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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: 244
No: Ligand ECFP6 Tc MDL keys Tc
1 A4P 1 1
2 AP5 0.670103 0.843373
3 B4P 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 HEJ 0.633663 0.843373
9 G5P 0.626087 0.892857
10 A2D 0.622449 0.843373
11 GTA 0.62069 0.862069
12 G3A 0.617391 0.892857
13 SAP 0.605769 0.804598
14 AGS 0.605769 0.804598
15 ADP 0.60396 0.843373
16 ANP 0.59434 0.823529
17 T5A 0.593496 0.842697
18 UP5 0.591667 0.869048
19 A3R 0.585586 0.837209
20 AN2 0.582524 0.833333
21 AT4 0.582524 0.813953
22 AR6 0.580952 0.821429
23 APR 0.580952 0.821429
24 ACQ 0.579439 0.823529
25 6YZ 0.577982 0.823529
26 M33 0.576923 0.811765
27 AD9 0.575472 0.823529
28 ACP 0.571429 0.823529
29 A1R 0.557522 0.837209
30 ADQ 0.557522 0.845238
31 ATF 0.554545 0.813953
32 PRX 0.551402 0.761364
33 T99 0.550459 0.813953
34 TAT 0.550459 0.813953
35 ADX 0.54717 0.75
36 CA0 0.54717 0.823529
37 25L 0.547009 0.855422
38 A 0.544554 0.819277
39 AMP 0.544554 0.819277
40 139 0.543307 0.872093
41 50T 0.542056 0.811765
42 A22 0.539823 0.855422
43 OAD 0.534483 0.823529
44 4TC 0.531746 0.848837
45 ABM 0.528846 0.77907
46 3OD 0.525424 0.823529
47 APC 0.522936 0.813953
48 5SV 0.521739 0.728261
49 9X8 0.521368 0.784091
50 AP2 0.518868 0.813953
51 A12 0.518868 0.813953
52 5AL 0.517857 0.811765
53 PR8 0.516949 0.808989
54 BIS 0.512605 0.795455
55 TXE 0.511811 0.880952
56 SRA 0.509615 0.781609
57 SRP 0.508772 0.835294
58 8QN 0.508621 0.811765
59 AU1 0.504587 0.823529
60 PAJ 0.504274 0.797753
61 4AD 0.504274 0.825581
62 NAX 0.503937 0.872093
63 6V0 0.503937 0.892857
64 DLL 0.5 0.833333
65 TXA 0.5 0.813953
66 AHX 0.5 0.827586
67 MAP 0.5 0.804598
68 1ZZ 0.5 0.741935
69 00A 0.5 0.795455
70 4UU 0.496 0.847059
71 3UK 0.495798 0.823529
72 OOB 0.495726 0.833333
73 25A 0.495726 0.843373
74 GAP 0.495575 0.823529
75 SON 0.495413 0.813953
76 2PH 0.49505 0.783133
77 CNA 0.492424 0.857143
78 DND 0.492188 0.835294
79 NXX 0.492188 0.835294
80 NAI 0.492188 0.880952
81 TXD 0.492188 0.858824
82 4UV 0.491935 0.847059
83 WAQ 0.491667 0.775281
84 AMO 0.491525 0.835294
85 RBY 0.491071 0.793103
86 ADP PO3 0.491071 0.797619
87 ADV 0.491071 0.793103
88 OMR 0.488372 0.752688
89 NB8 0.487603 0.806818
90 ADJ 0.484848 0.831461
91 UPA 0.484615 0.880952
92 AP0 0.484615 0.848837
93 48N 0.484375 0.827586
94 AFH 0.484127 0.797753
95 4UW 0.48062 0.818182
96 DQV 0.480315 0.855422
97 LAD 0.479339 0.818182
98 B5V 0.479339 0.813953
99 7D4 0.477477 0.790698
100 ITT 0.477477 0.797619
101 LAQ 0.476562 0.741935
102 B5Y 0.475806 0.804598
103 PTJ 0.47541 0.786517
104 FYA 0.47541 0.811765
105 ME8 0.47541 0.76087
106 DAL AMP 0.474576 0.790698
107 ALF ADP 0.474138 0.744444
108 ADP ALF 0.474138 0.744444
109 4TA 0.474074 0.811111
110 5AS 0.472727 0.71134
111 XAH 0.472 0.8
112 LMS 0.471698 0.712766
113 9ZA 0.470588 0.795455
114 9ZD 0.470588 0.795455
115 VO4 ADP 0.470085 0.790698
116 ADP VO4 0.470085 0.790698
117 2A5 0.469027 0.802326
118 9SN 0.467742 0.786517
119 80F 0.467153 0.842697
120 F2R 0.466667 0.885057
121 B5M 0.464 0.804598
122 YAP 0.464 0.825581
123 FA5 0.464 0.835294
124 GA7 0.460938 0.813953
125 GP3 0.46087 0.892857
126 HFD 0.46087 0.804598
127 SFD 0.456954 0.72549
128 3AT 0.456897 0.821429
129 BTX 0.452555 0.763441
130 NAD 0.452555 0.833333
131 PAP 0.452174 0.831325
132 ATR 0.452174 0.819277
133 EAD 0.451389 0.872093
134 BT5 0.449275 0.755319
135 MYR AMP 0.448 0.723404
136 ADP BMA 0.447154 0.823529
137 A3D 0.446043 0.823529
138 GTP 0.445378 0.869048
139 DTP 0.444444 0.790698
140 IOT 0.444444 0.853933
141 Z5A 0.444444 0.804348
142 TYM 0.443609 0.835294
143 A A 0.443548 0.821429
144 FB0 0.442953 0.770833
145 A G 0.442029 0.858824
146 G A A A 0.442029 0.870588
147 COD 0.442029 0.776596
148 7C5 0.44186 0.8
149 A2R 0.441667 0.833333
150 7D3 0.441441 0.790698
151 YLP 0.439394 0.782609
152 P1H 0.439189 0.852273
153 U A G G 0.438849 0.858824
154 ARG AMP 0.438462 0.852273
155 FAS 0.437909 0.831461
156 FAD 0.437909 0.831461
157 FDA 0.437086 0.876405
158 AOC 0.436364 0.717647
159 6FA 0.434211 0.822222
160 TYR AMP 0.434109 0.804598
161 6G0 0.433333 0.83908
162 U A 0.432624 0.858824
163 P5A 0.432 0.717172
164 AHZ 0.431818 0.723404
165 YLA 0.430657 0.802198
166 VMS 0.429752 0.701031
167 54H 0.429752 0.701031
168 ATP A A A 0.429688 0.809524
169 YLB 0.42963 0.782609
170 YLC 0.42963 0.820225
171 LPA AMP 0.428571 0.723404
172 JB6 0.428571 0.775281
173 N0B 0.427586 0.822222
174 ZID 0.427586 0.823529
175 AYB 0.427536 0.774194
176 7MD 0.427481 0.820225
177 YLY 0.426573 0.774194
178 PUA 0.426573 0.860465
179 TSB 0.42623 0.726316
180 GSP 0.42623 0.829545
181 8X1 0.42623 0.72449
182 XYA 0.425743 0.73494
183 ADN 0.425743 0.73494
184 RAB 0.425743 0.73494
185 MGP 0.425 0.83908
186 TAD 0.424242 0.777778
187 FAY 0.424051 0.840909
188 NA7 0.424 0.813953
189 G5A 0.423729 0.747368
190 NAJ PZO 0.422535 0.827586
191 AF3 ADP 3PG 0.422222 0.73913
192 SSA 0.421488 0.747368
193 RFL 0.421384 0.804348
194 GDP 0.420168 0.869048
195 NSS 0.419355 0.729167
196 DSZ 0.419355 0.729167
197 FNK 0.417722 0.868132
198 5N5 0.417476 0.73494
199 6AD 0.416667 0.777778
200 AR6 AR6 0.416667 0.8
201 NVA LMS 0.416 0.69
202 ARU 0.416 0.758242
203 NDC 0.414474 0.786517
204 NAE 0.413793 0.804598
205 5CD 0.413462 0.682353
206 A4D 0.413462 0.714286
207 AV2 0.413223 0.77907
208 A5A 0.413223 0.715789
209 LEU LMS 0.412698 0.69
210 A3P 0.412281 0.819277
211 GTG 0.412214 0.862069
212 AMP DBH 0.412214 0.781609
213 AVV 0.41129 0.766667
214 NAQ 0.410959 0.786517
215 DAT 0.410256 0.790698
216 3AM 0.409091 0.807229
217 7MC 0.408759 0.802198
218 DZD 0.408451 0.818182
219 J1D 0.408451 0.78
220 DDS 0.408333 0.767442
221 MTA 0.407407 0.659091
222 GCP 0.406504 0.848837
223 G1R 0.406504 0.858824
224 52H 0.406504 0.693878
225 9K8 0.40625 0.656863
226 PPS 0.404959 0.75
227 GNH 0.404959 0.858824
228 GKE 0.40458 0.882353
229 GDC 0.40458 0.882353
230 GDD 0.40458 0.882353
231 7D5 0.40367 0.767442
232 53H 0.403226 0.693878
233 GNP 0.403226 0.848837
234 5CA 0.403226 0.747368
235 9GM 0.403226 0.848837
236 EP4 0.401869 0.662921
237 AMP NAD 0.401408 0.811765
238 0WD 0.401408 0.892857
239 NAJ PYZ 0.401361 0.791209
240 3DH 0.4 0.659091
241 J1C 0.4 0.791667
242 NPW 0.4 0.883721
243 A2P 0.4 0.807229
244 MAO 0.4 0.691489
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TMM; Ligand: HHR; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 1tmm.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4QPW XYP XYP XYP None
2 1G1T SIA GAL MAG FUC None
3 3N8K D1X None
4 1BCJ NGA None
5 3LQV ADE 1.73913
6 5Z3I ADE 1.89873
7 5G6U YJM 1.89873
8 4ZES MMA 2.04082
9 3P7G MAN 2.05479
10 5XG5 A2G 2.06897
11 1Z0N BCD 2.08333
12 3QDV NDG 2.0979
13 3QDW NDG 2.0979
14 3QDU CBS CBS 2.0979
15 3ZXE PGZ 2.25564
16 1J1R ADE 2.53165
17 2GQR ADP 2.53165
18 2GQS ADP 2.53165
19 1LPD ADE 2.53165
20 2MSB NAG BMA MAN MAN MAN MAN MAN 2.6087
21 1RDL MMA 2.65487
22 3WH2 FLC 2.72109
23 1JZN BGC GAL 2.96296
24 5JQ1 ZPF 3.44828
25 2OFE NAG 3.52113
26 4Z2S NAG 3.52113
27 4Z2S NDG 3.52113
28 1Y2W NAG 3.52113
29 2OFD NGA 3.52113
30 1PWB GLC 3.79747
31 1QCI ADE 3.79747
32 1PWB GLC GLC 3.79747
33 1SQL GUN 4.10959
34 1SL6 GAL NDG FUC 4.43038
35 3PAK MAN 4.72973
36 3KLL MAL 5.06329
37 3LE7 ADE 5.06329
38 5W75 SUC 5.06329
39 1YQC GLV 5.06329
40 2ZL7 FUC GAL NGA 5.06329
41 3BFV ADP 5.06329
42 3Q60 ATP 5.6962
43 2PUL ACP 5.6962
44 4CS9 AMP 6.32911
45 2BKK ADP 6.32911
46 3X01 AMP 6.32911
47 5H4S RAM 6.32911
48 4C2W ANP 6.32911
49 4WQQ MAN 6.38298
50 5T7I LAT NAG GAL 6.45161
51 4KZV TRE 6.71642
52 3PN1 IVH 6.96203
53 5HVJ ANP 6.96203
54 5F90 LMR 7.05128
55 5F90 GLA GAL 7.05128
56 5F90 GLA GAL BGC 5VQ 7.05128
57 4MPO AMP 7.18954
58 1MRH FMC 7.59494
59 1M2T ADE 7.59494
60 4X5S AZM 7.59494
61 2OX9 GAL NAG FUC 7.85714
62 1S20 TLA 8.22785
63 6AC9 ANP 8.22785
64 4JLS 3ZE 8.55263
65 5KTI TRE 6X6 8.72483
66 6F5W KG1 8.86076
67 2D3Y DU 9.49367
68 1A5Z FBP 9.49367
69 5DYO FLU 11.3924
70 4Q5H ANP 11.3924
71 5UPK ANP 12.5
72 6E8I PTR 12.6582
73 2GGX NPJ 12.6582
74 2QES ADE 13.9241
75 1HFE CYS 13.9241
76 1S68 AMP 13.9241
77 4WOE ADP 15.1899
78 5IM3 DTP 16.4557
79 4Y8D 49J 16.4557
80 4JGP PYR 18.3544
81 3KU0 ADE 24.6835
Pocket No.: 2; Query (leader) PDB : 1TMM; Ligand: APC; Similar sites found with APoc: 83
This union binding pocket(no: 2) in the query (biounit: 1tmm.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 4QPW XYP XYP XYP None
2 1G1T SIA GAL MAG FUC None
3 3N8K D1X None
4 1BCJ NGA None
5 3LQV ADE 1.73913
6 5Z3I ADE 1.89873
7 5G6U YJM 1.89873
8 4ZES MMA 2.04082
9 3P7G MAN 2.05479
10 5XG5 A2G 2.06897
11 1Z0N BCD 2.08333
12 3QDW NDG 2.0979
13 3QDU CBS CBS 2.0979
14 3ZXE PGZ 2.25564
15 1J1R ADE 2.53165
16 2GQR ADP 2.53165
17 2GQS ADP 2.53165
18 1LPD ADE 2.53165
19 2MSB NAG BMA MAN MAN MAN MAN MAN 2.6087
20 1RDL MMA 2.65487
21 3WH2 FLC 2.72109
22 1JZN BGC GAL 2.96296
23 1NJJ GET 3.16456
24 5JQ1 ZPF 3.44828
25 2OFE NAG 3.52113
26 4Z2S NAG 3.52113
27 4Z2S NDG 3.52113
28 1Y2W NAG 3.52113
29 2OFD NGA 3.52113
30 1PWB GLC 3.79747
31 1QCI ADE 3.79747
32 1PWB GLC GLC 3.79747
33 1SQL GUN 4.10959
34 1SL6 GAL NDG FUC 4.43038
35 4YJK URA 4.43038
36 3PAK MAN 4.72973
37 3KLL MAL 5.06329
38 3LE7 ADE 5.06329
39 1YQC GLV 5.06329
40 2ZL7 FUC GAL NGA 5.06329
41 3BFV ADP 5.06329
42 1DKU AP2 5.6962
43 3Q60 ATP 5.6962
44 2PUL ACP 5.6962
45 4CS9 AMP 6.32911
46 2BKK ADP 6.32911
47 5H4S RAM 6.32911
48 3X01 AMP 6.32911
49 4C2W ANP 6.32911
50 4WQQ MAN 6.38298
51 5T7I LAT NAG GAL 6.45161
52 4KZV TRE 6.71642
53 3PN1 IVH 6.96203
54 5HVJ ANP 6.96203
55 5F90 LMR 7.05128
56 5F90 GLA GAL 7.05128
57 5F90 GLA GAL BGC 5VQ 7.05128
58 4MPO AMP 7.18954
59 1MRH FMC 7.59494
60 1M2T ADE 7.59494
61 4X5S AZM 7.59494
62 2OX9 GAL NAG FUC 7.85714
63 1S20 TLA 8.22785
64 6AC9 ANP 8.22785
65 4FGC PQ0 8.22785
66 4JLS 3ZE 8.55263
67 5KTI TRE 6X6 8.72483
68 6F5W KG1 8.86076
69 2D3Y DU 9.49367
70 1A5Z FBP 9.49367
71 3N3T C2E 9.49367
72 4Q5H ANP 11.3924
73 5UPK ANP 12.5
74 6E8I PTR 12.6582
75 2GGX NPJ 12.6582
76 2QES ADE 13.9241
77 1HFE CYS 13.9241
78 1S68 AMP 13.9241
79 4WOE ADP 15.1899
80 5IM3 DTP 16.4557
81 4Y8D 49J 16.4557
82 4JGP PYR 18.3544
83 3KU0 ADE 24.6835
Pocket No.: 3; Query (leader) PDB : 1TMM; Ligand: APC; Similar sites found with APoc: 43
This union binding pocket(no: 3) in the query (biounit: 1tmm.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 6FS8 E4Z None
2 6MJ7 ARG None
3 1DQN IMU None
4 1K9J NAG MAN MAN MAN NAG None
5 1SL4 MAN MAN MAN MAN None
6 4CQK PIO None
7 3VYK MMA MAN NAG MAN NAG NAG None
8 5KK4 44E None
9 4LCN GNG 1.26582
10 3I0O ADP 1.89873
11 3ALT MLB 2.54777
12 5C79 PBU 2.66667
13 1P6O HPY 3.16456
14 3G4Q MCH 3.42466
15 4FFG 0U8 3.79747
16 4RD0 GDP 3.79747
17 5I35 ANP 3.79747
18 4CNO 9PY 4.43038
19 4KCT FDP 4.43038
20 4O08 PO6 4.43038
21 4LRJ ANP 4.43038
22 3HQP FDP 4.43038
23 1KNM LAT 4.61538
24 5W75 SUC 5.06329
25 4GYI ADP 5.06329
26 5J32 IPM 5.6962
27 4AVV CD 5.6962
28 1JPA ANP 5.6962
29 2DUA OXL 5.6962
30 2Z48 NGA 6.32911
31 5DBX ANP 6.32911
32 6GR0 F8W 6.96203
33 5UI2 SUC 6.96203
34 3C1M ANP 6.96203
35 4NTM 2K8 7.43802
36 5OKT 9XK 7.59494
37 4KBA 1QM 7.59494
38 3HIW C2X 7.59494
39 5DYO FLU 11.3924
40 1W2D ADP 18.3544
41 1TZD ADP 18.3544
42 5OES ADP 20.8861
43 2ZV2 609 25.9494
Pocket No.: 4; Query (leader) PDB : 1TMM; Ligand: HHR; Similar sites found with APoc: 42
This union binding pocket(no: 4) in the query (biounit: 1tmm.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 6FS8 E4Z None
2 6MJ7 ARG None
3 1K9J NAG MAN MAN MAN NAG None
4 1SL4 MAN MAN MAN MAN None
5 4CQK PIO None
6 3VYK MMA MAN NAG MAN NAG NAG None
7 2ZQO NGA None
8 1DQN IMU None
9 5KK4 44E None
10 4LCN GNG 1.26582
11 3I0O ADP 1.89873
12 3QDX CBS 2.0979
13 3ALT MLB 2.54777
14 5C79 PBU 2.66667
15 1GT4 UNA 3.16456
16 3G4Q MCH 3.42466
17 4FFG 0U8 3.79747
18 4RD0 GDP 3.79747
19 5I35 ANP 3.79747
20 4CNO 9PY 4.43038
21 4KCT FDP 4.43038
22 4LRJ ANP 4.43038
23 3HQP FDP 4.43038
24 1KNM LAT 4.61538
25 4GYI ADP 5.06329
26 5J32 IPM 5.6962
27 4AVV CD 5.6962
28 1JPA ANP 5.6962
29 2DUA OXL 5.6962
30 2Z48 NGA 6.32911
31 5DBX ANP 6.32911
32 6GR0 F8W 6.96203
33 5UI2 SUC 6.96203
34 3C1M ANP 6.96203
35 4NTM 2K8 7.43802
36 5OKT 9XK 7.59494
37 4KBA 1QM 7.59494
38 1W2D ADP 18.3544
39 1TZD ADP 18.3544
40 4FOU C2E 20.5128
41 5OES ADP 20.8861
42 2ZV2 609 25.9494
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