Receptor
PDB id Resolution Class Description Source Keywords
1QPR 2.45 Å EC: 2.4.2.19 QUINOLINATE PHOSPHORIBOSYLTRANSFERASE (QAPRTASE) FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH PHTHALATE AND P RPCP MYCOBACTERIUM TUBERCULOSIS H37RV PRTASE DE NOVO NAD BIOSYNTHESIS PRPP TRANSFERASE PHOSPHORIBOSYLTRANSFERASE QUINOLINIC ACID STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC
Ref.: CRYSTAL STRUCTURE OF QUINOLINIC ACID PHOSPHORIBOSYLTRANSFERASE FROM MYCOBACTERIUM TUBERCULOSIS: A POTENTIAL TB DRUG TARGET. STRUCTURE V. 6 1587 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:286;
A:287;
B:286;
B:287;
C:286;
C:287;
D:286;
D:287;
E:286;
E:287;
F:286;
F:287;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
PHT A:1;
B:1;
C:1;
D:1;
E:1;
F:1;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
166.131 C8 H6 O4 c1ccc...
PPC A:288;
B:288;
C:288;
D:288;
E:288;
F:288;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
388.097 C6 H15 O13 P3 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QPR 2.45 Å EC: 2.4.2.19 QUINOLINATE PHOSPHORIBOSYLTRANSFERASE (QAPRTASE) FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH PHTHALATE AND P RPCP MYCOBACTERIUM TUBERCULOSIS H37RV PRTASE DE NOVO NAD BIOSYNTHESIS PRPP TRANSFERASE PHOSPHORIBOSYLTRANSFERASE QUINOLINIC ACID STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC
Ref.: CRYSTAL STRUCTURE OF QUINOLINIC ACID PHOSPHORIBOSYLTRANSFERASE FROM MYCOBACTERIUM TUBERCULOSIS: A POTENTIAL TB DRUG TARGET. STRUCTURE V. 6 1587 1998
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1QPQ - NTM C7 H5 N O4 c1cc(c(nc1....
2 1QPR - PHT C8 H6 O4 c1ccc(c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1QPQ - NTM C7 H5 N O4 c1cc(c(nc1....
2 1QPR - PHT C8 H6 O4 c1ccc(c(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2B7N - NTM C7 H5 N O4 c1cc(c(nc1....
2 1QPQ - NTM C7 H5 N O4 c1cc(c(nc1....
3 1QPR - PHT C8 H6 O4 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PHT; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 PHT 1 1
2 KLW 0.68 0.625
3 SAL 0.576923 0.636364
4 OSB 0.5625 0.727273
5 3SK 0.555556 0.705882
6 3GQ 0.5 1
7 AIN 0.441176 0.652174
8 PMA 0.434783 1
9 DBH 0.433333 0.625
10 BEZ 0.423077 0.625
Ligand no: 2; Ligand: PPC; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 PPC 1 1
2 PRP 0.615385 0.930233
3 G16 0.588235 0.826087
4 T6P 0.527273 0.791667
5 AHG 0.5 0.886364
6 ABF 0.469388 0.906977
7 RP5 0.469388 0.906977
8 HSX 0.469388 0.906977
9 FDQ 0.45283 0.909091
10 GRF 0.45098 0.703704
11 50A 0.442308 0.808511
12 M6D 0.442308 0.822222
13 G6P 0.442308 0.822222
14 RF5 0.442308 0.808511
15 BGP 0.442308 0.822222
16 BG6 0.442308 0.822222
17 A6P 0.442308 0.822222
18 M6P 0.442308 0.822222
19 R1P 0.411765 0.886364
20 GLP 0.410714 0.698113
21 4R1 0.410714 0.698113
22 P3M 0.405797 0.791667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QPR; Ligand: PPC; Similar sites found: 62
This union binding pocket(no: 1) in the query (biounit: 1qpr.bio3) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Z44 FMN 0.01044 0.4066 1.05634
2 5FIT AP2 0.01513 0.40274 1.36054
3 4IFP MAL 0.02198 0.40258 1.76056
4 1OVD FMN 0.008148 0.4135 2.11268
5 1M3U KPL 0.0103 0.41916 2.27273
6 2ZE3 AKG 0.0115 0.42191 2.54545
7 4HKP 16B 0.005643 0.40788 2.8169
8 3U6W KIV 0.02844 0.40195 2.8169
9 3MI2 PFU 0.02472 0.40153 2.86738
10 1UJP CIT 0.002107 0.43043 2.95203
11 3CV2 OXL 0.008067 0.42793 3.16901
12 4NZF ARB 0.01127 0.42179 3.16901
13 4ORM 2V6 0.02948 0.40672 3.16901
14 4ORM ORO 0.02948 0.40672 3.16901
15 4ORM FMN 0.02948 0.40672 3.16901
16 1JQN DCO 0.01627 0.40122 3.16901
17 1H5R G1P 0.01656 0.40086 3.16901
18 1O68 KIV 0.01094 0.42245 3.27273
19 1R6N 434 0.01404 0.41922 3.31754
20 4UWM FMN 0.0104 0.41052 3.52113
21 3W9Z FMN 0.006514 0.40516 3.52113
22 1LQA NDP 0.01223 0.40346 3.52113
23 4OYA 1VE 0.02522 0.40936 3.87324
24 4UTU LRY 0.008404 0.41099 3.93013
25 1TE2 PGA 0.02281 0.40571 3.9823
26 3U40 ADN 0.007916 0.4122 4.13223
27 4AMW 5DI 0.01143 0.42216 4.22535
28 3B0P FMN 0.006633 0.41194 4.57143
29 1Y9Q MED 0.02089 0.40942 4.6875
30 2F6U CIT 0.007123 0.43206 4.70085
31 1TB3 FMN 0.009616 0.40333 4.92958
32 5A5W GUO 0.001201 0.45396 5.13834
33 3GLC R5P 0.002698 0.43845 5.28169
34 1UAS GLA 0.02087 0.40372 5.28169
35 3A23 GAL 0.02827 0.40112 5.6338
36 1LBF 137 0.0004598 0.41821 5.66802
37 4BS0 6NT 0.01446 0.41176 5.98592
38 4LAE NAP 0.01311 0.41587 5.98802
39 4LAE 1VM 0.01311 0.41587 5.98802
40 1W31 SHO 0.01859 0.41158 6.33803
41 1Q6O LG6 0.0006079 0.42094 6.48148
42 1ME8 RVP 0.005538 0.42097 6.69014
43 1V0L XIF XYP 0.02101 0.40781 6.69014
44 1X1Z BMP 0.01654 0.40963 6.74603
45 5MX4 HPA 0.02453 0.40073 6.86695
46 4TWP AXI 0.04033 0.40017 7.01107
47 5M12 7D0 0.002174 0.44292 7.04225
48 3KRU FMN 0.003679 0.4241 7.04225
49 3EXS 5RP 0.0008916 0.46666 7.23982
50 1VBR XYS XYP 0.009197 0.42163 7.39437
51 1W8S FBP 0.00529 0.42035 7.60456
52 2YPI PGA 0.01307 0.40975 7.69231
53 2TPS TPS 0.0005107 0.42087 7.92952
54 3T7V MD0 0.01228 0.41988 8.4507
55 1GPM CIT 0.02786 0.40352 8.4507
56 5D3X 4IP 0.005235 0.43451 8.98204
57 4NWJ 3PG 0.004191 0.42745 9.50704
58 4B1L FRU 0.00526 0.44712 9.69697
59 4NAE 1GP 0.00309 0.45146 10.2222
60 1TZJ A3B 0.02251 0.40615 13.3803
61 2GJ5 VD3 0.008127 0.41354 14.1975
62 3QH2 3NM 0.001596 0.46544 22.1719
Pocket No.: 2; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found: 31
This union binding pocket(no: 2) in the query (biounit: 1qpr.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RIY NAD 0.02198 0.42086 1.8315
2 1FDQ HXA 0.01839 0.41931 2.29008
3 2ZE3 AKG 0.006967 0.40144 2.54545
4 3FS1 MYR 0.01119 0.41721 2.6087
5 1DR1 NAP 0.02902 0.42182 2.6455
6 1DR1 HBI 0.02902 0.42182 2.6455
7 1T90 NAD 0.03483 0.4125 2.8169
8 4HXY NDP 0.04692 0.40391 2.8169
9 2BL9 CP6 0.03216 0.41669 2.94118
10 2BL9 NDP 0.03216 0.41669 2.94118
11 1R6N 434 0.01017 0.40438 3.31754
12 4UUG PXG 0.01348 0.4232 3.52113
13 1KOJ PAN 0.01279 0.42078 3.52113
14 1IYE PGU 0.0222 0.42 3.87324
15 1N0U SO1 0.008267 0.42683 4.22535
16 3WXL ADP 0.005147 0.40731 4.57746
17 4JK3 NAD 0.03952 0.40115 4.57746
18 5EY0 GTP 0.01801 0.40039 4.74453
19 2VHW NAI 0.0454 0.40376 4.92958
20 3U4C NDP 0.03899 0.40484 5.33808
21 3MJE NDP 0.009861 0.44192 5.84677
22 1AE1 NAP 0.02697 0.41533 5.86081
23 4NG2 OHN 0.02857 0.40535 7.6087
24 2DBZ NAP 0.04505 0.40215 7.74648
25 5KO1 6UY 0.004903 0.43431 8.83392
26 3TN7 NJP 0.02336 0.41863 10.5058
27 1ID0 ANP 0.01165 0.41635 11.1842
28 4FC7 NAP 0.04162 0.4176 11.5523
29 4FC7 COA 0.04162 0.4176 11.5523
30 4XIZ LPP 0.03933 0.40476 11.7647
31 5L0S UDP 0.03142 0.40137 19.0476
Pocket No.: 3; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1qpr.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1QPR; Ligand: PPC; 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: 1qpr.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1QPR; Ligand: PPC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1qpr.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1QPR; Ligand: PPC; Similar sites found: 13
This union binding pocket(no: 6) in the query (biounit: 1qpr.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1DQX BMP 0.006934 0.40069 2.62172
2 3UDG TMP 0.006569 0.42623 3.16901
3 4PMZ BXP 0.02988 0.40035 4.22535
4 4JEJ 1GP 0.001524 0.40068 5.32787
5 1EN2 NAG NAG NAG NAG 0.02118 0.40756 5.61798
6 5A89 FMN 0.02156 0.40291 5.76923
7 1KBI PYR 0.006417 0.41006 5.98592
8 2CBT TH2 0.01294 0.41698 7.14286
9 4O8A FAD 0.01357 0.40092 7.39437
10 4RW3 IPD 0.02115 0.40177 9.50704
11 5KF6 FAD 0.01424 0.4023 11.9718
12 5KF6 TFB 0.01424 0.4023 11.9718
13 2GU8 796 0.03217 0.40167 13.0282
Pocket No.: 7; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found: 10
This union binding pocket(no: 7) in the query (biounit: 1qpr.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JCM 137 0.0182 0.4046 1.9305
2 2WE5 ADP 0.02045 0.40015 2.46479
3 1UP7 NAD 0.03225 0.40088 2.8169
4 5U83 ZN8 0.01435 0.40079 2.83019
5 5THQ NDP 0.04541 0.40181 3.30882
6 1UWK NAD 0.02646 0.42595 4.22535
7 4J7U NAP 0.03861 0.42098 5.28169
8 4J7U YTZ 0.03861 0.42098 5.28169
9 2EV9 SKM 0.03041 0.41522 10.5634
10 2EV9 NAP 0.03041 0.41522 10.5634
Pocket No.: 8; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1qpr.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found: 2
This union binding pocket(no: 9) in the query (biounit: 1qpr.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WOX NDP 0.04942 0.40698 2.46479
2 4RDZ MYR 0.02157 0.40468 3.87324
Pocket No.: 10; Query (leader) PDB : 1QPR; Ligand: PPC; Similar sites found: 5
This union binding pocket(no: 10) in the query (biounit: 1qpr.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G2Y GF4 0.01581 0.41477 1.90114
2 4D4U FUC GAL NAG 0.01619 0.40759 3.16901
3 2PFY PCA 0.02875 0.40166 4.22535
4 5A89 ADP 0.02106 0.40161 5.76923
5 4GLW NMN 0.01682 0.40478 5.98592
Pocket No.: 11; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1qpr.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1QPR; Ligand: PPC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1qpr.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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