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
7KDR 1.49 Å EC: 2.7.6.3 CRYSTAL STRUCTURE OF ESCHERICHIA COLI HPPK IN COMPLEX WITH B INHIBITOR HP-75 ESCHERICHIA COLI (STRAIN K12) ALPHA BETA TRANSFERASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: BISUBSTRATE INHIBITORS OF 6-HYDROXYMETHYL-7,8-DIHYD PYROPHOSPHOKINASE: TRANSITION STATE ANALOGS FOR HIG AFFINITY BINDING. BIOORG.MED.CHEM. 15847 2020
Members (38)
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 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 = 0.32 uM APC C11 H18 N5 O12 P3 c1nc(c2c(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 = 1.5 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 7KDR Kd = 0.047 uM J1L C27 H36 N12 O9 S CC1(C(=NC2....
33 1F9H - PH2 C7 H9 N5 O2 C1C(=NC2=C....
34 3UDV Kd = 2.55 uM J1C C26 H36 N12 O5 S CC1(C(=NC2....
35 1RAO - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
36 7KDO ic50 = 0.38 uM H73 C27 H36 N12 O7 S CC1(C(=NC2....
37 1TMM Kd = 0.23 uM APC C11 H18 N5 O12 P3 c1nc(c2c(n....
38 4M5L Kd = 18.9 uM YH4 C14 H13 N5 O2 S Cc1ccccc1C....
70% Homology Family (40)
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 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 = 0.32 uM APC C11 H18 N5 O12 P3 c1nc(c2c(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 = 1.5 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 7KDR Kd = 0.047 uM J1L C27 H36 N12 O9 S CC1(C(=NC2....
33 1F9H - PH2 C7 H9 N5 O2 C1C(=NC2=C....
34 3UDV Kd = 2.55 uM J1C C26 H36 N12 O5 S CC1(C(=NC2....
35 1RAO - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
36 7KDO ic50 = 0.38 uM H73 C27 H36 N12 O7 S CC1(C(=NC2....
37 1TMM Kd = 0.23 uM APC C11 H18 N5 O12 P3 c1nc(c2c(n....
38 4M5L Kd = 18.9 uM YH4 C14 H13 N5 O2 S Cc1ccccc1C....
39 2QX0 Kd = 0.78 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
40 1CBK - ROI C8 H11 N5 O2 CC1(C(=NC2....
50% Homology Family (49)
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 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 = 0.32 uM APC C11 H18 N5 O12 P3 c1nc(c2c(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 = 1.5 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 7KDR Kd = 0.047 uM J1L C27 H36 N12 O9 S CC1(C(=NC2....
33 1F9H - PH2 C7 H9 N5 O2 C1C(=NC2=C....
34 3UDV Kd = 2.55 uM J1C C26 H36 N12 O5 S CC1(C(=NC2....
35 1RAO - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
36 7KDO ic50 = 0.38 uM H73 C27 H36 N12 O7 S CC1(C(=NC2....
37 1TMM Kd = 0.23 uM APC C11 H18 N5 O12 P3 c1nc(c2c(n....
38 4M5L Kd = 18.9 uM YH4 C14 H13 N5 O2 S Cc1ccccc1C....
39 2QX0 Kd = 0.78 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
40 1CBK - ROI C8 H11 N5 O2 CC1(C(=NC2....
41 4AD6 Kd = 16.7 uM GSY C7 H9 N5 O2 S C(CO)n1c2c....
42 5ETQ Kd = 0.33 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
43 5ETR Kd = 0.3 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
44 4CRJ Kd = 1.1 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
45 4CWB Kd = 0.81 uM X6L C19 H15 N5 O2 S c1ccc(cc1)....
46 5ETS Kd = 1.24 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
47 3QBC Kd = 10.8 uM B55 C5 H5 N5 O S c12c([nH]c....
48 5ETT Kd = 0.59 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
49 5ETV Kd = 0.57 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A4P; Similar ligands found: 263
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 5FA 0.643564 0.843373
6 AQP 0.643564 0.843373
7 HEJ 0.633663 0.843373
8 ATP 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 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 A3R 0.585586 0.837209
19 AN2 0.582524 0.833333
20 AT4 0.582524 0.813953
21 APR 0.580952 0.821429
22 AR6 0.580952 0.821429
23 ACQ 0.579439 0.823529
24 6YZ 0.577982 0.823529
25 M33 0.576923 0.811765
26 AD9 0.575472 0.823529
27 ACP 0.571429 0.823529
28 A1R 0.557522 0.837209
29 ADQ 0.557522 0.845238
30 ATF 0.554545 0.813953
31 PRX 0.551402 0.761364
32 T99 0.550459 0.813953
33 TAT 0.550459 0.813953
34 ADX 0.54717 0.75
35 CA0 0.54717 0.823529
36 25L 0.547009 0.855422
37 HQG 0.544643 0.833333
38 A 0.544554 0.819277
39 AMP 0.544554 0.819277
40 139 0.543307 0.872093
41 KG4 0.542056 0.823529
42 50T 0.542056 0.811765
43 A22 0.539823 0.855422
44 OAD 0.534483 0.823529
45 4TC 0.531746 0.848837
46 ABM 0.528846 0.77907
47 45A 0.528846 0.77907
48 JNT 0.525862 0.823529
49 3OD 0.525424 0.823529
50 AMP MG 0.524272 0.785714
51 APC 0.522936 0.813953
52 5SV 0.521739 0.728261
53 9X8 0.521368 0.784091
54 A12 0.518868 0.813953
55 AP2 0.518868 0.813953
56 8LE 0.517857 0.784091
57 5AL 0.517857 0.811765
58 PR8 0.516949 0.808989
59 8LQ 0.513043 0.793103
60 BIS 0.512605 0.795455
61 TXE 0.511811 0.880952
62 SRA 0.509615 0.781609
63 ADP BEF 0.509259 0.797619
64 ADP MG 0.509259 0.797619
65 8LH 0.508772 0.813953
66 SRP 0.508772 0.835294
67 8QN 0.508621 0.811765
68 OZV 0.508621 0.821429
69 AU1 0.504587 0.823529
70 APC MG 0.504505 0.77907
71 4AD 0.504274 0.825581
72 PAJ 0.504274 0.797753
73 6V0 0.503937 0.892857
74 NAX 0.503937 0.872093
75 KMQ 0.5 0.813953
76 00A 0.5 0.795455
77 MAP 0.5 0.804598
78 QA7 0.5 0.784091
79 1ZZ 0.5 0.741935
80 BEF ADP 0.5 0.77907
81 AHX 0.5 0.827586
82 TXA 0.5 0.813953
83 DLL 0.5 0.833333
84 4UU 0.496 0.847059
85 3UK 0.495798 0.823529
86 OOB 0.495726 0.833333
87 25A 0.495726 0.843373
88 GAP 0.495575 0.823529
89 SON 0.495413 0.813953
90 2PH 0.49505 0.783133
91 CNA 0.492424 0.857143
92 NAI 0.492188 0.880952
93 TXD 0.492188 0.858824
94 DND 0.492188 0.835294
95 4UV 0.491935 0.847059
96 WAQ 0.491667 0.775281
97 AMO 0.491525 0.835294
98 ADP PO3 0.491071 0.797619
99 ADV 0.491071 0.793103
100 RBY 0.491071 0.793103
101 ATP MG 0.491071 0.797619
102 OMR 0.488372 0.752688
103 NB8 0.487603 0.806818
104 VO4 ADP 0.486957 0.802326
105 ADJ 0.484848 0.831461
106 AP0 0.484615 0.848837
107 UPA 0.484615 0.880952
108 48N 0.484375 0.827586
109 AFH 0.484127 0.797753
110 4UW 0.48062 0.818182
111 DQV 0.480315 0.855422
112 LAD 0.479339 0.818182
113 B5V 0.479339 0.813953
114 V2G 0.478261 0.827586
115 ITT 0.477477 0.797619
116 7D4 0.477477 0.790698
117 LAQ 0.476562 0.741935
118 B5Y 0.475806 0.804598
119 FYA 0.47541 0.811765
120 PTJ 0.47541 0.786517
121 ME8 0.47541 0.76087
122 DAL AMP 0.474576 0.790698
123 ANP MG 0.474138 0.790698
124 ALF ADP 0.474138 0.744444
125 4TA 0.474074 0.811111
126 5AS 0.472727 0.71134
127 XAH 0.472 0.8
128 LMS 0.471698 0.712766
129 9ZA 0.470588 0.795455
130 9ZD 0.470588 0.795455
131 2A5 0.469027 0.802326
132 9SN 0.467742 0.786517
133 80F 0.467153 0.842697
134 F2R 0.466667 0.885057
135 B5M 0.464 0.804598
136 FA5 0.464 0.835294
137 L3W 0.462121 0.879518
138 GA7 0.460938 0.813953
139 GP3 0.46087 0.892857
140 JSQ 0.46087 0.804598
141 HFD 0.46087 0.804598
142 38V 0.457746 0.862069
143 SFD 0.456954 0.72549
144 3AT 0.456897 0.821429
145 NAD 0.452555 0.833333
146 BTX 0.452555 0.763441
147 ATR 0.452174 0.819277
148 PAP 0.452174 0.831325
149 EAD 0.451389 0.872093
150 BT5 0.449275 0.755319
151 MYR AMP 0.448 0.723404
152 ADP BMA 0.447154 0.823529
153 A3D 0.446043 0.823529
154 GTP 0.445378 0.869048
155 IOT 0.444444 0.853933
156 Z5A 0.444444 0.804348
157 DTP 0.444444 0.790698
158 D4F 0.443662 0.820225
159 TYM 0.443609 0.835294
160 FB0 0.442953 0.770833
161 COD 0.442029 0.776596
162 7C5 0.44186 0.8
163 A2R 0.441667 0.833333
164 7D3 0.441441 0.790698
165 YLP 0.439394 0.782609
166 P1H 0.439189 0.852273
167 ARG AMP 0.438462 0.852273
168 FAD 0.437909 0.831461
169 FAS 0.437909 0.831461
170 FDA 0.437086 0.876405
171 AOC 0.436364 0.717647
172 6FA 0.434211 0.822222
173 6G0 0.433333 0.83908
174 P5A 0.432 0.717172
175 AHZ 0.431818 0.723404
176 YLA 0.430657 0.802198
177 VMS 0.429752 0.701031
178 54H 0.429752 0.701031
179 ATP A A A 0.429688 0.809524
180 ATP A 0.429688 0.809524
181 YLB 0.42963 0.782609
182 YLC 0.42963 0.820225
183 JB6 0.428571 0.775281
184 QBQ 0.428571 0.857143
185 LPA AMP 0.428571 0.723404
186 ZID 0.427586 0.823529
187 N0B 0.427586 0.822222
188 AYB 0.427536 0.774194
189 7MD 0.427481 0.820225
190 PUA 0.426573 0.860465
191 YLY 0.426573 0.774194
192 TSB 0.42623 0.726316
193 GSP 0.42623 0.829545
194 8X1 0.42623 0.72449
195 RAB 0.425743 0.73494
196 XYA 0.425743 0.73494
197 ADN 0.425743 0.73494
198 MGP 0.425 0.83908
199 TAD 0.424242 0.777778
200 FAY 0.424051 0.840909
201 NA7 0.424 0.813953
202 G5A 0.423729 0.747368
203 NAJ PZO 0.422535 0.827586
204 CUU 0.422414 0.821429
205 AF3 ADP 3PG 0.422222 0.73913
206 SSA 0.421488 0.747368
207 RFL 0.421384 0.804348
208 GDP 0.420168 0.869048
209 NSS 0.419355 0.729167
210 DSZ 0.419355 0.729167
211 NAD IBO 0.419118 0.821429
212 NAD TDB 0.419118 0.821429
213 NO7 0.418033 0.857143
214 FNK 0.417722 0.868132
215 5N5 0.417476 0.73494
216 6AD 0.416667 0.777778
217 AR6 AR6 0.416667 0.8
218 ARU 0.416 0.758242
219 NVA LMS 0.416 0.69
220 NDC 0.414474 0.786517
221 NAE 0.413793 0.804598
222 5CD 0.413462 0.682353
223 A4D 0.413462 0.714286
224 AV2 0.413223 0.77907
225 A5A 0.413223 0.715789
226 A3P 0.412281 0.819277
227 GTG 0.412214 0.862069
228 AMP DBH 0.412214 0.781609
229 AVV 0.41129 0.766667
230 NAQ 0.410959 0.786517
231 H1Q 0.410256 0.767442
232 DAT 0.410256 0.790698
233 3AM 0.409091 0.807229
234 7MC 0.408759 0.802198
235 DZD 0.408451 0.818182
236 J1D 0.408451 0.78
237 DDS 0.408333 0.767442
238 MTA 0.407407 0.659091
239 G1R 0.406504 0.858824
240 52H 0.406504 0.693878
241 GCP 0.406504 0.848837
242 9K8 0.40625 0.656863
243 PPS 0.404959 0.75
244 GNH 0.404959 0.858824
245 GKE 0.40458 0.882353
246 GDD 0.40458 0.882353
247 GDC 0.40458 0.882353
248 7D5 0.40367 0.767442
249 9GM 0.403226 0.848837
250 GNP 0.403226 0.848837
251 5CA 0.403226 0.747368
252 53H 0.403226 0.693878
253 EP4 0.401869 0.662921
254 LEU LMS 0.401575 0.686869
255 ALF ADP 3PG 0.40146 0.73913
256 0WD 0.401408 0.892857
257 AMP NAD 0.401408 0.811765
258 NAJ PYZ 0.401361 0.791209
259 J1C 0.4 0.791667
260 MAO 0.4 0.691489
261 A2P 0.4 0.807229
262 NPW 0.4 0.883721
263 3DH 0.4 0.659091
Similar Ligands (3D)
Ligand no: 1; Ligand: A4P; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7KDR; Ligand: J1L; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 7kdr.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
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