Receptor
PDB id Resolution Class Description Source Keywords
1rri 2 Å EC: 4.1.2.25 DHNA COMPLEX WITH 3-(5-AMINO-7-HYDROXY-[1,2,3] TRIAZOLO [4,5 D]PYRIMIDIN-2-YL)-BENZOIC ACID STAPHYLOCOCCUS AUREUS DHNA COMPLEX WITH 3-(5-AMINO-7-HYDROXY-[123] TRIAZOLO [45D]PYRIMIDIN-2-YL)-BENZOIC ACID LYASE
Ref.: DISCOVERY OF POTENT INHIBITORS OF DIHYDRONEOPTERIN USING CRYSTALEAD HIGH-THROUGHPUT X-RAY CRYSTALLOGRA SCREENING AND STRUCTURE-DIRECTED LEAD OPTIMIZATION. J.MED.CHEM. V. 47 1709 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A45 A:1001;
Valid;
none;
ic50 = 1.5 uM
272.22 C11 H8 N6 O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RSD 2.5 Å EC: 4.1.2.25 DHNA COMPLEX WITH 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5- D]PYRIMIDIN-2-YL)-N-[2-(2-HYDROXYMETHYL-PHENYLSULFANYL)-BENB ENZAMIDE STAPHYLOCOCCUS AUREUS DHNA 78-DIHYDRONEOPTERIN ALDOLASE 3-(5-AMINO-7-HYDROXY-[13]TRIAZOLO[45-D]PYRIMIDIN-2-YL)-N-[2-(2-HYDROXYMETHYL- PHENYLSULFANYL)-BENZYL]-BENZAMIDE LYASE
Ref.: DISCOVERY OF POTENT INHIBITORS OF DIHYDRONEOPTERIN USING CRYSTALEAD HIGH-THROUGHPUT X-RAY CRYSTALLOGRA SCREENING AND STRUCTURE-DIRECTED LEAD OPTIMIZATION. J.MED.CHEM. V. 47 1709 2004
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2NM3 - MPU C9 H11 N5 O4 c1c(nc2c(n....
2 1RRW ic50 = 28 uM 9MG C6 H7 N5 O Cn1cnc2c1n....
3 1RSD ic50 = 0.3 uM PSB C25 H21 N7 O3 S c1ccc(c(c1....
4 2DHN - PH2 C7 H9 N5 O2 C1C(=NC2=C....
5 1RRI ic50 = 1.5 uM A45 C11 H8 N6 O3 c1cc(cc(c1....
6 1RSI ic50 = 38 uM 977 C10 H8 Br N3 O c1ccc(cc1)....
7 2NM2 - NEU C9 H11 N5 O4 c1c(nc2c(n....
8 1RS2 ic50 = 50 uM 209 C7 H9 N5 O2 CN1c2c(nc(....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2NM3 - MPU C9 H11 N5 O4 c1c(nc2c(n....
2 1RRW ic50 = 28 uM 9MG C6 H7 N5 O Cn1cnc2c1n....
3 1RSD ic50 = 0.3 uM PSB C25 H21 N7 O3 S c1ccc(c(c1....
4 2DHN - PH2 C7 H9 N5 O2 C1C(=NC2=C....
5 1RRI ic50 = 1.5 uM A45 C11 H8 N6 O3 c1cc(cc(c1....
6 1RSI ic50 = 38 uM 977 C10 H8 Br N3 O c1ccc(cc1)....
7 2NM2 - NEU C9 H11 N5 O4 c1c(nc2c(n....
8 1RS2 ic50 = 50 uM 209 C7 H9 N5 O2 CN1c2c(nc(....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1SQL - GUN C5 H5 N5 O c1[nH]c2c(....
2 2NM3 - MPU C9 H11 N5 O4 c1c(nc2c(n....
3 1RRW ic50 = 28 uM 9MG C6 H7 N5 O Cn1cnc2c1n....
4 1RSD ic50 = 0.3 uM PSB C25 H21 N7 O3 S c1ccc(c(c1....
5 2DHN - PH2 C7 H9 N5 O2 C1C(=NC2=C....
6 1RRI ic50 = 1.5 uM A45 C11 H8 N6 O3 c1cc(cc(c1....
7 1RSI ic50 = 38 uM 977 C10 H8 Br N3 O c1ccc(cc1)....
8 2NM2 - NEU C9 H11 N5 O4 c1c(nc2c(n....
9 1RS2 ic50 = 50 uM 209 C7 H9 N5 O2 CN1c2c(nc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A45; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 A45 1 1
2 PSB 0.533333 0.823529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RSD; Ligand: PSB; Similar sites found: 188
This union binding pocket(no: 1) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4M7F BM3 0.00004843 0.59665 None
2 1Y0L HAN 0.0006296 0.5893 None
3 3KPE TM3 0.001487 0.53181 None
4 2Q8H TF4 0.004521 0.52648 None
5 4PNO U5P 0.0003988 0.52498 None
6 1Y1A GSH 0.01447 0.50979 None
7 1BTN I3P 0.02979 0.49324 None
8 4DN8 BMA 0.00964 0.48687 None
9 5D6C 57S 0.04735 0.46388 None
10 1UW1 ADP 0.02947 0.45514 None
11 1NVV GNP 0.00002114 0.45425 None
12 2GNK ATP 0.002094 0.4456 None
13 4BPM GSH 0.006705 0.43803 None
14 2PN6 GLN 0.000009205 0.43456 None
15 3UC5 ATP 0.0001157 0.42926 None
16 1O51 ADP 0.01526 0.42382 None
17 4WK1 2BA 0.01303 0.41967 None
18 1LO8 4CA 0.000272 0.41492 None
19 2WR9 MAN MAN 0.04361 0.40971 None
20 4BPM LVJ 0.02868 0.40969 None
21 3N5B ADP 0.01983 0.40412 None
22 1IZC PYR 0.00004011 0.53946 1.65289
23 5DTF 5CT 0.01305 0.49484 1.65289
24 5DS8 GLY 5CT GLY ALA 0.01367 0.4903 1.65289
25 1FRW GTP 0.00000001296 0.47622 1.65289
26 1FNZ A2G 0.001617 0.47228 1.65289
27 1UGX GAL MGC 0.002962 0.44389 1.65289
28 3D3H M4O 0.02355 0.43752 1.65289
29 3NKT 1HN 0.009938 0.42878 1.65289
30 1E4I NFG 0.00002867 0.52755 2.47934
31 3DGB MUC 0.000003594 0.44342 2.47934
32 2XOC ADP 0.02509 0.44212 2.47934
33 4U9W COA 0.03383 0.42718 2.47934
34 1F5F DHT 0.03907 0.42429 2.47934
35 4Q3S X7A 0.02778 0.41024 2.47934
36 1UJ2 C5P 0.04718 0.40415 2.47934
37 1Y75 NAG 0.04118 0.43923 2.54237
38 3NOJ PYR 0.0006921 0.53955 2.94118
39 2NZ2 ASP 0.0003008 0.55519 3.30579
40 1FX8 BOG 0.0006766 0.50458 3.30579
41 3R51 MMA 0.04475 0.4654 3.30579
42 1QDS PGA 0.03883 0.43694 3.30579
43 2NZ2 CIR 0.008385 0.43166 3.30579
44 1I2L DCS 0.04326 0.41698 3.30579
45 1ZK4 AC0 0.00003652 0.41186 3.30579
46 1ZK4 NAP 0.00003652 0.41186 3.30579
47 1DRV A3D 0.002405 0.40985 3.30579
48 2GN2 C5P 0.00001652 0.57773 4.13223
49 4FUA PGH 0.001565 0.46004 4.13223
50 4IU0 ABH 0.00338 0.45887 4.13223
51 4M51 BEZ 0.04699 0.45834 4.13223
52 1WKL ATP 0.0001053 0.44207 4.13223
53 3QVL 5HY 0.0001384 0.43884 4.13223
54 1MVQ MMA 0.003026 0.43852 4.13223
55 1WKL ADP 0.001462 0.4272 4.13223
56 2A0S BIO 0.02288 0.42026 4.13223
57 2C9O ADP 0.009745 0.41796 4.13223
58 1Z4V DAN 0.009584 0.41619 4.13223
59 2WLT ASP 0.01887 0.41358 4.13223
60 3V91 UPG 0.00281 0.40793 4.13223
61 3CI3 3PO 0.02947 0.40623 4.13223
62 3CI3 5AD 0.02947 0.40623 4.13223
63 4F8L GAL 0.002223 0.56544 4.95868
64 3FN0 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.0036 0.51057 4.95868
65 1XP8 AGS 0.000001869 0.50729 4.95868
66 2BZ1 TAU 0.02119 0.50086 4.95868
67 2FH5 GTP 0.00005125 0.46713 4.95868
68 1NXJ TLA 0.006903 0.46056 4.95868
69 2NSJ C2R 0.000000632 0.45979 4.95868
70 4RJK PYR 0.04782 0.45788 4.95868
71 1A8S PPI 0.02886 0.44165 4.95868
72 1NXJ GLV 0.04011 0.43983 4.95868
73 4QCK ASD 0.006822 0.43773 4.95868
74 3UXL CFI 0.0007157 0.43682 4.95868
75 1GR0 NAD 0.000005505 0.43561 4.95868
76 2PP3 LGT 0.04268 0.42834 4.95868
77 3AIQ HBO 0.001649 0.41986 4.95868
78 3CT5 NAG NAG NAG 0.03219 0.4134 4.95868
79 1JCM 137 0.04158 0.40052 4.95868
80 1A5Z OXM 0.001568 0.54571 5.78512
81 1I0Z OXM 0.006065 0.5187 5.78512
82 1KW6 BPY 0.00000005341 0.5043 5.78512
83 1A5Z FBP 0.0008531 0.49159 5.78512
84 1G41 ADP 0.000003383 0.47506 5.78512
85 1VCO GLN 0.0008805 0.46975 5.78512
86 1V6A TRE 0.0264 0.45774 5.78512
87 3Q2I HP7 0.00003293 0.43703 5.78512
88 3KJQ B94 0.03889 0.4335 5.78512
89 1JQN DCO 0.004974 0.42622 5.78512
90 1K27 MTM 0.01056 0.41672 5.78512
91 1A5Z NAD 0.002445 0.40965 5.78512
92 9LDT NAD 0.02719 0.40374 5.78512
93 1J2Z SOG 0.000009776 0.48597 6.61157
94 5A2J ALA PRO ASP THR ARG PRO 0.02773 0.47508 6.61157
95 1KYZ SAH 0.004042 0.46566 6.61157
96 1QZZ SAM 0.01284 0.45339 6.61157
97 2Z5Y HRM 0.001886 0.45125 6.61157
98 1N6B DMZ 0.0005995 0.44835 6.61157
99 1BGV GLU 0.0009582 0.43937 6.61157
100 2WL9 MBD 0.01075 0.43242 6.61157
101 1FWY UD1 0.004613 0.42959 6.61157
102 2P2V CSF 0.000436 0.42711 6.61157
103 2BTO GTP 0.004544 0.41741 6.61157
104 3TI8 LNV 0.008332 0.40709 6.61157
105 1HV9 UD1 0.02041 0.40643 6.61157
106 3O9P MHI 0.0004281 0.40557 6.61157
107 2RL1 UD1 0.04441 0.40522 6.61157
108 4RLE 2BA 0.01408 0.41222 6.83761
109 5T63 ALA ALA ALA ALA 0.0002417 0.50682 7.43802
110 4P87 4NP 0.000198 0.49493 7.43802
111 3VGL BGC 0.0005045 0.47275 7.43802
112 1SJW NGV 0.0008856 0.44277 7.43802
113 3C2O NTM 0.0000002851 0.43441 7.43802
114 4QN6 LNV 0.001901 0.43183 7.43802
115 4LCQ URQ 0.02096 0.41186 7.43802
116 1AX2 NDG GAL 0.03805 0.40943 7.43802
117 4KS1 2H8 0.006406 0.40395 7.43802
118 1GXU 2HP 0.0000003042 0.62816 7.69231
119 3PHQ KDO 0.003358 0.5606 8.26446
120 2BMK PDD 0.00186 0.52991 8.26446
121 4DA6 GA2 0.0000124 0.46031 8.26446
122 4A8T PAO 0.000003966 0.45919 8.26446
123 2HVK TBA 0.04912 0.44732 8.26446
124 4A8H PUW 0.0097 0.42119 8.26446
125 1RLZ NAD 0.000486 0.40283 8.26446
126 3L02 CP 0.02587 0.4027 8.26446
127 3L02 SN0 0.02587 0.4027 8.26446
128 3IJH KO2 0.001781 0.52413 9.09091
129 3VCA PRO 0.001852 0.51689 9.09091
130 3EJ0 11X 0.00815 0.48274 9.09091
131 4B9E FAH 0.02328 0.47081 9.09091
132 1Y7P RIP 0.03007 0.46995 9.09091
133 2RHW C0E 0.0002938 0.41411 9.09091
134 1V8K ANP 0.02094 0.40791 9.09091
135 2BWN SIN 0.04381 0.40608 9.09091
136 5DRN 5CT 0.0006686 0.58217 9.91736
137 1W31 SHO 0.000001541 0.48933 9.91736
138 2ET1 GLV 0.0001182 0.46886 9.91736
139 4QDF 30Q 0.002722 0.4493 9.91736
140 4AF0 IMP 0.0001398 0.44499 9.91736
141 3CH5 GDP 0.004698 0.4271 9.91736
142 4AF0 MOA 0.01596 0.42545 9.91736
143 4CML 52N 0.0333 0.40715 9.91736
144 2OWZ CIT 0.0009911 0.48118 10.7438
145 4HPP GLU 0.0001526 0.47349 10.7438
146 1Q6O LG6 0.03025 0.43241 10.7438
147 2OWZ F6P 0.005654 0.41249 10.7438
148 4NZ6 DLY 0.03685 0.41167 10.7438
149 3VOZ 04A 0.002996 0.47525 11.5702
150 3RK0 AMP 0.006164 0.47266 11.5702
151 4WBD CIT 0.0161 0.44764 11.5702
152 1DXY COI 0.003879 0.44746 11.5702
153 1DXY NAD 0.0000002872 0.43436 11.5702
154 1JSH SIA GAL 0.01371 0.43333 11.5702
155 2JEN GLC GLC XYS XYS 0.0009371 0.42715 11.5702
156 2GGH NLQ 0.008249 0.41453 11.5702
157 3AIH BMA MAN MAN 0.04341 0.40691 12.3967
158 4OZJ ADP 0.02288 0.41041 12.5874
159 3WAS BGC BMA 0.02009 0.40667 13.2231
160 3TKA CTN 0.008888 0.52496 14.876
161 1TV5 ORO 0.01142 0.45049 14.876
162 1TV5 A26 0.01516 0.43149 14.876
163 1TV5 FMN 0.004722 0.41139 14.876
164 2QV7 ADP 0.04639 0.42363 15.7025
165 4IEN COA 0.01723 0.40907 15.7025
166 4IEN GDP 0.03214 0.40776 15.7025
167 1ONX ASP 0.001031 0.46708 16.5289
168 1LGT BP3 0.000000000007739 0.4535 16.5289
169 1YBQ BDH 0.0007186 0.45061 16.5289
170 1XX4 BAM 0.04676 0.4421 16.5289
171 2Q1A 2KT 0.02018 0.42624 16.5289
172 1SC3 MLI 0.02345 0.47639 17.0455
173 4HE2 AMP 0.000936 0.45702 17.3554
174 2W24 LYS 0.004237 0.43805 17.3554
175 1RP0 AHZ 0.0001041 0.41487 17.3554
176 4JP3 CIT 0.0001722 0.47752 18.1818
177 2Q6K ADN 0.000005548 0.43742 18.1818
178 1VKO NAD 0.000243 0.40667 18.1818
179 1GJW GLC 0.04856 0.45231 19.0083
180 4LKK SIA GAL 0.0209 0.43381 20.6612
181 2J5S KTA 0.02621 0.42939 20.6612
182 3OYZ ACO 0.01296 0.40515 20.6612
183 1F7K UMP 0.01386 0.4292 21.4876
184 3MMR ABH 0.000001801 0.48223 22.314
185 1JH7 UVC 0.0004837 0.44901 23.1405
186 1JN2 SFP 0.03998 0.50294 23.9669
187 4MOB ADP 0.04901 0.42109 26.4463
188 1O0S NAI 0.0461 0.40877 27.2727
Feedback