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Receptor
PDB id Resolution Class Description Source Keywords
1EYE 1.7 Å EC: 2.5.1.15 1.7 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF 6-HYDROXYMETHYL DIHYDROPTEROATE SYNTHASE (DHPS) FROM MYCOBACTERIUM TUBERCULC OMPLEX WITH 6-HYDROXYMETHYLPTERIN MONOPHOSPHATE MYCOBACTERIUM TUBERCULOSIS H37RV ALPHA-BETA BARREL TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS 7,8-DIHYDROPTEROATE SYNTHASE IN COMPLEX WITH PTERIN MONOPHOSPHATE: NEW INSIGHT INTO THE ENZYMATIC MECHA SULFA-DRUG ACTION. J.MOL.BIOL. V. 302 1193 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:300;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PMM A:301;
Valid;
none;
submit data
273.143 C7 H8 N5 O5 P c1c(n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EYE 1.7 Å EC: 2.5.1.15 1.7 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF 6-HYDROXYMETHYL DIHYDROPTEROATE SYNTHASE (DHPS) FROM MYCOBACTERIUM TUBERCULC OMPLEX WITH 6-HYDROXYMETHYLPTERIN MONOPHOSPHATE MYCOBACTERIUM TUBERCULOSIS H37RV ALPHA-BETA BARREL TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS 7,8-DIHYDROPTEROATE SYNTHASE IN COMPLEX WITH PTERIN MONOPHOSPHATE: NEW INSIGHT INTO THE ENZYMATIC MECHA SULFA-DRUG ACTION. J.MOL.BIOL. V. 302 1193 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1EYE - PMM C7 H8 N5 O5 P c1c(nc2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1EYE - PMM C7 H8 N5 O5 P c1c(nc2c(n....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1AJ0 - SAN C6 H8 N2 O2 S c1cc(ccc1N....
2 5U10 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
3 5U0W - 9MG C6 H7 N5 O Cn1cnc2c1n....
4 5U0V - 7VJ C5 H7 N5 O2 CNC1=C(C(=....
5 5U14 - 7PV C13 H14 N6 O3 S2 c1cc(ccc1C....
6 5U0Z - 7PM C13 H11 N5 O3 S c1ccc(cc1)....
7 5V7A - 8Y7 C8 H9 N5 O3 S Cn1c2c(nc1....
8 5U0Y - 7PJ C7 H7 N5 O3 S C(C(=O)O)S....
9 5V79 - 8Y4 C14 H14 N6 O2 S Cn1c2c(nc1....
10 5U13 - YH5 C14 H13 N5 O3 S COc1ccc(cc....
11 5U11 - 7PS C8 H10 N6 O2 S CNC(=O)CSc....
12 5U12 - 5RU C12 H10 F N5 O S c1ccc(c(c1....
13 1AJ2 - 2PH C7 H11 N5 O8 P2 C1C(=NC2=C....
14 4D8Z ic50 = 57 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
15 4DB7 ic50 = 36 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
16 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
17 4DAF ic50 = 11 uM 0J4 C9 H9 N5 O4 C[C@H](C1=....
18 3H22 ic50 = 8 uM B53 C4 H5 N5 O2 C1(=C(N=C(....
19 4NIL - 2O8 C8 H6 F3 N O S c1cc(ccc1C....
20 1TX2 - 680 C5 H7 N5 O3 CNC1=C(C(=....
21 1TWW - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
22 3TYE - XHP C7 H7 N5 O C=C1CN=C2C....
23 3H2M ic50 = 215 uM B61 C11 H17 N5 O2 CC(C)(CC1=....
24 3H24 - B55 C5 H5 N5 O S c12c([nH]c....
25 3TYC - XHP C7 H7 N5 O C=C1CN=C2C....
26 3H2F ic50 = 86.7 uM B60 C7 H9 N5 O CN1CC=NC2=....
27 1TX0 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
28 3H21 ic50 = 19.8 uM B52 C10 H11 N5 O4 C[C@H](C1=....
29 4D9P ic50 = 145 uM Z17 C11 H13 N5 O4 C[C@H](CC(....
30 3H26 ic50 = 32.4 uM B56 C8 H9 N5 O3 CN1CC(=NC2....
31 3TYD - XHP C7 H7 N5 O C=C1CN=C2C....
32 4DAI ic50 = 18 uM 0J5 C8 H7 N5 O4 C(C1=NNC2=....
33 4NHV - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
34 3H2N ic50 = 212.6 uM B62 C7 H11 N5 O C[C@@H]1CN....
35 4NL1 - Z13 C16 H11 F6 N c1cc(ccc1C....
36 3H23 ic50 = 19.3 uM B54 C14 H15 N5 O5 c1cc(ccc1C....
37 3H2A ic50 = 108.9 uM B57 C4 H5 N5 O3 C1(=C(N=C(....
38 4NIR - 6DH C11 H11 F3 N2 O c1cc2c(cc1....
39 1EYE - PMM C7 H8 N5 O5 P c1c(nc2c(n....
40 1AD4 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
41 6CLV - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
42 2VEG - PMM C7 H8 N5 O5 P c1c(nc2c(n....
43 3TYZ - PAB C7 H7 N O2 c1cc(ccc1C....
44 3TZF - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
45 5JQ9 - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
46 2Y5S - 78H C14 H14 N6 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PMM; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PMM 1 1
2 HH2 0.789474 0.968254
3 HHR 0.625 0.790323
4 PD8 0.4875 0.893939
5 HHS 0.460317 0.758065
6 NEO 0.434783 0.724638
7 NEU 0.434783 0.724638
8 MPU 0.434783 0.724638
9 BIO 0.432836 0.707692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EYE; Ligand: PMM; Similar sites found with APoc: 113
This union binding pocket(no: 1) in the query (biounit: 1eye.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5NLD LBT None
2 5EZU MYR None
3 4B1L FRU 0.714286
4 4B1M FRU FRU 0.714286
5 1O68 KIV 1.09091
6 5GLT BGC GAL NAG GAL 1.78571
7 3QF7 ANP 1.78571
8 3P7N FMN 1.93798
9 5ZMY TAR 2.14286
10 3OZ2 OZ2 2.14286
11 3DER ALA LYS 2.14286
12 5FYR INS 2.14286
13 2GVJ DGB 2.14286
14 3STK PLM 2.27273
15 5L2R MLA 2.5
16 3W9Z FMN 2.5
17 2ZJ1 NAD 2.5
18 2ZJ1 ARJ 2.5
19 1ZB6 GST 2.5
20 1KJ1 MAN 2.75229
21 3NJ4 AFX 2.75862
22 1WUB OTP 2.80899
23 4BVA T3 2.85714
24 4XP7 FNR 2.85714
25 4CQE CQE 2.8777
26 3KFF XBT 3.08642
27 3KFF ZBT 3.08642
28 3PG7 PTY 3.125
29 5FQK 6NT 3.21429
30 4P8K FAD 3.21429
31 4P8K 38C 3.21429
32 3IAE D7K 3.21429
33 1M5W DXP 3.29218
34 6AM8 PLT 3.57143
35 6CUZ FEV 3.57143
36 1TKK ALA GLU 3.57143
37 4LIT AKG 3.57143
38 6MPT C30 3.57143
39 3B0P FMN 3.57143
40 4XZ9 G3P 3.58744
41 5VOP C2F 3.92857
42 1U18 HSM 3.92857
43 4KCT PYR 3.92857
44 2E7F C2F 4.19847
45 4S3F 43W 4.28571
46 4X6F 3XU 4.28571
47 2CDC XYP 4.28571
48 2CDC NAP 4.28571
49 2CDC XYS 4.28571
50 1SJD NPG 4.28571
51 1Y7P RIP 4.4843
52 3G08 FEE 4.64286
53 4NAO AKG 4.64286
54 1OLM VTQ 4.64286
55 1SZ0 M6P 4.64286
56 1REQ DCA 4.64286
57 4WO4 JLS 4.89796
58 1QIN GIP 4.91803
59 4KYS VIB 5
60 1DJX I3P 5
61 5O0J GLC 5
62 4P7X YCP 5
63 4P7X AKG 5
64 1UA4 BGC 5
65 1UA4 GLC 5
66 5O5Y GLC 5
67 2XIQ MLC 5.35714
68 4G31 0WH 5.35714
69 4J7Q B7N 5.35714
70 5OO5 UUA 5.64516
71 4NMC FAD 5.71429
72 4NMC 2OP 5.71429
73 5JSP DQY 5.97015
74 2CM4 RCL 6
75 1ERB ETR 6.01093
76 2P3C 3TL 6.06061
77 5UXM PEP 6.07143
78 1RZM PEP 6.07143
79 5NBW 8SK 6.07477
80 4IP7 FLC 6.42857
81 3OND NAD 6.42857
82 3OND ADN 6.42857
83 5KD6 6C7 6.42857
84 2AL2 PEP 6.42857
85 4RW3 IPD 6.78571
86 2YCJ C2F 7.14286
87 5OD2 GLC 7.14286
88 3CTL S6P 7.35931
89 1V8B ADN 7.5
90 1X1Z BMP 7.93651
91 5HA0 LTD 8.33333
92 4WVW SLT 8.33333
93 5VE5 GSH 8.57143
94 1LOR BMP 8.77193
95 4PTN GXV 8.92857
96 5X7Q GLC GLC GLC GLC 8.92857
97 5X7Q GLC GLC GLC GLC GLC 8.92857
98 2WQP WQP 9.28571
99 2FLI DX5 9.54545
100 3R1Z ALA DGL 10
101 5BOE PEP 10
102 2QL9 CIT 10.3093
103 3JRS A8S 10.5769
104 1O4T OXL 11.2782
105 3WIR BGC 12.5
106 3WUD GLC GAL 13.2353
107 4O1F THG 13.7931
108 2WW2 SWA 14.2857
109 4S00 AKR 15
110 2G50 PYR 15.7143
111 5M67 3D1 16.7857
112 5M67 NAD 16.7857
113 4MNS 2AX 20.1258
Pocket No.: 2; Query (leader) PDB : 1EYE; Ligand: PMM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1eye.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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