Receptor
PDB id Resolution Class Description Source Keywords
1B66 1.9 Å EC: 4.6.1.10 6-PYRUVOYL TETRAHYDROPTERIN SYNTHASE RATTUS RATTUS TETRAHYDROBIOPTERIN BIOSYNTHESIS PHOSPHATE ELIMINATION PTESYNTHESIS
Ref.: CRYSTALLOGRAPHIC AND KINETIC INVESTIGATIONS ON THE OF 6-PYRUVOYL TETRAHYDROPTERIN SYNTHASE. J.MOL.BIOL. V. 286 851 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BIO A:700;
B:701;
Valid;
Valid;
none;
none;
submit data
237.215 C9 H11 N5 O3 C[C@H...
ZN A:401;
B:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1B66 1.9 Å EC: 4.6.1.10 6-PYRUVOYL TETRAHYDROPTERIN SYNTHASE RATTUS RATTUS TETRAHYDROBIOPTERIN BIOSYNTHESIS PHOSPHATE ELIMINATION PTESYNTHESIS
Ref.: CRYSTALLOGRAPHIC AND KINETIC INVESTIGATIONS ON THE OF 6-PYRUVOYL TETRAHYDROPTERIN SYNTHASE. J.MOL.BIOL. V. 286 851 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1B66 - BIO C9 H11 N5 O3 C[C@H]([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1B66 - BIO C9 H11 N5 O3 C[C@H]([C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NTK - ZSP C9 H11 N5 O3 C/C(=C(C1=....
2 1B66 - BIO C9 H11 N5 O3 C[C@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BIO; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 BIO 1 1
2 MPU 0.701754 0.830508
3 NEU 0.701754 0.830508
4 NEO 0.701754 0.830508
5 HHR 0.483333 0.818182
6 HHS 0.47541 0.884615
7 PMM 0.432836 0.707692
8 HH2 0.408451 0.686567
9 PE0 0.403509 0.82
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B66; Ligand: BIO; Similar sites found: 124
This union binding pocket(no: 1) in the query (biounit: 1b66.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3IHB TRS 0.00006534 0.62732 None
2 3S9K CIT 0.005687 0.46758 None
3 2WGC SIA GAL BGC 0.00578 0.46658 None
4 1H8G CHT 0.009464 0.45464 None
5 3EJ0 11X 0.001265 0.4474 None
6 1XX4 BAM 0.007756 0.44193 None
7 1WGC SIA GAL BGC 0.01558 0.43402 None
8 1LNX URI 0.003212 0.42725 None
9 3KPE TM3 0.006027 0.4268 None
10 1H8P PC 0.01732 0.42415 None
11 1SS4 GSH 0.03875 0.4238 None
12 1UO5 PIH 0.0378 0.42091 None
13 3U1T MLI 0.02004 0.40851 None
14 2V5K OXM 0.004713 0.40807 None
15 3ZPG 5GP 0.03615 0.40775 None
16 4FGC PQ0 0.01257 0.40709 None
17 2VKL MLT 0.04977 0.40692 None
18 1UFY MLI 0.01736 0.40597 None
19 3GF2 SAL 0.03072 0.40527 None
20 3BY8 MLT 0.02649 0.40278 None
21 1B74 DGN 0.03739 0.40104 1.42857
22 3B9Z CO2 0.0005696 0.47305 2.14286
23 1Y1A GSH 0.0254 0.43373 2.14286
24 1YOA FMN 0.02554 0.43051 2.14286
25 3R6K FUC GAL GLA 0.01077 0.42122 2.14286
26 2XBP ATP 0.001168 0.42906 2.65487
27 2BZ1 TAU 0.01141 0.45012 2.85714
28 1W3R PYR 0.007314 0.43582 2.85714
29 2WCV FUC 0.006134 0.41045 2.85714
30 2BO4 FLC 0.03024 0.40005 2.85714
31 4A6F SEP 0.01014 0.44396 3.33333
32 4NTX AMR 0.01112 0.4069 3.33333
33 4F8L GAL 0.005524 0.46767 3.57143
34 1DXY COI 0.003568 0.45905 3.57143
35 4WBD CIT 0.01601 0.41918 3.57143
36 4WBD ADP 0.01263 0.41797 3.57143
37 1HQL GLA MBG 0.006041 0.43301 4.28571
38 1ULE GLA GAL NAG 0.01848 0.41612 4.28571
39 2PMP C5P 0.002064 0.41502 4.28571
40 1Y7P RIP 0.01211 0.41308 4.28571
41 1YQC GLV 0.02949 0.41043 4.28571
42 1NXJ TLA 0.002343 0.40657 4.28571
43 1HFA PIO 0.00007383 0.60847 5
44 3MCT 3MC 0.0006576 0.45628 5
45 3MAG 3MA 0.01172 0.4406 5
46 1Z6K OAA 0.001356 0.42916 5
47 2Z9V PXM 0.00389 0.42374 5
48 1Y2W NAG 0.01193 0.41337 5
49 2IZ1 ATR 0.02038 0.4028 5
50 3P47 CYS 0.01 0.40176 5
51 1A5Z OXM 0.0007393 0.48427 5.71429
52 4EXO PYR 0.008652 0.43225 5.71429
53 4DN8 BMA 0.005197 0.42971 5.71429
54 1RZM E4P 0.02425 0.40459 5.71429
55 3WCS MAN NAG GAL 0.007083 0.40334 5.71429
56 3E9K 3XH 0.009267 0.40311 5.71429
57 4B7E OGA 0.01633 0.4021 5.71429
58 3SCH TB6 0.02259 0.40077 5.71429
59 1PTR PRB 0.003973 0.44155 6
60 2ZWS PLM 0.00007976 0.56991 6.42857
61 3GD8 BOG 0.008218 0.43335 6.42857
62 1KC7 PPR 0.009747 0.42326 6.42857
63 2ZO9 MLI 0.003301 0.4141 6.42857
64 3NOJ PYR 0.008506 0.41191 6.42857
65 3T2W BTN 0.004104 0.41273 6.55738
66 1FWE HAE 0.005999 0.41084 6.60377
67 1Y75 NAG 0.005514 0.41234 6.77966
68 3F81 STT 0.001151 0.48397 7.14286
69 9LDT OXM 0.003385 0.46925 7.14286
70 2Q3M MLA 0.007317 0.44321 7.14286
71 1LTH FBP 0.01118 0.41466 7.14286
72 3L6R MLI 0.01844 0.41021 7.14286
73 2JFV FLC 0.01425 0.40987 7.14286
74 2Q8H TF4 0.03596 0.40787 7.14286
75 4IHQ ADP 0.009444 0.40278 7.14286
76 1Z42 HBA 0.0154 0.44746 7.85714
77 2NCD ADP 0.01254 0.40713 7.85714
78 5EQU AKG 0.02961 0.40606 7.85714
79 1BTN I3P 0.01182 0.45038 8.49057
80 2VMD MBG 0.0004803 0.5032 8.57143
81 3R51 MMA 0.02663 0.41457 8.57143
82 1OFH ADP 0.009671 0.40441 8.57143
83 1TUV VK3 0.03081 0.41132 8.77193
84 1JAC AMG 0.01325 0.43777 9.02256
85 2XI7 XI7 0.03015 0.42646 9.23913
86 1RYI GOA 0.004719 0.47205 9.28571
87 2FGQ MLT 0.002168 0.44686 9.28571
88 4RJK PYR 0.006568 0.4381 9.28571
89 3QDW A2G 0.01488 0.42752 9.28571
90 3QDY A2G GAL 0.01564 0.41969 9.28571
91 3QDT A2G GAL 0.02827 0.40705 9.28571
92 4Q3F TLA 0.0007683 0.46719 9.40171
93 2BOI MFU 0.0033 0.42676 9.73451
94 1LDM OXM 0.0009578 0.43773 10
95 2CW6 3HG 0.01432 0.42837 10
96 1I0Z OXM 0.04857 0.40111 10
97 3I8T LBT 0.0009204 0.45013 10.7143
98 1GJW GLC 0.01625 0.41281 11.4286
99 2YD6 FLC 0.00262 0.51123 12.1429
100 2VQ5 LDP 0.00607 0.44733 12.1429
101 2WMC MGP 0.02416 0.41176 12.1429
102 2YIV NBN 0.02388 0.40492 12.1429
103 3WUD GLC GAL 0.02014 0.41429 12.5
104 1M1B SPV 0.004644 0.42599 12.8571
105 1NML CIT 0.01121 0.40433 12.8571
106 2QLX RM4 0.02767 0.40188 12.963
107 2VDJ HSE 0.01042 0.4283 14.2857
108 1H16 DTL 0.000863 0.49031 15
109 3LTW HLZ 0.01642 0.40708 15
110 4TSK NDP 0.01091 0.40179 15
111 1G8S MET 0.002273 0.44593 15.7143
112 3GM5 CIT 0.009936 0.41698 15.7143
113 4XZS GLC GLC 0.03641 0.40452 15.7143
114 1Z45 GAL 0.01193 0.40319 15.7143
115 4LO6 SIA GAL 0.001109 0.4715 16.4286
116 3L24 GOA 0.005726 0.44862 16.4286
117 4M5P MLA 0.001501 0.48797 18.5714
118 4M5P 23W 0.03893 0.40017 18.5714
119 1GPJ CIT 0.002766 0.44209 20
120 4B16 NAG 0.00871 0.44747 22.1429
121 1RYD GLC 0.01079 0.41535 22.8571
122 3E5P PPI 0.00336 0.49144 23.5714
123 2A0S BIO 0.00000003132 0.66215 29.2857
124 1Y13 BIO 0.0000007464 0.60319 29.2857
Pocket No.: 2; Query (leader) PDB : 1B66; Ligand: BIO; Similar sites found: 42
This union binding pocket(no: 2) in the query (biounit: 1b66.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JGS SAL 0.008549 0.45711 None
2 3IHB GLU 0.01319 0.41707 None
3 1NF8 BOG 0.02396 0.40485 None
4 1PEA ACM 0.01194 0.42541 1.42857
5 4NAO AKG 0.00943 0.42393 2.45399
6 2Q37 3AL 0.00455 0.42638 3.57143
7 3UDG TMP 0.01793 0.42338 3.57143
8 1WRA PC 0.02836 0.40137 3.57143
9 2XDQ MGX 0.02045 0.42046 4.28571
10 5A2J ALA PRO ASP THR ARG PRO 0.02442 0.41326 4.28571
11 2GN2 C5P 0.00155 0.41087 4.28571
12 1A8S PPI 0.0001853 0.46283 5
13 2OKK ABU 0.01263 0.42423 5
14 2W8Q SIN 0.02854 0.40124 5
15 3VHZ L2P GLC MAN SGA 0.01703 0.40002 5
16 2HVK TBA 0.0005151 0.47502 5.64516
17 3FS8 TDR 0.002222 0.43702 5.71429
18 3FPZ AHZ 0.0123 0.41065 5.71429
19 1RZM PEP 0.008151 0.41018 5.71429
20 4CIB 7UZ 0.01386 0.40522 5.71429
21 1O9U ADZ 0.01604 0.42584 6.42857
22 4M51 BEZ 0.02244 0.41199 6.42857
23 9LDB OXM 0.01953 0.42878 7.14286
24 1V5F FAD 0.01809 0.42368 7.85714
25 1V5F TPP 0.01809 0.42368 7.85714
26 1P9B HDA 0.01213 0.40776 7.85714
27 3CEV ARG 0.01035 0.40115 7.85714
28 1NU4 MLA 0.00895 0.456 8.24742
29 3P7I P7I 0.001726 0.43863 10
30 2X2T GAL NGA 0.02387 0.41701 10.7143
31 3ZGE ASP 0.02883 0.40663 10.7143
32 2VQ5 HBA 0.005101 0.43646 12.1429
33 1H0C AOA 0.01201 0.419 12.8571
34 3K3G MMU 0.008292 0.41238 13.5714
35 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.005222 0.44295 14.2857
36 1H16 PYR 0.007916 0.43414 15
37 3VCA PRO 0.003696 0.42745 15.7143
38 3IB9 BTN 0.002282 0.45655 16.4286
39 3CBG FER 0.01048 0.43528 17.8571
40 3SQG COM 0.01727 0.43163 20.7143
41 3I7S PYR 0.0276 0.40756 20.7143
42 2B7N NTM 0.002439 0.43819 21.4286
Pocket No.: 3; Query (leader) PDB : 1B66; Ligand: BIO; Similar sites found: 13
This union binding pocket(no: 3) in the query (biounit: 1b66.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3TKA CTN 0.01102 0.44913 None
2 4AF5 CIT 0.0222 0.40337 1.42857
3 4N7C AEF 0.02904 0.40309 2.14286
4 1AX2 NDG GAL 0.002974 0.43123 2.85714
5 4ME6 ADP 0.01607 0.40472 2.85714
6 2EB5 OXL 0.009909 0.41941 4.28571
7 3FS8 ACO 0.002185 0.43332 5.71429
8 2OFE NAG 0.007847 0.42403 8.57143
9 3EYK EYK 0.01289 0.41419 10
10 1I2B USQ 0.01579 0.417 12.1429
11 1I2B UPG 0.01579 0.417 12.1429
12 1I2B NAD 0.01579 0.417 12.1429
13 4GO7 THR 0.008057 0.40353 13.5714
Pocket No.: 4; Query (leader) PDB : 1B66; Ligand: BIO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1b66.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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