Receptor
PDB id Resolution Class Description Source Keywords
1ex8 1.85 Å EC: 2.7.6.3 CRYSTAL STRUCTURE OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE COMPLEXED WITH HP4A, THE TWO-SUBSTRATE- M IMICKING INHIBITOR ESCHERICHIA COLI PYROPHOSPHOKINASE PYROPHOSPHORYL TRANSFER FOLATE HPPK PTERIN ATP BISUBSTRATE-MIMICKING INHIBITOR ANTIMICROBIALAGENT DRUG DESIGN SUBSTRATE SPECIFICITY ACTIVE-SITE ARCHITECTURE X-RAY CRYSTALLOGRAPHY TRANSFERASE
Ref.: BISUBSTRATE ANALOGUE INHIBITORS OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE: SYNTHESIS AND BIOCHEMICAL AND CRYSTALLOGRAPHIC STUDIES. J.MED.CHEM. V. 44 1364 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:162;
Invalid;
none;
submit data
35.453 Cl [Cl-]
A4P A:171;
Valid;
none;
Kd = 0.47 uM
764.324 C17 H24 N10 O17 P4 c1nc(...
MG A:161;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
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: A4P; Similar ligands found: 229
No: Ligand ECFP6 Tc MDL keys Tc
1 A4P 1 1
2 B4P 0.670103 0.843373
3 AP5 0.670103 0.843373
4 BA3 0.659794 0.843373
5 AQP 0.643564 0.843373
6 5FA 0.643564 0.843373
7 ATP 0.633663 0.843373
8 G5P 0.626087 0.892857
9 A2D 0.622449 0.843373
10 GTA 0.62069 0.862069
11 G3A 0.617391 0.892857
12 SAP 0.605769 0.804598
13 AGS 0.605769 0.804598
14 ADP 0.60396 0.843373
15 ANP 0.59434 0.823529
16 T5A 0.593496 0.842697
17 UP5 0.591667 0.869048
18 AN2 0.582524 0.833333
19 APR 0.580952 0.821429
20 AR6 0.580952 0.821429
21 ACQ 0.579439 0.823529
22 M33 0.576923 0.811765
23 AD9 0.575472 0.823529
24 ACP 0.571429 0.823529
25 A1R 0.557522 0.837209
26 ADQ 0.557522 0.845238
27 ATF 0.554545 0.813953
28 PRX 0.551402 0.761364
29 TAT 0.550459 0.813953
30 CA0 0.54717 0.823529
31 ADX 0.54717 0.75
32 25L 0.547009 0.855422
33 A 0.544554 0.819277
34 AMP 0.544554 0.819277
35 139 0.543307 0.872093
36 50T 0.542056 0.811765
37 A22 0.539823 0.855422
38 OAD 0.534483 0.823529
39 4TC 0.531746 0.848837
40 ABM 0.528846 0.77907
41 3OD 0.525424 0.823529
42 APC 0.522936 0.813953
43 5SV 0.521739 0.728261
44 AMP MG 0.519231 0.758621
45 AP2 0.518868 0.813953
46 A12 0.518868 0.813953
47 5AL 0.517857 0.811765
48 PR8 0.516949 0.808989
49 BIS 0.512605 0.795455
50 TXE 0.511811 0.880952
51 SRA 0.509615 0.781609
52 SRP 0.508772 0.835294
53 8QN 0.508621 0.811765
54 AU1 0.504587 0.823529
55 ADP MG 0.504587 0.770115
56 4AD 0.504274 0.825581
57 PAJ 0.504274 0.797753
58 NAX 0.503937 0.872093
59 6V0 0.503937 0.892857
60 1ZZ 0.5 0.741935
61 00A 0.5 0.795455
62 AHX 0.5 0.827586
63 DLL 0.5 0.833333
64 BEF ADP 0.5 0.752809
65 ADP BEF 0.5 0.752809
66 TXA 0.5 0.813953
67 MAP 0.5 0.804598
68 4UU 0.496 0.847059
69 3UK 0.495798 0.823529
70 25A 0.495726 0.843373
71 OOB 0.495726 0.833333
72 GAP 0.495575 0.823529
73 SON 0.495413 0.813953
74 2PH 0.49505 0.783133
75 CNA 0.492424 0.857143
76 DND 0.492188 0.835294
77 NAI 0.492188 0.880952
78 NXX 0.492188 0.835294
79 TXD 0.492188 0.858824
80 4UV 0.491935 0.847059
81 WAQ 0.491667 0.775281
82 AMO 0.491525 0.835294
83 ADV 0.491071 0.793103
84 RBY 0.491071 0.793103
85 ADP PO3 0.491071 0.797619
86 OMR 0.488372 0.752688
87 NB8 0.487603 0.806818
88 ATP MG 0.486726 0.770115
89 ADJ 0.484848 0.831461
90 AP0 0.484615 0.848837
91 UPA 0.484615 0.880952
92 48N 0.484375 0.827586
93 AFH 0.484127 0.797753
94 4UW 0.48062 0.818182
95 LAD 0.479339 0.818182
96 ITT 0.477477 0.797619
97 7D4 0.477477 0.790698
98 LAQ 0.476562 0.741935
99 PTJ 0.47541 0.786517
100 ME8 0.47541 0.76087
101 FYA 0.47541 0.811765
102 ALF ADP 0.474138 0.744444
103 ADP ALF 0.474138 0.744444
104 4TA 0.474074 0.811111
105 5AS 0.472727 0.71134
106 XAH 0.472 0.8
107 VO4 ADP 0.470085 0.790698
108 ADP VO4 0.470085 0.790698
109 ANP MG 0.470085 0.764045
110 2A5 0.469027 0.802326
111 9SN 0.467742 0.786517
112 YAP 0.464 0.825581
113 FA5 0.464 0.835294
114 DAL AMP 0.462185 0.790698
115 GP3 0.46087 0.892857
116 SFD 0.456954 0.72549
117 3AT 0.456897 0.821429
118 NAD 0.452555 0.833333
119 BTX 0.452555 0.763441
120 ATR 0.452174 0.819277
121 PAP 0.452174 0.831325
122 EAD 0.451389 0.872093
123 BT5 0.449275 0.755319
124 MYR AMP 0.448 0.723404
125 ADP BMA 0.447154 0.823529
126 A3D 0.446043 0.823529
127 GTP 0.445378 0.869048
128 Z5A 0.444444 0.804348
129 IOT 0.444444 0.853933
130 DTP 0.444444 0.790698
131 TYM 0.443609 0.835294
132 A A 0.443548 0.821429
133 FB0 0.442953 0.770833
134 COD 0.442029 0.776596
135 G A A A 0.442029 0.870588
136 7C5 0.44186 0.8
137 A2R 0.441667 0.833333
138 7D3 0.441441 0.790698
139 YLP 0.439394 0.782609
140 P1H 0.439189 0.852273
141 U A G G 0.438849 0.858824
142 FAD 0.437909 0.831461
143 FAS 0.437909 0.831461
144 FDA 0.437086 0.876405
145 AOC 0.436364 0.717647
146 6FA 0.434211 0.822222
147 6G0 0.433333 0.83908
148 P5A 0.432 0.717172
149 AHZ 0.431818 0.723404
150 YLA 0.430657 0.802198
151 54H 0.429752 0.701031
152 VMS 0.429752 0.701031
153 ATP A A A 0.429688 0.809524
154 YLC 0.42963 0.820225
155 YLB 0.42963 0.782609
156 JB6 0.428571 0.775281
157 LPA AMP 0.428571 0.723404
158 ZID 0.427586 0.823529
159 N0B 0.427586 0.822222
160 AYB 0.427536 0.774194
161 7MD 0.427481 0.820225
162 YLY 0.426573 0.774194
163 PUA 0.426573 0.860465
164 TYR AMP 0.426357 0.813953
165 GSP 0.42623 0.829545
166 TSB 0.42623 0.726316
167 RAB 0.425743 0.73494
168 XYA 0.425743 0.73494
169 ADN 0.425743 0.73494
170 MGP 0.425 0.83908
171 TAD 0.424242 0.777778
172 FAY 0.424051 0.840909
173 NA7 0.424 0.813953
174 G5A 0.423729 0.747368
175 NAJ PZO 0.422535 0.827586
176 AF3 ADP 3PG 0.422222 0.73913
177 SSA 0.421488 0.747368
178 RFL 0.421384 0.804348
179 GDP 0.420168 0.869048
180 NSS 0.419355 0.729167
181 DSZ 0.419355 0.729167
182 FNK 0.417722 0.868132
183 5N5 0.417476 0.73494
184 6AD 0.416667 0.777778
185 AR6 AR6 0.416667 0.8
186 ARU 0.416 0.758242
187 NDC 0.414474 0.786517
188 NAE 0.413793 0.804598
189 5CD 0.413462 0.682353
190 A4D 0.413462 0.714286
191 A5A 0.413223 0.715789
192 AV2 0.413223 0.77907
193 A3P 0.412281 0.819277
194 GTG 0.412214 0.862069
195 AMP DBH 0.412214 0.781609
196 AVV 0.41129 0.766667
197 NAQ 0.410959 0.786517
198 ARG AMP 0.410448 0.852273
199 DAT 0.410256 0.790698
200 3AM 0.409091 0.807229
201 7MC 0.408759 0.802198
202 DZD 0.408451 0.818182
203 J1D 0.408451 0.78
204 DDS 0.408333 0.767442
205 MTA 0.407407 0.659091
206 GCP 0.406504 0.848837
207 52H 0.406504 0.693878
208 G1R 0.406504 0.858824
209 GNH 0.404959 0.858824
210 PPS 0.404959 0.75
211 GKE 0.40458 0.882353
212 GDD 0.40458 0.882353
213 GDC 0.40458 0.882353
214 NAD IBO 0.404255 0.784091
215 U G A 0.403846 0.883721
216 7D5 0.40367 0.767442
217 53H 0.403226 0.693878
218 5CA 0.403226 0.747368
219 GNP 0.403226 0.848837
220 EP4 0.401869 0.662921
221 LEU LMS 0.401575 0.69697
222 ALF ADP 3PG 0.40146 0.73913
223 LA8 ALF 3PG 0.40146 0.73913
224 0WD 0.401408 0.892857
225 NPW 0.4 0.883721
226 J1C 0.4 0.791667
227 MAO 0.4 0.691489
228 A2P 0.4 0.807229
229 3DH 0.4 0.659091
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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