 0.428571 0.804598
293 COA 0.428571 0.804598
294 P5F 0.427586 0.804598
295 AAM 0.425532 0.944444
296 0UM 0.424528 0.682353
297 G1R 0.423077 0.884615
298 AMZ 0.422222 0.891892
299 C2R 0.422222 0.88
300 A U 0.420168 0.848101
301 IDP 0.42 0.894737
302 GSP 0.419048 0.851852
303 COS 0.418605 0.786517
304 CAO 0.418605 0.777778
305 AMX 0.418605 0.813953
306 30N 0.418605 0.736842
307 DG1 0.418605 0.897436
308 1DG 0.418605 0.897436
309 TM1 0.418182 0.797619
310 A6D 0.416667 0.746988
311 K15 0.416667 0.666667
312 V1N 0.415929 0.893333
313 SCO 0.415385 0.804598
314 CMX 0.415385 0.804598
315 GEK 0.415094 0.719512
316 NHD 0.414634 0.881579
317 XNP 0.414634 0.851852
318 AIR 0.413793 0.876712
319 COK 0.413534 0.786517
320 G2R 0.412844 0.8625
321 FCX 0.412214 0.777778
322 FAM 0.412214 0.786517
323 ACO 0.412214 0.777778
324 NAP 0.410853 0.92
325 CNV FAD 0.409722 0.775281
326 FA9 0.409396 0.843373
327 SXZ 0.409091 0.694118
328 HAX 0.409091 0.806818
329 PLP AAD 0.408 0.744444
330 TAP 0.407692 0.884615
331 2MC 0.407407 0.752688
332 62X 0.407407 0.651685
333 GKE 0.40708 0.8625
334 GDD 0.40708 0.8625
335 GDC 0.40708 0.8625
336 FYN 0.406015 0.804598
337 3KK 0.406015 0.786517
338 U G A 0.405797 0.819277
339 NA0 0.40458 0.907895
340 101 0.404255 0.855263
341 G 0.40404 0.883117
342 5GP 0.40404 0.883117
343 MGP 0.403846 0.8625
344 MCD 0.402985 0.786517
345 OXK 0.402985 0.786517
346 CA6 0.402985 0.714286
347 SOP 0.402985 0.786517
348 3AD 0.402299 0.783784
349 S8M 0.401869 0.78481
350 YE1 0.40146 0.795455
351 1VU 0.4 0.777778
352 2VA 0.4 0.779221
353 CMC 0.4 0.786517
354 7RP 0.4 0.902778
355 GMV 0.4 0.873418
356 6G0 0.4 0.8625
357 CO6 0.4 0.786517
358 NMX 0.4 0.782609
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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