Receptor
PDB id Resolution Class Description Source Keywords
1CBK 2.02 Å EC: 2.-.-.- 7,8-DIHYDRO-6-HYDROXYMETHYLPTERIN-PYROPHOSPHOKINASE FROM HAEMOPHILUS INFLUENZAE HAEMOPHILUS INFLUENZAE PYROPHOSPHOKINASE TRANSFERASE
Ref.: THE STRUCTURE AND FUNCTION OF THE 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE FROM HAEMOPHILUS INFLUENZAE. J.MOL.BIOL. V. 287 211 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ROI A:601;
B:602;
Valid;
Valid;
none;
none;
submit data
209.205 C8 H11 N5 O2 CC1(C...
SO4 A:501;
B:502;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CBK 2.02 Å EC: 2.-.-.- 7,8-DIHYDRO-6-HYDROXYMETHYLPTERIN-PYROPHOSPHOKINASE FROM HAEMOPHILUS INFLUENZAE HAEMOPHILUS INFLUENZAE PYROPHOSPHOKINASE TRANSFERASE
Ref.: THE STRUCTURE AND FUNCTION OF THE 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE FROM HAEMOPHILUS INFLUENZAE. J.MOL.BIOL. V. 287 211 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 1CBK - ROI C8 H11 N5 O2 CC1(C(=NC2....
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: ROI; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 ROI 1 1
2 WSD 0.5625 0.910714
3 WS7 0.433333 0.723077
4 WS6 0.42623 0.716418
5 44W 0.411765 0.762712
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CBK; Ligand: ROI; Similar sites found: 132
This union binding pocket(no: 1) in the query (biounit: 1cbk.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FBN 5WF 0.009711 0.44188 None
2 4CL6 7SB 0.01273 0.42048 None
3 5A89 ADP 0.04577 0.41296 None
4 5A89 FMN 0.04577 0.41296 None
5 2HV8 GTP 0.03092 0.40557 None
6 4C4P GNP 0.02909 0.40837 1.86916
7 5UI2 SUC 0.002145 0.41511 1.875
8 2V7O DRN 0.003287 0.41271 1.875
9 1TMT DPN PRO ARG 0.02144 0.40621 1.875
10 4MV1 ADP 0.0113 0.43664 2.5
11 3KRR DQX 0.03007 0.43455 2.5
12 4JGP PYR 0.009394 0.40639 2.5
13 5JZJ AN2 0.01823 0.40551 2.5
14 4L3L 5FI 0.009909 0.43673 3.125
15 3NW7 LGV 0.02397 0.42978 3.125
16 5JAQ NAI 0.02151 0.42743 3.125
17 1IOW ADP 0.02904 0.41758 3.125
18 1IOW PHY 0.02904 0.41758 3.125
19 4Q0L V14 0.01968 0.41736 3.125
20 1K3A ACP 0.01067 0.41326 3.125
21 4WNK 453 0.03196 0.40992 3.125
22 5EE5 GTP 0.03051 0.40061 3.125
23 5C1P DAL DAL 0.01505 0.42365 3.26797
24 5C1P ADP 0.007549 0.42275 3.26797
25 4XH0 ADP 0.001542 0.44358 3.75
26 4M26 SIN 0.01132 0.43003 3.75
27 5JKG 6LF 0.02368 0.42386 3.75
28 5DBX ANP 0.00884 0.41781 3.75
29 2OFV 242 0.03144 0.41383 3.75
30 3OFM 4B0 0.01893 0.40108 3.75
31 4YLL 4E3 0.002542 0.46065 4.375
32 4Y0X ADP 0.001561 0.45727 4.375
33 4DC2 ADE 0.002245 0.43507 4.375
34 5LI1 ANP 0.007132 0.43414 4.375
35 5UR1 YY9 0.01874 0.43312 4.375
36 4MO2 FDA 0.023 0.42531 4.375
37 5UIU 8CG 0.01866 0.42281 4.375
38 5G5G MCN 0.03681 0.41368 4.375
39 2PZI AXX 0.00195 0.40523 4.375
40 2YAB AMP 0.00486 0.43888 5
41 5A6N U7E 0.005947 0.43414 5
42 5MJA 7O3 0.004865 0.43391 5
43 1UNH IXM 0.006018 0.42536 5
44 2ZL7 FUC GAL NGA 0.005358 0.4232 5
45 4F4P 0SB 0.04306 0.42153 5
46 3E7O 35F 0.02238 0.41964 5
47 5HES 032 0.01435 0.41723 5
48 5EKO N17 0.01748 0.41651 5
49 4LX0 BEF GDP 0.02042 0.41596 5
50 3PE2 E1B 0.04958 0.41206 5
51 3O0G 3O0 0.01369 0.41137 5.36913
52 4CRL C1I 0.01294 0.43371 5.625
53 4YZC STU 0.02431 0.42232 5.625
54 5EYK 5U5 0.02632 0.41154 5.625
55 5O4J 9KH 0.04795 0.40354 5.625
56 5O4J SAH 0.04795 0.40354 5.625
57 5DZT AMP 0.0122 0.40094 5.625
58 2BKK ADP 0.01164 0.41286 5.91716
59 3BP1 GUN 0.001526 0.44895 6.25
60 4IJP 1EH 0.007648 0.43126 6.25
61 4M69 ANP 0.008095 0.43011 6.25
62 2GQS ADP 0.0001069 0.42845 6.25
63 5EFQ ADP 0.01692 0.40988 6.25
64 5VC5 96M 0.0284 0.40955 6.25
65 3DLS ADP 0.01416 0.40847 6.25
66 5CKW ANP 0.002701 0.4397 6.875
67 4CLI 5P8 0.02573 0.4265 6.875
68 2B9H ADP 0.005195 0.43848 7.5
69 1I1N SAH 0.03278 0.40607 7.5
70 1YQC GLV 0.006947 0.43043 7.64706
71 5HVJ ANP 0.001998 0.44232 8.125
72 4UAL 3FV 0.01168 0.41712 8.125
73 2VN9 GVD 0.006327 0.40655 8.125
74 2WEL K88 0.01131 0.40162 8.125
75 5MY8 RXZ 0.00352 0.45576 8.75
76 5IH9 6BF 0.0332 0.41272 8.75
77 4JR7 GNP 0.0148 0.41111 8.75
78 4NST ADP 0.01951 0.40668 8.75
79 1P6O HPY 0.01071 0.40634 8.75
80 3BK2 U5P 0.01743 0.40416 8.75
81 3H9R TAK 0.005941 0.40106 8.75
82 1M0W ANP 0.01112 0.41586 9.375
83 5IQD RIO 0.04015 0.412 9.375
84 5IQD GNP 0.03858 0.412 9.375
85 4Y85 499 0.01738 0.40504 9.375
86 4D2S DYK 0.0017 0.45408 10
87 5N87 N66 0.01877 0.42716 10
88 4TW7 37K 0.03385 0.40413 10.1562
89 5CEO 50D 0.004982 0.43708 10.625
90 4CQE CQE 0.01667 0.43243 10.625
91 5LXC 7AA 0.005607 0.42865 10.625
92 4XV1 904 0.02029 0.42362 10.625
93 4Y8D 49J 0.003752 0.41731 10.625
94 3M2W L8I 0.0009835 0.41579 10.625
95 4BCM T7Z 0.01116 0.41559 10.625
96 5DA3 58V 0.002441 0.41026 10.625
97 3AMN CBI 0.02835 0.40746 10.625
98 3AMN CBK 0.02835 0.40746 10.625
99 4WW7 AMP 0.001754 0.46598 11.25
100 3G5D 1N1 0.007262 0.46557 11.25
101 4A4X JUP 0.006173 0.44405 11.25
102 4NM5 ADP 0.01023 0.42786 11.25
103 3F7Z 34O 0.007695 0.42564 11.25
104 5U6C 7YS 0.02029 0.41047 11.25
105 5UKL SIX 0.03351 0.40566 11.25
106 1GP6 QUE 0.03987 0.40126 11.25
107 1GP6 SIN 0.03958 0.40014 11.25
108 1GP6 DH2 0.03958 0.40014 11.25
109 5HCY 60D 0.0114 0.44491 11.875
110 5W4W 9WG 0.01004 0.43878 11.875
111 5M06 ADP 0.01133 0.41422 11.875
112 4KBA 1QM 0.005187 0.40218 11.875
113 5HQ0 LZ9 0.009203 0.42633 11.9048
114 5WB6 9ZM 0.03857 0.40212 12.5
115 4P5Z Q7M 0.01985 0.42804 13.125
116 5LVP ATP 0.01603 0.40465 13.125
117 1TZD ADP 0.009228 0.4123 13.75
118 1W2D ADP 0.002233 0.40957 13.75
119 1NBU PH2 0.01712 0.40213 15.9664
120 3X01 AMP 0.0006946 0.46097 16.25
121 3TKI S25 0.0372 0.42437 16.875
122 5DXT 5H5 0.02811 0.40028 17.5
123 3MVH WFE 0.0169 0.42388 18.125
124 5XDT MB3 0.01363 0.43603 18.75
125 5XDT GDP 0.009923 0.43603 18.75
126 2ZV2 609 0.00133 0.41956 19.375
127 4YZN 4K5 0.011 0.42464 20
128 5NJI 8Z2 0.01925 0.41862 20.625
129 5C03 AGS 0.01716 0.40923 22.5
130 4WB6 ATP 0.01859 0.41802 23.125
131 2GU8 796 0.04408 0.42152 26.25
132 4PZV J1D 0.0000000002466 0.53486 46.875
Pocket No.: 2; Query (leader) PDB : 1CBK; Ligand: ROI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1cbk.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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