Receptor
PDB id Resolution Class Description Source Keywords
5ETP 1.05 Å EC: 2.7.6.3 E. COLI 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE WITH AMPCPP AND INHIBITOR AT 1.05 ANGSTROM RESOLUTION ESCHERICHIA COLI INHIBITOR COMPLEX AMPCPP PYROPHOSPHOKINASE TRANSFERASE- TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE SELECTIVE BINDING OF INHIB 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE STAPHYLOCOCCUS AUREUS AND ESCHERICHIA COLI. J.MED.CHEM. V. 59 5248 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:206;
A:208;
A:207;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
22.99 Na [Na+]
CA A:205;
A:203;
A:202;
A:204;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:210;
Invalid;
none;
submit data
35.453 Cl [Cl-]
5RZ A:209;
Valid;
none;
Kd = 0.7 uM
380.22 C13 H10 Br N5 O2 S c1cc(...
APC A:201;
Valid;
Atoms found MORE than expected: % Diff = 2;
submit data
505.208 C11 H18 N5 O12 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TMM 1.25 Å EC: 2.7.6.3 CRYSTAL STRUCTURE OF TERNARY COMPLEX OF E.COLI HPPK(W89A) WI MGAMPCPP AND 6-HYDROXYMETHYLPTERIN ESCHERICHIA COLI PYROPHOSPHOKINASE PYROPHOSPHORYL TRANSFER CATALYTIC MECHANFOLATE HPPK PTERIN 6-HYDROXYMETHYL-78-DIHYDROPTERIN 6-HYDROXYMETHYLPTERIN TERNARY COMPLEX SUBSTRATE SPECIFICITYRELEASE ANTIMICROBIAL AGENT DRUG DESIGN TRANSFERASE
Ref.: IS THE CRITICAL ROLE OF LOOP 3 OF ESCHERICHIA COLI 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE CATALYSIS DUE TO LOOP-3 RESIDUES ARGININE-84 AND TRYPTOPHAN-89? SITE-DIRECTED MUTAGENESIS, BIOCHEMIC CRYSTALLOGRAPHIC STUDIES. BIOCHEMISTRY
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3HD1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
2 5ETO Kd = 2.7 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
3 1HQ2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
4 3HT0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
5 4M5J Kd = 14.5 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
6 5ETP Kd = 0.7 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
7 1DY3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5ETM Kd = 3.9 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
9 3HSG - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
10 5ETN Kd = 4.3 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
11 4M5M Kd = 18 uM DX4 C5 H5 N5 S c1[nH]c2c(....
12 1EX8 Kd = 0.47 uM A4P C17 H24 N10 O17 P4 c1nc(c2c(n....
13 4M5H Kd = 29.2 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
14 1EQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 3UDE - J1B C26 H38 N12 O4 S CC1(C(=NC2....
16 1Q0N - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
17 1RU2 Kd = 18 uM HHR C7 H7 N5 O2 c1c(nc2c(n....
18 3UD5 - J1A C24 H32 N12 O4 S c1c(nc2c(n....
19 4M5K Kd = 5.9 uM YH3 C14 H13 N5 O2 S Cc1cccc(c1....
20 4M5G Kd = 9.7 uM YH1 C13 H11 N5 O2 S c1ccc(cc1)....
21 5ETK Kd = 50 uM 5RU C12 H10 F N5 O S c1ccc(c(c1....
22 3IP0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
23 3ILO - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
24 3HD2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
25 4M5N Kd = 7.5 uM YH7 C5 H5 N5 S C1=NC2=C(N....
26 1RB0 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
27 5ETL Kd = 23 uM 5RV C13 H10 N6 O S c1ccc(c(c1....
28 4M5I Kd = 6.7 uM YH6 C14 H13 N5 O2 S Cc1ccc(cc1....
29 4F7V Kd = 4.16 uM J1D C23 H30 N12 O8 S CC1(C(=NC2....
30 1RU1 Kd = 18 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
31 3KUH - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
32 1F9H - PH2 C7 H9 N5 O2 C1C(=NC2=C....
33 3UDV Kd = 2.55 uM J1C C26 H36 N12 O5 S CC1(C(=NC2....
34 1RAO - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
35 1TMM Kd = 0.23 uM APC C11 H18 N5 O12 P3 c1nc(c2c(n....
36 4M5L Kd = 18.9 uM YH4 C14 H13 N5 O2 S Cc1ccccc1C....
70% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3HD1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
2 5ETO Kd = 2.7 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
3 1HQ2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
4 3HT0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
5 4M5J Kd = 14.5 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
6 5ETP Kd = 0.7 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
7 1DY3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5ETM Kd = 3.9 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
9 3HSG - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
10 5ETN Kd = 4.3 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
11 4M5M Kd = 18 uM DX4 C5 H5 N5 S c1[nH]c2c(....
12 1EX8 Kd = 0.47 uM A4P C17 H24 N10 O17 P4 c1nc(c2c(n....
13 4M5H Kd = 29.2 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
14 1EQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 3UDE - J1B C26 H38 N12 O4 S CC1(C(=NC2....
16 1Q0N - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
17 1RU2 Kd = 18 uM HHR C7 H7 N5 O2 c1c(nc2c(n....
18 3UD5 - J1A C24 H32 N12 O4 S c1c(nc2c(n....
19 4M5K Kd = 5.9 uM YH3 C14 H13 N5 O2 S Cc1cccc(c1....
20 4M5G Kd = 9.7 uM YH1 C13 H11 N5 O2 S c1ccc(cc1)....
21 5ETK Kd = 50 uM 5RU C12 H10 F N5 O S c1ccc(c(c1....
22 3IP0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
23 3ILO - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
24 3HD2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
25 4M5N Kd = 7.5 uM YH7 C5 H5 N5 S C1=NC2=C(N....
26 1RB0 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
27 5ETL Kd = 23 uM 5RV C13 H10 N6 O S c1ccc(c(c1....
28 4M5I Kd = 6.7 uM YH6 C14 H13 N5 O2 S Cc1ccc(cc1....
29 4F7V Kd = 4.16 uM J1D C23 H30 N12 O8 S CC1(C(=NC2....
30 1RU1 Kd = 18 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
31 3KUH - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
32 1F9H - PH2 C7 H9 N5 O2 C1C(=NC2=C....
33 3UDV Kd = 2.55 uM J1C C26 H36 N12 O5 S CC1(C(=NC2....
34 1RAO - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
35 1TMM Kd = 0.23 uM APC C11 H18 N5 O12 P3 c1nc(c2c(n....
36 4M5L Kd = 18.9 uM YH4 C14 H13 N5 O2 S Cc1ccccc1C....
37 2QX0 Kd = 0.78 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
38 1CBK - ROI C8 H11 N5 O2 CC1(C(=NC2....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3HD1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
2 5ETO Kd = 2.7 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
3 1HQ2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
4 3HT0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
5 4M5J Kd = 14.5 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
6 5ETP Kd = 0.7 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
7 1DY3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5ETM Kd = 3.9 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
9 3HSG - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
10 5ETN Kd = 4.3 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
11 4M5M Kd = 18 uM DX4 C5 H5 N5 S c1[nH]c2c(....
12 1EX8 Kd = 0.47 uM A4P C17 H24 N10 O17 P4 c1nc(c2c(n....
13 4M5H Kd = 29.2 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
14 1EQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 3UDE - J1B C26 H38 N12 O4 S CC1(C(=NC2....
16 1Q0N - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
17 1RU2 Kd = 18 uM HHR C7 H7 N5 O2 c1c(nc2c(n....
18 3UD5 - J1A C24 H32 N12 O4 S c1c(nc2c(n....
19 4M5K Kd = 5.9 uM YH3 C14 H13 N5 O2 S Cc1cccc(c1....
20 4M5G Kd = 9.7 uM YH1 C13 H11 N5 O2 S c1ccc(cc1)....
21 5ETK Kd = 50 uM 5RU C12 H10 F N5 O S c1ccc(c(c1....
22 3IP0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
23 3ILO - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
24 3HD2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
25 4M5N Kd = 7.5 uM YH7 C5 H5 N5 S C1=NC2=C(N....
26 1RB0 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
27 5ETL Kd = 23 uM 5RV C13 H10 N6 O S c1ccc(c(c1....
28 4M5I Kd = 6.7 uM YH6 C14 H13 N5 O2 S Cc1ccc(cc1....
29 4F7V Kd = 4.16 uM J1D C23 H30 N12 O8 S CC1(C(=NC2....
30 1RU1 Kd = 18 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
31 3KUH - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
32 1F9H - PH2 C7 H9 N5 O2 C1C(=NC2=C....
33 3UDV Kd = 2.55 uM J1C C26 H36 N12 O5 S CC1(C(=NC2....
34 1RAO - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
35 1TMM Kd = 0.23 uM APC C11 H18 N5 O12 P3 c1nc(c2c(n....
36 4M5L Kd = 18.9 uM YH4 C14 H13 N5 O2 S Cc1ccccc1C....
37 2QX0 Kd = 0.78 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
38 1CBK - ROI C8 H11 N5 O2 CC1(C(=NC2....
39 4AD6 Kd = 16.7 uM GSY C7 H9 N5 O2 S C(CO)n1c2c....
40 5ETQ Kd = 0.33 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
41 5ETR Kd = 0.3 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
42 4CRJ Kd = 1.1 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
43 4CWB Kd = 0.81 uM X6L C19 H15 N5 O2 S c1ccc(cc1)....
44 5ETS Kd = 1.24 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
45 3QBC Kd = 12.8 uM B55 C5 H5 N5 O S c12c([nH]c....
46 5ETT Kd = 0.59 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
47 5ETV Kd = 0.57 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5RZ; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 5RZ 1 1
2 YH5 0.753623 0.852941
3 YH1 0.746269 0.935484
4 X6L 0.702703 0.920635
5 YH3 0.631579 0.920635
6 5RX 0.474359 0.904762
7 YH2 0.45679 0.857143
8 5RU 0.45679 0.890625
9 5RY 0.447059 0.876923
10 YH6 0.440476 0.890625
Ligand no: 2; Ligand: APC; Similar ligands found: 330
No: Ligand ECFP6 Tc MDL keys Tc
1 APC 1 1
2 ACQ 0.831169 0.986301
3 A12 0.821918 1
4 AP2 0.821918 1
5 ADV 0.805195 0.972973
6 RBY 0.805195 0.972973
7 A 0.777778 0.931507
8 AMP 0.777778 0.931507
9 ADP 0.763158 0.958904
10 ACP 0.75641 0.986301
11 A2D 0.746667 0.932432
12 AP5 0.74026 0.932432
13 B4P 0.74026 0.932432
14 ATP 0.734177 0.958904
15 BA3 0.727273 0.932432
16 AQP 0.725 0.958904
17 5FA 0.725 0.958904
18 ABM 0.723684 0.881579
19 AMP MG 0.710526 0.857143
20 AN2 0.708861 0.945946
21 M33 0.7 0.92
22 TAT 0.698795 0.921053
23 SRA 0.697368 0.883117
24 AR6 0.682927 0.932432
25 APR 0.682927 0.932432
26 ADP MG 0.679012 0.87013
27 CA0 0.679012 0.907895
28 AU1 0.679012 0.933333
29 ADX 0.679012 0.841463
30 ANP 0.678571 0.933333
31 ADP PO3 0.674699 0.905405
32 SAP 0.674699 0.909091
33 AGS 0.674699 0.909091
34 AD9 0.674699 0.933333
35 BEF ADP 0.670732 0.848101
36 50T 0.670732 0.92
37 ADP BEF 0.670732 0.848101
38 ATP MG 0.666667 0.87013
39 PRX 0.662651 0.858974
40 ATF 0.643678 0.921053
41 MAP 0.640449 0.909091
42 A22 0.640449 0.945946
43 GAP 0.639535 0.858974
44 TAD 0.632653 0.923077
45 5AL 0.632184 0.894737
46 SON 0.626506 0.946667
47 ADQ 0.626374 0.907895
48 ADP ALF 0.625 0.8375
49 ALF ADP 0.625 0.8375
50 ANP MG 0.617977 0.860759
51 SRP 0.617977 0.896104
52 ADP VO4 0.617977 0.894737
53 VO4 ADP 0.617977 0.894737
54 25A 0.615385 0.932432
55 RAB 0.611111 0.810811
56 XYA 0.611111 0.810811
57 ADN 0.611111 0.810811
58 25L 0.610526 0.945946
59 A1R 0.608696 0.922078
60 4AD 0.608696 0.909091
61 DAL AMP 0.604396 0.87013
62 5SV 0.597826 0.839506
63 8QN 0.597826 0.894737
64 OOB 0.597826 0.894737
65 ADP BMA 0.595745 0.883117
66 OAD 0.595745 0.907895
67 PAJ 0.591398 0.851852
68 AMO 0.591398 0.921053
69 AOC 0.585366 0.789474
70 DLL 0.585106 0.894737
71 AHX 0.585106 0.886076
72 00A 0.585106 0.85
73 BIS 0.583333 0.897436
74 3OD 0.583333 0.907895
75 PTJ 0.583333 0.8625
76 3UK 0.578947 0.883117
77 DZD 0.577982 0.923077
78 5AS 0.576471 0.752809
79 5N5 0.573333 0.786667
80 PR8 0.572917 0.864198
81 WAQ 0.572917 0.897436
82 LAD 0.572917 0.875
83 4TC 0.571429 0.910256
84 ME8 0.56701 0.831325
85 TXA 0.56701 0.896104
86 1ZZ 0.56701 0.831325
87 FYA 0.56701 0.894737
88 NB8 0.56701 0.886076
89 5CD 0.565789 0.773333
90 A4D 0.565789 0.786667
91 ATP A A A 0.565657 0.893333
92 A3P 0.564706 0.931507
93 7D5 0.5625 0.868421
94 PAP 0.561798 0.945205
95 MYR AMP 0.561224 0.809524
96 G5P 0.558824 0.886076
97 M2T 0.556962 0.707317
98 A A 0.556701 0.906667
99 9SN 0.555556 0.839506
100 G2P 0.553191 0.923077
101 7D3 0.552941 0.894737
102 TXD 0.552381 0.873418
103 UP5 0.552381 0.884615
104 JB6 0.55102 0.873418
105 2A5 0.550562 0.907895
106 FA5 0.55 0.896104
107 YAP 0.55 0.884615
108 G3A 0.54902 0.886076
109 3AM 0.548781 0.891892
110 A2P 0.546512 0.917808
111 7D4 0.545455 0.894737
112 XAH 0.544554 0.853659
113 TYR AMP 0.544554 0.848101
114 ATR 0.544444 0.931507
115 EP4 0.544304 0.725
116 AFH 0.543689 0.875
117 4UV 0.539216 0.860759
118 G5A 0.538462 0.772727
119 GTA 0.538462 0.853659
120 NAI 0.537736 0.873418
121 DTA 0.5375 0.779221
122 3DH 0.536585 0.74359
123 AHZ 0.533333 0.788235
124 ARG AMP 0.533333 0.821429
125 LAQ 0.533333 0.831325
126 MTA 0.530864 0.74359
127 AR6 AR6 0.528846 0.881579
128 7MD 0.528846 0.853659
129 4UU 0.528846 0.860759
130 48N 0.528302 0.886076
131 LPA AMP 0.528302 0.809524
132 ITT 0.52809 0.905405
133 AMP DBH 0.524272 0.858974
134 NAX 0.523364 0.864198
135 DND 0.523364 0.896104
136 NXX 0.523364 0.896104
137 4UW 0.523364 0.829268
138 6V0 0.523364 0.8625
139 IMO 0.523256 0.891892
140 A4P 0.522936 0.813953
141 A5A 0.521277 0.77907
142 TSB 0.520833 0.790698
143 OMR 0.518519 0.843373
144 TXE 0.518519 0.873418
145 2AM 0.518072 0.905405
146 6RE 0.517647 0.753086
147 S4M 0.517241 0.681818
148 V3L 0.516129 0.932432
149 SSA 0.515789 0.793103
150 YLP 0.514019 0.833333
151 AP0 0.513761 0.8625
152 UPA 0.513761 0.873418
153 139 0.513514 0.864198
154 T5A 0.513514 0.855422
155 PPS 0.510638 0.841463
156 A2R 0.510417 0.945946
157 54H 0.510417 0.761364
158 VMS 0.510417 0.761364
159 52H 0.510417 0.752809
160 CNA 0.508929 0.896104
161 ZAS 0.505882 0.7375
162 A3N 0.505747 0.75641
163 J7C 0.505747 0.7625
164 5X8 0.505495 0.75641
165 53H 0.505155 0.752809
166 5CA 0.505155 0.793103
167 ALF ADP 3PG 0.504587 0.829268
168 LA8 ALF 3PG 0.504587 0.829268
169 AF3 ADP 3PG 0.504587 0.829268
170 TYM 0.504587 0.896104
171 IOT 0.504505 0.845238
172 YLC 0.5 0.853659
173 ADJ 0.5 0.843373
174 OVE 0.5 0.87013
175 YLB 0.5 0.833333
176 7MC 0.5 0.833333
177 P5A 0.49505 0.758242
178 NSS 0.494949 0.793103
179 LSS 0.494949 0.755556
180 DSZ 0.494949 0.793103
181 6AD 0.494737 0.875
182 MAO 0.494382 0.77381
183 DSH 0.494253 0.740741
184 A3D 0.491379 0.883117
185 NVA LMS 0.49 0.736264
186 AV2 0.489583 0.881579
187 COD 0.486957 0.825581
188 NAD 0.486957 0.894737
189 4TA 0.486957 0.821429
190 YLA 0.486726 0.833333
191 NA7 0.485149 0.972973
192 LEU LMS 0.485149 0.736264
193 3AT 0.484211 0.958904
194 GJV 0.483146 0.743902
195 AYB 0.482456 0.823529
196 5AD 0.480519 0.716216
197 GSU 0.480392 0.772727
198 KAA 0.480392 0.766667
199 NAD IBO 0.478261 0.8375
200 71V 0.477778 0.873418
201 A3G 0.477273 0.792208
202 7D7 0.474359 0.736842
203 BTX 0.474138 0.855422
204 G A A A 0.474138 0.839506
205 6C6 0.473684 0.896104
206 DAT 0.473118 0.92
207 SFG 0.473118 0.766234
208 YSA 0.471698 0.772727
209 PO4 PO4 A A A A PO4 0.470588 0.866667
210 BT5 0.470085 0.845238
211 AVV 0.47 0.910256
212 SMM 0.469388 0.701149
213 6IA 0.46875 0.829268
214 SAM 0.46875 0.705882
215 DTP 0.46875 0.92
216 A7D 0.467391 0.792208
217 AMP NAD 0.467213 0.848101
218 M24 0.466667 0.819277
219 SA8 0.463158 0.722892
220 A5D 0.463158 0.779221
221 NAE 0.46281 0.860759
222 PGS 0.462366 0.85
223 MHZ 0.462366 0.712644
224 NAJ PZO 0.462185 0.817073
225 DA 0.460674 0.893333
226 D5M 0.460674 0.893333
227 NEC 0.460674 0.717949
228 EAD 0.459677 0.841463
229 2SA 0.459184 0.921053
230 NAQ 0.459016 0.839506
231 NAJ PYZ 0.459016 0.819277
232 SAH 0.458333 0.759494
233 SAI 0.458333 0.75
234 Y3J 0.45679 0.697368
235 A A A 0.456311 0.92
236 AAM 0.455556 0.931507
237 6K6 0.455446 0.893333
238 ZID 0.455285 0.883117
239 4YB 0.454545 0.755556
240 S7M 0.454545 0.705882
241 YLY 0.454545 0.823529
242 PLP AAD 0.453782 0.736264
243 AMZ 0.453488 0.88
244 C2R 0.453488 0.868421
245 Z5A 0.451613 0.772727
246 7DD 0.451613 0.945205
247 A3S 0.451613 0.802632
248 7C5 0.449541 0.7875
249 101 0.449438 0.868421
250 EEM 0.44898 0.705882
251 N6P 0.446602 0.878378
252 ARU 0.446602 0.829268
253 AIR 0.445783 0.864865
254 U A G G 0.445378 0.85
255 P1H 0.445312 0.821429
256 NDE 0.445312 0.896104
257 N0B 0.443548 0.833333
258 A U 0.443478 0.8375
259 NIA 0.443182 0.792683
260 A3T 0.442105 0.789474
261 GEK 0.441176 0.753086
262 GP2 0.438776 0.923077
263 DDS 0.438776 0.868421
264 WSA 0.438596 0.781609
265 7DT 0.4375 0.945205
266 0WD 0.436975 0.886076
267 8BR 0.434783 0.871795
268 AAT 0.434343 0.722892
269 TXP 0.432203 0.886076
270 GGZ 0.431373 0.795181
271 NJP 0.428571 0.909091
272 A6D 0.428571 0.717647
273 FB0 0.427481 0.83908
274 NDC 0.427481 0.8625
275 649 0.426087 0.758242
276 7RA 0.423913 0.918919
277 NDP 0.423729 0.886076
278 0UM 0.423077 0.714286
279 ACK 0.422222 0.826667
280 QQY 0.422222 0.78481
281 RGT 0.422018 0.921053
282 FDA 0.421053 0.825581
283 CC5 0.419753 0.808219
284 ANZ 0.419643 0.771084
285 62X 0.419048 0.681818
286 APU 0.418803 0.860759
287 6FA 0.41791 0.833333
288 128 0.417391 0.75
289 ODP 0.416667 0.875
290 TM1 0.416667 0.747126
291 3AD 0.416667 0.797297
292 K15 0.415094 0.697674
293 2BA 0.414894 0.878378
294 CMP 0.414894 0.864865
295 V1N 0.414414 0.881579
296 S8M 0.413462 0.775
297 7RP 0.413043 0.890411
298 2VA 0.412371 0.769231
299 12D 0.412281 0.758621
300 SFD 0.411765 0.729167
301 NPW 0.411765 0.876543
302 FAS 0.411765 0.843373
303 2FA 0.411765 0.782051
304 FAD 0.411765 0.843373
305 QQX 0.411111 0.775
306 62F 0.410072 0.853659
307 FAI 0.408602 0.88
308 RMB 0.408602 0.837838
309 AS 0.408602 0.848101
310 NZQ 0.408333 0.898734
311 GCP 0.407767 0.910256
312 SXZ 0.407407 0.72619
313 SP1 0.406593 0.810127
314 RP1 0.406593 0.810127
315 U G A 0.404412 0.809524
316 D3Y 0.403846 0.782051
317 KB1 0.40367 0.714286
318 N01 0.403226 0.87013
319 SLU 0.403226 0.744444
320 5GP 0.402062 0.871795
321 G 0.402062 0.871795
322 NMN AMP PO4 0.401639 0.8375
323 XNP 0.401639 0.841463
324 SO8 0.4 0.759494
325 VRT 0.4 0.7625
326 DCA 0.4 0.837209
327 3L1 0.4 0.789474
328 3D1 0.4 0.789474
329 FNK 0.4 0.797753
330 ETB 0.4 0.825581
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TMM; Ligand: HHR; Similar sites found: 58
This union binding pocket(no: 1) in the query (biounit: 1tmm.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QPW XYP XYP XYP 0.00646 0.42383 None
2 1DQN IMU 0.01276 0.42343 None
3 1G1T SIA GAL MAG FUC 0.029 0.41159 None
4 3LQV ADE 0.033 0.40448 1.73913
5 4ZES MMA 0.004499 0.43625 2.04082
6 3P7G MAN 0.00777 0.4302 2.05479
7 1Z0N BCD 0.02474 0.40865 2.08333
8 3QDU CBS CBS 0.02873 0.41163 2.0979
9 1J1R ADE 0.002006 0.47313 2.53165
10 2GQS ADP 0.002675 0.43972 2.53165
11 1LPD ADE 0.02272 0.40655 2.53165
12 2MSB NAG BMA MAN MAN MAN MAN MAN 0.01569 0.42611 2.6087
13 1RDL MMA 0.002477 0.45406 2.65487
14 3WH2 FLC 0.003342 0.45361 2.72109
15 1JZN BGC GAL 0.004577 0.46229 2.96296
16 2OFE NAG 0.0168 0.42375 3.52113
17 4Z2S NDG 0.01745 0.42279 3.52113
18 4Z2S NAG 0.01745 0.42279 3.52113
19 2OFD NGA 0.02637 0.41162 3.52113
20 1QCI ADE 0.01399 0.41719 3.79747
21 1PWB GLC 0.002397 0.41383 3.79747
22 3ML5 AZM 0.03111 0.40846 3.79747
23 5KO1 6UY 0.01862 0.4002 3.79747
24 3LE7 ADE 0.006121 0.44445 5.06329
25 5DA3 58V 0.006796 0.43295 5.06329
26 1YQC GLV 0.008037 0.42711 5.06329
27 2ZL7 FUC GAL NGA 0.0159 0.42522 5.06329
28 3BFV ADP 0.02932 0.40094 5.06329
29 3Q60 ATP 0.01423 0.4057 5.6962
30 2PUL ACP 0.01688 0.40221 5.6962
31 4CS9 AMP 0.004552 0.45636 6.32911
32 2BKK ADP 0.003749 0.43287 6.32911
33 3X01 AMP 0.01604 0.42409 6.32911
34 4WQQ MAN 0.0211 0.41538 6.38298
35 5T7I LAT NAG GAL 0.03544 0.40646 6.45161
36 4KZV TRE 0.02698 0.40706 6.71642
37 5HVJ ANP 0.02357 0.41496 6.96203
38 5F90 LMR 0.02049 0.42173 7.05128
39 5F90 GLA GAL 0.04226 0.40255 7.05128
40 4MPO AMP 0.01002 0.42819 7.18954
41 4AZT LY2 0.001035 0.4739 7.59494
42 1MRH FMC 0.007456 0.44029 7.59494
43 3I5C C2E 0.04031 0.40368 7.59494
44 4X5S AZM 0.03879 0.40153 7.59494
45 2OX9 GAL NAG FUC 0.01299 0.42204 7.85714
46 1S20 TLA 0.01722 0.4305 8.22785
47 4JLS 3ZE 0.04206 0.4012 8.55263
48 5KTI TRE 6X6 0.01324 0.42259 8.72483
49 2D3Y DU 0.004741 0.47105 9.49367
50 1XK5 TPG 0.04161 0.40243 10.1266
51 4Q5H ANP 0.01437 0.40219 11.3924
52 2QES ADE 0.001339 0.4828 13.9241
53 1HFE CYS 0.02585 0.41586 13.9241
54 4WOE ADP 0.02687 0.41315 15.1899
55 4Y8D 49J 0.03841 0.40247 16.4557
56 4JGP PYR 0.02838 0.41144 18.3544
57 3KU0 ADE 0.0005851 0.50001 24.6835
58 4PZV J1D 0.00000000002656 0.74946 48.1013
Pocket No.: 2; Query (leader) PDB : 1TMM; Ligand: APC; Similar sites found: 59
This union binding pocket(no: 2) in the query (biounit: 1tmm.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QPW XYP XYP XYP 0.006773 0.42383 None
2 1G1T SIA GAL MAG FUC 0.03049 0.41159 None
3 3LQV ADE 0.03453 0.40448 1.73913
4 4ZES MMA 0.004723 0.43625 2.04082
5 3P7G MAN 0.008186 0.4302 2.05479
6 1Z0N BCD 0.02587 0.40865 2.08333
7 3QDU CBS CBS 0.03035 0.41177 2.0979
8 1J1R ADE 0.002618 0.46767 2.53165
9 2GQS ADP 0.002871 0.43972 2.53165
10 1LPD ADE 0.01774 0.41326 2.53165
11 2MSB NAG BMA MAN MAN MAN MAN MAN 0.01646 0.42611 2.6087
12 1RDL MMA 0.002615 0.45406 2.65487
13 3WH2 FLC 0.003532 0.45361 2.72109
14 1JZN BGC GAL 0.004814 0.46229 2.96296
15 2OFE NAG 0.0166 0.42514 3.52113
16 4Z2S NDG 0.0173 0.4241 3.52113
17 4Z2S NAG 0.0173 0.4241 3.52113
18 2OFD NGA 0.02774 0.41162 3.52113
19 1QCI ADE 0.01449 0.41772 3.79747
20 1PWB GLC 0.002521 0.41383 3.79747
21 3ML5 AZM 0.03275 0.40846 3.79747
22 1T9M FMN 0.0136 0.4046 3.79747
23 5KO1 6UY 0.01981 0.4002 3.79747
24 4YJK URA 0.03273 0.40789 4.43038
25 3LE7 ADE 0.006476 0.44445 5.06329
26 5DA3 58V 0.007232 0.43295 5.06329
27 1YQC GLV 0.008437 0.42711 5.06329
28 2ZL7 FUC GAL NGA 0.01676 0.42522 5.06329
29 3BFV ADP 0.031 0.40094 5.06329
30 1DKU AP2 0.034 0.41532 5.6962
31 3Q60 ATP 0.01516 0.4057 5.6962
32 2PUL ACP 0.01746 0.40279 5.6962
33 4CS9 AMP 0.004796 0.45636 6.32911
34 2BKK ADP 0.004018 0.43287 6.32911
35 3X01 AMP 0.01693 0.42409 6.32911
36 4WQQ MAN 0.02215 0.41538 6.38298
37 5T7I LAT NAG GAL 0.03729 0.40646 6.45161
38 4KZV TRE 0.0283 0.40706 6.71642
39 5HVJ ANP 0.02481 0.41496 6.96203
40 5F90 LMR 0.02151 0.42173 7.05128
41 5F90 GLA GAL 0.04431 0.40255 7.05128
42 4MPO AMP 0.01052 0.42819 7.18954
43 4AZT LY2 0.00111 0.4739 7.59494
44 1MRH FMC 0.007644 0.44108 7.59494
45 4X5S AZM 0.04074 0.40153 7.59494
46 2OX9 GAL NAG FUC 0.01364 0.42204 7.85714
47 1S20 TLA 0.01803 0.4305 8.22785
48 4JLS 3ZE 0.04422 0.4012 8.55263
49 5KTI TRE 6X6 0.01394 0.42259 8.72483
50 2D3Y DU 0.004985 0.47105 9.49367
51 1XK5 TPG 0.04244 0.40307 10.1266
52 4Q5H ANP 0.01533 0.40219 11.3924
53 2QES ADE 0.001538 0.48114 13.9241
54 1HFE CYS 0.0272 0.41586 13.9241
55 4WOE ADP 0.02831 0.41315 15.1899
56 4Y8D 49J 0.04045 0.40247 16.4557
57 4JGP PYR 0.02989 0.41144 18.3544
58 3KU0 ADE 0.0006231 0.50001 24.6835
59 4PZV J1D 0.00000000003136 0.74946 48.1013
Pocket No.: 3; Query (leader) PDB : 1TMM; Ligand: APC; Similar sites found: 21
This union binding pocket(no: 3) in the query (biounit: 1tmm.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1K9J NAG MAN MAN MAN NAG 0.01771 0.41741 None
2 1SL4 MAN MAN MAN MAN 0.01678 0.41156 None
3 3VYK MMA MAN NAG MAN NAG NAG 0.04379 0.40806 None
4 4LCN GNG 0.02411 0.41061 1.26582
5 3I0O ADP 0.03006 0.40926 1.89873
6 3ALT MLB 0.01227 0.42904 2.54777
7 5C79 PBU 0.02184 0.4265 2.66667
8 5D9G GLU ASN LEU TYR PHE GLN 0.04876 0.40174 3.16456
9 4FFG 0U8 0.03351 0.41164 3.79747
10 5I35 ANP 0.01835 0.40968 3.79747
11 4LRJ ANP 0.02146 0.40637 4.43038
12 3HQP FDP 0.04208 0.40161 4.43038
13 2GPT TLA 0.0356 0.41365 5.06329
14 1JPA ANP 0.03702 0.41465 5.6962
15 4KBA 1QM 0.04791 0.40215 7.59494
16 1N13 AG2 0.04872 0.40758 14.1593
17 2QQC AG2 0.03733 0.41436 14.2857
18 1W2D ADP 0.01979 0.41871 18.3544
19 1TZD ADP 0.04958 0.40166 18.3544
20 4FOU C2E 0.03524 0.40219 20.5128
21 2ZV2 609 0.04188 0.40172 25.9494
Pocket No.: 4; Query (leader) PDB : 1TMM; Ligand: HHR; Similar sites found: 23
This union binding pocket(no: 4) in the query (biounit: 1tmm.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1K9J NAG MAN MAN MAN NAG 0.0169 0.41741 None
2 1SL4 MAN MAN MAN MAN 0.01588 0.41168 None
3 3VYK MMA MAN NAG MAN NAG NAG 0.04204 0.40806 None
4 3UB7 ACM 0.04885 0.40531 None
5 4LCN GNG 0.02302 0.41061 1.26582
6 3I0O ADP 0.02876 0.40926 1.89873
7 5C79 PBU 0.02096 0.4265 2.66667
8 5D9G GLU ASN LEU TYR PHE GLN 0.04973 0.40031 3.16456
9 4FFG 0U8 0.03233 0.41164 3.79747
10 5I35 ANP 0.01747 0.40968 3.79747
11 4LRJ ANP 0.02045 0.40637 4.43038
12 3HQP FDP 0.04032 0.40161 4.43038
13 2GPT TLA 0.0342 0.41365 5.06329
14 4GYI ADP 0.03531 0.40117 5.06329
15 1JPA ANP 0.03577 0.41465 5.6962
16 4NTM 2K8 0.04042 0.40155 7.43802
17 4KBA 1QM 0.04597 0.40215 7.59494
18 1N13 AG2 0.03476 0.41529 14.1593
19 2QQC AG2 0.03756 0.41327 14.2857
20 1W2D ADP 0.01891 0.41871 18.3544
21 1TZD ADP 0.04778 0.40166 18.3544
22 4FOU C2E 0.03371 0.40219 20.5128
23 2ZV2 609 0.03532 0.40461 25.9494
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