Receptor
PDB id Resolution Class Description Source Keywords
3C2O 2.3 Å EC: 2.4.2.19 CRYSTAL STRUCTURE OF THE QUINOLINATE PHOSPHORIBOSYL TRANSFERASE (BNA6) FROM SACHHAROMYCES CEREVISIAE COMPLEXED W ITH QUINOLINATE SACCHAROMYCES CEREVISIAE QPRTASE PRTASE BNA6 X-RAY STRUCTURE MECHANISM QUINOLINATE CYTOPLASM GLYCOSYLTRANSFERASE NUCLEUS PYRIDINE NUCLEOTIDE BIOSYNTHESIS TRANSFERASE
Ref.: COMPREHENSIVE X-RAY STRUCTURAL STUDIES OF THE QUINOLINATE PHOSPHORIBOSYL TRANSFERASE (BNA6) FROM SACCHAROMYCES CEREVISIAE. BIOCHEMISTRY V. 47 4039 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NTM A:300;
Valid;
none;
Kd = 0.45 mM
167.119 C7 H5 N O4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3C2O 2.3 Å EC: 2.4.2.19 CRYSTAL STRUCTURE OF THE QUINOLINATE PHOSPHORIBOSYL TRANSFERASE (BNA6) FROM SACHHAROMYCES CEREVISIAE COMPLEXED W ITH QUINOLINATE SACCHAROMYCES CEREVISIAE QPRTASE PRTASE BNA6 X-RAY STRUCTURE MECHANISM QUINOLINATE CYTOPLASM GLYCOSYLTRANSFERASE NUCLEUS PYRIDINE NUCLEOTIDE BIOSYNTHESIS TRANSFERASE
Ref.: COMPREHENSIVE X-RAY STRUCTURAL STUDIES OF THE QUINOLINATE PHOSPHORIBOSYL TRANSFERASE (BNA6) FROM SACCHAROMYCES CEREVISIAE. BIOCHEMISTRY V. 47 4039 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3C2R Kd = 0.78 mM PHT C8 H6 O4 c1ccc(c(c1....
2 3C2F Kd = 10.1 mM PRP C5 H13 O14 P3 C([C@@H]1[....
3 3C2O Kd = 0.45 mM NTM C7 H5 N O4 c1cc(c(nc1....
4 3C2V Kd = 0.78 mM PHT C8 H6 O4 c1ccc(c(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3C2R Kd = 0.78 mM PHT C8 H6 O4 c1ccc(c(c1....
2 3C2F Kd = 10.1 mM PRP C5 H13 O14 P3 C([C@@H]1[....
3 3C2O Kd = 0.45 mM NTM C7 H5 N O4 c1cc(c(nc1....
4 3C2V Kd = 0.78 mM PHT C8 H6 O4 c1ccc(c(c1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2JBM - SRT C4 H6 O6 [C@H]([C@H....
2 3C2R Kd = 0.78 mM PHT C8 H6 O4 c1ccc(c(c1....
3 3C2F Kd = 10.1 mM PRP C5 H13 O14 P3 C([C@@H]1[....
4 3C2O Kd = 0.45 mM NTM C7 H5 N O4 c1cc(c(nc1....
5 3C2V Kd = 0.78 mM PHT C8 H6 O4 c1ccc(c(c1....
6 4I9A - NCN C11 H14 N O9 P c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NTM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 NTM 1 1
2 1WD 0.513514 0.666667
3 3GQ 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3C2O; Ligand: NTM; Similar sites found: 176
This union binding pocket(no: 1) in the query (biounit: 3c2o.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.0145 0.45746 None
2 4F4S EFO 0.01135 0.45281 None
3 1FNZ A2G 0.002274 0.44416 None
4 3ZZL TRP 0.0006855 0.41835 None
5 2Q6K ADN 0.002688 0.41277 1.41343
6 1J2Z SOG 0.00004489 0.43938 1.48148
7 2Q1A 2KT 0.0006464 0.46542 1.70648
8 1V6A TRE 0.02101 0.44405 1.80723
9 1KYQ NAD 0.01223 0.42446 1.82482
10 2WLT ASP 0.00001524 0.50146 2.04082
11 4A8H PUW 0.0002918 0.45238 2.04082
12 4MOB ADP 0.003914 0.45066 2.04082
13 3L02 CP 0.002017 0.42035 2.04082
14 3L02 SN0 0.002017 0.42035 2.04082
15 3MD0 GDP 0.04348 0.41988 2.04082
16 1VCO GLN 0.004906 0.41979 2.04082
17 4IMG NGF 0.01331 0.41989 2.04778
18 1MVQ MMA 0.0005778 0.44095 2.11864
19 1FX8 BOG 0.02732 0.41273 2.13523
20 1ZJ6 G3D 0.02569 0.42357 2.13904
21 1A8S PPI 0.00972 0.44499 2.1978
22 2YLD CMO 0.04126 0.4334 2.3622
23 5T63 ALA ALA ALA ALA 0.000138 0.49151 2.38095
24 1JQN DCO 0.0003712 0.44158 2.38095
25 2Z5Y HRM 0.001533 0.43221 2.38095
26 3TFC PEP 0.02923 0.40754 2.38095
27 4J7H TRH 0.02822 0.40652 2.38095
28 1F3L SAH 0.02888 0.401 2.38095
29 1EYE PMM 0.03152 0.41946 2.5
30 1XX4 BAM 0.01531 0.44868 2.68199
31 1V8K ANP 0.0000272 0.4852 2.72109
32 4NZF ARB 0.01851 0.41807 2.72109
33 3HCH RSM 0.006418 0.44399 2.73973
34 4PNO U5P 0.000006954 0.57902 2.77778
35 3LTW HLZ 0.0215 0.44844 2.85714
36 1O68 KIV 0.02863 0.40802 2.90909
37 1WKL ADP 0.0001578 0.43187 2.91971
38 1WKL ATP 0.04459 0.40086 2.91971
39 4RJK PYR 0.04031 0.46402 2.97723
40 4B1L FRU 0.006013 0.43358 3.0303
41 1M3U KPL 0.009451 0.42877 3.0303
42 1XP8 AGS 0.0000008739 0.48512 3.06122
43 2NCD ADP 0.007365 0.46732 3.06122
44 2C9O ADP 0.0000005407 0.43317 3.06122
45 1UAS GLA 0.0183 0.41402 3.06122
46 2WL9 MBD 0.01717 0.40483 3.06122
47 4DS0 A2G GAL NAG FUC 0.04521 0.41645 3.06748
48 5D6C 57S 0.01638 0.47657 3.125
49 1NJR XYL 0.01085 0.40501 3.16901
50 1G41 ADP 0.000003714 0.44389 3.40136
51 2C5S AMP 0.02043 0.43587 3.40136
52 4KCT PYR 0.02483 0.43176 3.40136
53 3A23 GAL 0.01631 0.42097 3.40136
54 2R5V HHH 0.01021 0.4186 3.40136
55 4QN6 LNV 0.001109 0.41671 3.40136
56 4KOA NDP 0.02233 0.41649 3.40136
57 1LO8 4CA 0.00007383 0.40227 3.5461
58 1Y9Q MED 0.005972 0.47771 3.64583
59 1ONX ASP 0.000005108 0.52694 3.7415
60 3AIQ HBO 0.000003783 0.46811 3.7415
61 1YBQ BDH 0.00005556 0.46175 3.7415
62 1BGV GLU 0.0001251 0.44243 3.7415
63 3F81 STT 0.04255 0.44861 3.82514
64 2ET1 GLV 0.000005764 0.48187 3.9801
65 1UJP CIT 0.006115 0.41782 4.05904
66 1QO0 BMD 0.04497 0.4314 4.08163
67 3DGB MUC 0.0000006551 0.42712 4.08163
68 4GZP G39 0.0004606 0.42336 4.08163
69 2GGH NLQ 0.001574 0.41664 4.08163
70 4L7I SAM 0.04585 0.40301 4.08163
71 3A16 PXO 0.03527 0.40206 4.08163
72 2HW1 FRU 0.04215 0.40009 4.08163
73 3DXY SAM 0.01348 0.4127 4.12844
74 3QDY CBS 0.02023 0.4552 4.1958
75 3QDY A2G GAL 0.04361 0.44217 4.1958
76 2X1E X1E 0.01868 0.41333 4.42177
77 3L8W XAN 0.00005625 0.41245 4.42177
78 2PP3 LGT 0.01104 0.40591 4.42177
79 1L5Y BEF 0.01973 0.41057 4.51613
80 4FUA PGH 0.000629 0.45186 4.65116
81 1ULE GLA GAL NAG 0.01626 0.46644 4.66667
82 2ZO9 MLI 0.01085 0.44277 4.74453
83 1E4E PHY 0.0299 0.41404 4.7619
84 2FR6 URI 0.04369 0.40124 4.79452
85 2Q37 3AL 0.02593 0.43937 4.97238
86 3VGL BGC 0.0003981 0.45246 4.98442
87 3VGL ANP 0.0001924 0.43954 4.98442
88 2GN2 C5P 0.0006111 0.48299 5.10204
89 2YP9 SIA CMO 0.001391 0.46995 5.10204
90 1W31 SHO 0.00001726 0.43297 5.10204
91 1DRV A3D 0.000117 0.42149 5.10204
92 2F2U M77 0.04081 0.41763 5.10204
93 3TI8 LNV 0.0008506 0.41563 5.10204
94 3CI3 3PO 0.008717 0.40605 5.15464
95 3CI3 5AD 0.008717 0.40605 5.15464
96 3G89 SAM 0.008327 0.41898 5.22088
97 1K27 MTM 0.008378 0.40006 5.30035
98 3EGI ADP 0.02544 0.41075 5.33981
99 3CF6 SP1 0.01579 0.42621 5.38922
100 2FH5 GTP 0.00008818 0.43396 5.40541
101 2FKA BEF 0.01455 0.43004 5.42636
102 1DBT U5P 0.01072 0.4034 5.43933
103 1I0Z OXM 0.02016 0.46767 5.44218
104 1E4I NFG 0.0003881 0.4594 5.44218
105 3FGZ BEF 0.02526 0.40134 5.46875
106 4IEN GDP 0.001985 0.43249 5.52147
107 3PHQ KDO 0.0001843 0.62692 5.52995
108 4BPM GSH 0.000288 0.4676 5.61798
109 4BPM LVJ 0.007887 0.41113 5.61798
110 2WK1 SAH 0.01748 0.41226 5.67376
111 3VOZ 04A 0.0004274 0.48957 5.78231
112 4CIB 7UZ 0.007351 0.44081 5.78231
113 1E5F PLP 0.0447 0.40631 5.78231
114 3GJ4 GDP 0.02746 0.4011 5.88235
115 2P2V CSF 0.00001317 0.44062 5.90278
116 3CH5 GDP 0.0003743 0.44146 6.01852
117 4PB2 5UD 0.01129 0.42591 6.12245
118 1PJ6 FOL 0.001093 0.40425 6.12245
119 43CA NPO 0.04711 0.45968 6.19469
120 4ASJ N6A 0.0217 0.40339 6.48464
121 2NSJ C2R 0.0000008558 0.42494 6.50888
122 3NOJ PYR 0.00172 0.49632 6.72269
123 1A5Z OXM 0.002305 0.51397 6.80272
124 1A5Z FBP 0.0007775 0.47005 6.80272
125 1A5Z NAD 0.000646 0.40257 6.80272
126 2HZQ STR 0.02387 0.413 6.89655
127 1QDS PGA 0.03641 0.42 7.17131
128 3GCM 5GP 0.002347 0.43725 7.31707
129 1RSD PSB 0.0000002851 0.43441 7.43802
130 5DS8 GLY 5CT GLY ALA 0.002345 0.51355 7.47664
131 1QZZ SAM 0.0312 0.41635 7.48299
132 3ZGJ RMN 0.02924 0.40754 7.48299
133 4HKP TKW 0.007227 0.40167 7.48299
134 1TV5 ORO 0.0129 0.42835 7.82313
135 1TV5 FMN 0.0004651 0.41868 7.82313
136 1NU4 MLA 0.03779 0.42287 8.24742
137 1EJE FMN 0.03917 0.40325 8.33333
138 1FWY UD1 0.005047 0.40729 8.5034
139 4IF4 BEF 0.007237 0.43872 8.65385
140 4C81 CDP 0.02346 0.40845 8.69565
141 1GXU 2HP 0.0000005783 0.58399 8.79121
142 3DG6 MUC 0.02363 0.42179 8.84354
143 1Z48 FMN 0.02675 0.41616 8.84354
144 1Z41 FMN 0.04287 0.40711 8.84354
145 3WG3 A2G GAL NAG FUC 0.03905 0.40248 8.98876
146 4Q3S X7A 0.0005266 0.453 9.18367
147 1LOR BMP 0.007574 0.40817 9.21053
148 1Y75 NAG 0.04602 0.41867 9.32203
149 5A2J ALA PRO ASP THR ARG PRO 0.007912 0.48757 9.42623
150 2ZE3 AKG 0.01593 0.42409 9.45455
151 2VKL MLT 0.04352 0.45453 10
152 2W24 LYS 0.001221 0.43563 10
153 1MXI SAH 0.04244 0.40177 10
154 4M5P MLA 0.03003 0.4644 10.5442
155 3A1I UNU 0.01763 0.43492 10.5442
156 1Y0L HAN 0.007034 0.50261 11.1111
157 1R6N 434 0.006783 0.44472 11.3744
158 1CFV E3G 0.00168 0.43954 11.5044
159 1RZM E4P 0.0231 0.45206 11.5646
160 4QDF 30Q 0.01145 0.40535 11.9048
161 1N9L FMN 0.04446 0.40091 11.9266
162 2OFE NAG 0.02375 0.44615 11.9718
163 5DRN 5CT 0.01342 0.4817 12.093
164 3I0O ADP 0.02061 0.43171 12.585
165 3DER ALA LYS 0.03519 0.40256 12.585
166 3H0L ADP 0.03292 0.40082 12.766
167 1SS4 GSH 0.04952 0.4638 13.0719
168 4PTZ FMN 0.02507 0.41141 13.089
169 1UGX GAL MGC 0.003827 0.41845 13.5338
170 1W8S FBP 0.004839 0.43022 13.6882
171 1NVV GNP 0.00004174 0.4195 13.9456
172 1LNX URI 0.009787 0.456 16.0494
173 1SJW NGV 0.0005181 0.42663 16.6667
174 2BMK PDD 0.04746 0.43247 23.8938
175 2BOS GLA GAL GLC 0.0201 0.424 33.8235
176 2V8W MGO 0.032 0.40545 42.8571
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