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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: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 PPC 1 1
2 RI2 0.695652 0.906977
3 PRP 0.615385 0.930233
4 G16 0.588235 0.826087
5 T6P 0.527273 0.791667
6 AHG 0.5 0.886364
7 RP5 0.469388 0.906977
8 HSX 0.469388 0.906977
9 ABF 0.469388 0.906977
10 FDQ 0.45283 0.909091
11 GRF 0.45098 0.703704
12 BG6 0.442308 0.822222
13 BGP 0.442308 0.822222
14 50A 0.442308 0.808511
15 A6P 0.442308 0.822222
16 M6D 0.442308 0.822222
17 RF5 0.442308 0.808511
18 G6P 0.442308 0.822222
19 M6P 0.442308 0.822222
20 XYT 0.430769 0.791667
21 R1P 0.411765 0.886364
22 GLP 0.410714 0.698113
23 4R1 0.410714 0.698113
24 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 with APoc: 138
This union binding pocket(no: 1) in the query (biounit: 1qpr.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5C8W PCG None
2 1LYX PGA None
3 1Z44 FMN 1.05634
4 1Z48 FMN 1.05634
5 5FIT AP2 1.36054
6 5B0I BOG 1.40845
7 3IT1 TLA 1.76056
8 4IFP MAL 1.76056
9 2C91 NAP 2.11268
10 2BP1 NDP 2.11268
11 5AHN IMP 2.11268
12 1OVD FMN 2.11268
13 1OVD ORO 2.11268
14 5T79 NDP 2.11268
15 1M3U KPL 2.27273
16 1CT9 AMP 2.46479
17 2OEM 1AE 2.46479
18 5DFM MAL 2.46479
19 2ZE3 AKG 2.54545
20 1QGQ UDP 2.7451
21 4TQK NAG 2.8169
22 4HKP 16B 2.8169
23 5O2N FLC 2.8169
24 3U6W KIV 2.8169
25 4HKP TKW 2.8169
26 3MI2 PFU 2.86738
27 6G47 SIA 2.87081
28 1UJP CIT 2.95203
29 3CV2 OXL 3.16901
30 4NZF ARB 3.16901
31 4ORM ORO 3.16901
32 4ORM FMN 3.16901
33 4ORM 2V6 3.16901
34 4OAG ADP 3.16901
35 1JQN DCO 3.16901
36 1H5R G1P 3.16901
37 1SW0 PGA 3.22581
38 1O68 KIV 3.27273
39 1R6N 434 3.31754
40 1XF1 CIT 3.52113
41 5J5R IMP 3.52113
42 5J5R 6G1 3.52113
43 4UWM FMN 3.52113
44 2YFO GAL 3.52113
45 2YFO GLA 3.52113
46 3W9Z FMN 3.52113
47 1LQA NDP 3.52113
48 1YNQ NDP 3.87324
49 1ZGS XMM 3.87324
50 4OYA 1VE 3.87324
51 1O5Q PYR 3.87324
52 4JN6 OXL 3.87324
53 4UTU LRY 3.93013
54 4UTW RFW 3.93013
55 1TE2 PGA 3.9823
56 3U40 ADN 4.13223
57 4AMW 5DI 4.22535
58 2C6Q NDP 4.22535
59 5XFV FMN 4.22535
60 3B0P FMN 4.57143
61 1Y9Q MED 4.6875
62 2F6U CIT 4.70085
63 5EY0 GTP 4.74453
64 1TB3 FMN 4.92958
65 3FYP PEP 5
66 4XW2 SIM 5.05051
67 5A5W GUO 5.13834
68 1GVE NAP 5.19878
69 3GLC R5P 5.28169
70 5EXK MET 5.28169
71 5D4Y BXP 5.28169
72 1UAS GLA 5.28169
73 4JEJ 1GP 5.32787
74 1PVN MZP 5.58511
75 1EHH NAG NAG NAG 5.61798
76 1J3I WRA 5.6338
77 1J3I NDP 5.6338
78 2BO4 FLC 5.6338
79 3A23 GAL 5.6338
80 1LBF 137 5.66802
81 4BS0 6NT 5.98592
82 3CF6 SP1 5.98802
83 4LAE NAP 5.98802
84 4LAE 1VM 5.98802
85 5FYR INS 6.33803
86 3EAU NDP 6.33803
87 3EAU PDN 6.33803
88 1W31 SHO 6.33803
89 1Q6O LG6 6.48148
90 1ME8 RVP 6.69014
91 1V0L XIF XYP 6.69014
92 1X1Z BMP 6.74603
93 6F4W FMC 6.86695
94 1M5W DXP 6.99588
95 3BLI PYR 7.04225
96 1CX9 NHP 7.04225
97 6GVD FDK 7.04225
98 3KRU FMN 7.04225
99 5O5Y GLC 7.04225
100 3EXS 5RP 7.23982
101 1VBR XYS XYP 7.39437
102 3RK1 ATP 7.39437
103 1LOR BMP 7.45614
104 1W8S FBP 7.60456
105 2YPI PGA 7.69231
106 5YRG BGC GLC 7.74648
107 2TPS TPS 7.92952
108 5OLK DTP 8.09859
109 3E3U NVC 8.12183
110 1YTV MAL 8.33333
111 3T7V MD0 8.4507
112 1GPM CIT 8.4507
113 2FLI DX5 8.63636
114 1EXB NDP 8.73786
115 5D3X 4IP 8.98204
116 5X7Q GLC GLC GLC GLC 9.15493
117 4NWJ 3PG 9.50704
118 4B1L FRU 9.69697
119 4NMC FAD 9.85915
120 4NMC 2OP 9.85915
121 5YJS SAL 10.2113
122 5E9G GLV 10.2113
123 4NAE 1GP 10.2222
124 1Z0N BCD 10.4167
125 1VKF CIT 10.6383
126 4Z1D PEP 10.8696
127 5LXT GTP 11.1888
128 1CS4 FOK 13.0282
129 1CS4 101 13.0282
130 1TZJ A3B 13.3803
131 4JTA NAP 13.5135
132 3HP8 SUC 13.6364
133 1V1A KDG 13.7324
134 2GJ5 VD3 14.1975
135 6CS9 PIO 17.0732
136 4YEE 4CQ 20
137 4Z87 5GP 20.0704
138 3QH2 3NM 22.1719
Pocket No.: 2; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found with APoc: 86
This union binding pocket(no: 2) in the query (biounit: 1qpr.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5FIT AP2 1.36054
2 3STK PLM 1.51515
3 4CE5 PDG 1.76056
4 3BL7 DD1 1.76056
5 3RIY NAD 1.8315
6 4JYD SAH 2.11268
7 1FDQ HXA 2.29008
8 4JSR 1NQ 2.46479
9 1W6U NAP 2.46479
10 2WME NAP 2.46479
11 1PZL MYR 2.53165
12 2ZE3 AKG 2.54545
13 3FS1 MYR 2.6087
14 1DR1 NAP 2.6455
15 1DR1 HBI 2.6455
16 2FR1 NDP 2.8169
17 1T90 NAD 2.8169
18 4HXY NDP 2.8169
19 4IPN 1FT 2.8169
20 2BL9 NDP 2.94118
21 2BL9 CP6 2.94118
22 1PJS NAD 3.16901
23 1R6N 434 3.31754
24 1VL8 NAP 3.37079
25 1XF1 CIT 3.52113
26 4UUG PXG 3.52113
27 1KOJ PAN 3.52113
28 4GXQ ATP 3.52113
29 4FUT ATP 3.52113
30 3CW9 AMP 3.52113
31 3VPD CIT 3.55872
32 1IYE PGU 3.87324
33 3EWP APR 3.9548
34 4RF2 NAP 4.04412
35 1N0U SO1 4.22535
36 1RM0 NAI 4.22535
37 2QE0 NAP 4.22535
38 1NPD NAD 4.22535
39 1S7G NAD 4.34783
40 2WUF KEM 4.57746
41 4JK3 NAD 4.57746
42 3WXL ADP 4.57746
43 4KXQ APR 4.62633
44 6CI9 NAP 4.6332
45 5EY0 GTP 4.74453
46 4M0R 644 4.74934
47 1NM5 NAD 4.92611
48 6EZ6 C5Z 4.92958
49 2JAH NDP 4.92958
50 2VHW NAI 4.92958
51 3ZV6 NAD 4.98221
52 2GZ3 NAP 5.28169
53 2JAP NDP 5.28169
54 3U4C NDP 5.33808
55 5FFF 5XC 5.44747
56 1GQ2 NAP 5.6338
57 2I3G NAP 5.6338
58 1LSS NAD 5.71429
59 1AE1 NAP 5.86081
60 1W73 NAP 5.96026
61 1W8D NAP 5.96026
62 2HK9 ATR 6.18182
63 5WP4 SAH 6.33803
64 3DAA PDD 6.4982
65 5L9O GOP 6.71642
66 4QVB F42 6.80272
67 1V0O INR 7.04225
68 4POW OP1 7.16981
69 4NG2 OHN 7.6087
70 2DBZ NAP 7.74648
71 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 8.4507
72 5KO1 6UY 8.83392
73 1ST0 GTG 9.15493
74 5E9G GLV 10.2113
75 3TN7 NJP 10.5058
76 1ID0 ANP 11.1842
77 4FC7 COA 11.5523
78 4FC7 NAP 11.5523
79 4XIZ LPP 11.7647
80 4B7S QLE 13.0282
81 2G50 PYR 13.7324
82 4XJC TTP 14.1243
83 1P4A PCP 14.7887
84 4H6Q FAD 19.0141
85 4H6Q TFB 19.0141
86 5L0S UDP 19.0476
Pocket No.: 3; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found with APoc: 41
This union binding pocket(no: 3) in the query (biounit: 1qpr.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2EXX NAP 1.76056
2 4IFP MAL 1.76056
3 6EQS BV8 1.81818
4 1JCM 137 1.9305
5 1ADO 13P 2.11268
6 4GKV NAD 2.11268
7 2WOX NDP 2.46479
8 3FXU TSU 2.46479
9 5AZA MAL 2.46479
10 2WE5 ADP 2.46479
11 1UP7 NAD 2.8169
12 2ART LPA AMP 3.05344
13 4D4U FUC GAL NAG 3.16901
14 5O4J SAH 3.28467
15 5O4J 9KH 3.28467
16 5GMD AGS 3.38462
17 4HIA FMN 3.40909
18 4UWH JXM 3.52113
19 1E19 ADP 3.87324
20 1UWK NAD 4.22535
21 1UWK URO 4.22535
22 1VI2 NAD 4.22535
23 3QUR FM4 4.22535
24 3QUR ADP 4.22535
25 1WUR 8DG 4.54545
26 5C2H 4XU 4.57746
27 5FEU NAP 4.92958
28 3ZV6 4HB 4.98221
29 4J7U NAP 5.28169
30 4J7U YTZ 5.28169
31 3HAZ FAD 5.28169
32 1J3I NDP 5.6338
33 2AE2 PTO 5.76923
34 2AE2 NAP 5.76923
35 1F06 NDP 6.33803
36 1F06 2NP 6.33803
37 1XPK CAA 6.69014
38 6D1U MAL 7.74648
39 4NMC 2OP 9.85915
40 4NMC FAD 9.85915
41 5BJZ MAL 11.5741
Pocket No.: 4; Query (leader) PDB : 1QPR; Ligand: PPC; Similar sites found with APoc: 42
This union binding pocket(no: 4) in the query (biounit: 1qpr.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3G2Y GF4 1.90114
2 5XK9 DMA 2.15517
3 1DQX BMP 2.62172
4 2BW7 ECS 2.73973
5 4IPN 1FT 2.8169
6 2QCD U5P 3.07692
7 5VKI THR NGA GAL NAG 3.125
8 5UXM PEP 3.16901
9 1YFS ALA 3.16901
10 3R4S SIA 3.16901
11 5L13 6ZE 3.16901
12 3K5X P8D 3.52113
13 3BP1 GUN 3.52113
14 5DEY 59T 3.52113
15 4XFR CIT 3.52113
16 1SR9 KIV 3.87324
17 5CPR 539 4.57746
18 5IM3 DTP 4.57746
19 4WOE ADP 4.57746
20 4C01 QY9 4.60993
21 4M0R 644 4.74934
22 1CHM CMS 4.92958
23 1EN2 NAG NAG NAG NAG 5.61798
24 3G6K POP 5.6338
25 2Q1W NAD 5.6338
26 2ZRU FMN 5.6338
27 3G6K FAD 5.6338
28 4GLW NMN 5.98592
29 1KBI PYR 5.98592
30 1KBI FMN 5.98592
31 3BW2 FMN 6.69014
32 4O8A FAD 7.39437
33 5VX9 FUC GAL NAG GAL BGC 8.07453
34 1OFD FMN 8.4507
35 2Y88 2ER 8.60656
36 4RW3 IPD 9.50704
37 3CTL S6P 10.8225
38 5KF6 FAD 11.9718
39 5KF6 TFB 11.9718
40 2GU8 796 13.0282
41 4B2D SER 13.7324
42 2Q3O FMN 14.7887
Pocket No.: 5; Query (leader) PDB : 1QPR; Ligand: PPC; Similar sites found with APoc: 11
This union binding pocket(no: 5) in the query (biounit: 1qpr.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3TFC PEP 1.05634
2 2PFZ PCA 2.11268
3 2F2H XTG 2.8169
4 3UDG TMP 3.16901
5 4D4U FUC GAL NAG 3.16901
6 1N7G NDP 3.16901
7 1N7G GDR 3.16901
8 3WXL ADP 4.57746
9 5WS9 ATP 5.6338
10 2AL2 PEP 7.74648
11 5IHE D5M 15.493
Pocket No.: 6; Query (leader) PDB : 1QPR; Ligand: PPC; Similar sites found with APoc: 9
This union binding pocket(no: 6) in the query (biounit: 1qpr.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 6B5G NAD 1.76056
2 6B5G CQY 1.76056
3 2IRY DGT 3.52113
4 4PMZ BXP 4.22535
5 5A89 FMN 5.76923
6 1KBJ FMN 5.98592
7 4JGP PYR 5.99078
8 2CBT TH2 7.14286
9 4S1D 41M 12.1495
Pocket No.: 7; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found with APoc: 14
This union binding pocket(no: 7) in the query (biounit: 1qpr.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 6A8H AHR AHR AHR 2.46479
2 3MJY IJZ 2.46479
3 3MJY FMN 2.46479
4 5U83 ZN8 2.83019
5 6F3M NAD 3.16901
6 5THQ NDP 3.30882
7 5K3W PLP 3.52113
8 4WW8 VD9 3.80228
9 5FFF NAP 5.44747
10 1XPK HMG 6.69014
11 5ODQ FAD 10
12 3C5E ATP 10.2113
13 2EV9 SKM 10.5634
14 2EV9 NAP 10.5634
Pocket No.: 8; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found with APoc: 14
This union binding pocket(no: 8) in the query (biounit: 1qpr.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3AKK ADP 2.8169
2 4RDZ MYR 3.87324
3 2PT9 2MH 4.04984
4 2GSU AMP 4.22535
5 1ORR NAD 4.57746
6 4YZC STU 5.28169
7 1LLU NAD 5.28169
8 1GS5 NLG 5.42636
9 1GS5 ANP 5.42636
10 2Q1W NAD 5.6338
11 1E2S CSN 6.69014
12 2HOX P1T 9.50704
13 5MR6 FAD 10.9155
14 5C8L GLC 18.6813
Pocket No.: 9; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found with APoc: 5
This union binding pocket(no: 9) in the query (biounit: 1qpr.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2FTB OLA 2.4
2 6AM8 PLT 2.46479
3 2J4K U5P 2.65487
4 6FKW PQQ 4.57746
5 3IAL PR8 4.92958
Pocket No.: 10; Query (leader) PDB : 1QPR; Ligand: PPC; Similar sites found with APoc: 9
This union binding pocket(no: 10) in the query (biounit: 1qpr.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZX2 RAM None
2 6C1S EFV 2.11268
3 4RL4 PPV 2.83019
4 2PFY PCA 4.22535
5 6F5W KG1 5.6338
6 5A89 ADP 5.76923
7 3QTP 2PG 5.98592
8 4F8L AES 6.2069
9 4L9Z OXL 10.2113
Pocket No.: 11; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found with APoc: 6
This union binding pocket(no: 11) in the query (biounit: 1qpr.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1OAA OAA 5.01931
2 2DTX BMA 6.06061
3 2CDC XYP 10.9155
4 2CDC XYS 10.9155
5 2CDC NAP 10.9155
6 6E2B PT7 11.8421
Pocket No.: 12; Query (leader) PDB : 1QPR; Ligand: PPC; Similar sites found with APoc: 19
This union binding pocket(no: 12) in the query (biounit: 1qpr.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKA FMN 1.76056
2 2WSI FAD 2.11268
3 1JQ3 AAT 2.46479
4 1XSE NDP 2.46479
5 1B4N GUA 2.8169
6 4IMO PWZ 2.84091
7 6FK3 PPI 3.52113
8 5KJW 53C 3.52113
9 2G37 FAD 4.57746
10 6GKV F2W 6.33803
11 1FDJ 13P 6.33803
12 5VX5 FUC GAL NAG GAL BGC 6.79012
13 5M42 FMN 7.16846
14 3OVR 5SP 7.89474
15 1GTE FMN 8.80282
16 1GTE IUR 8.80282
17 4YEF 4CQ 11.236
18 2H8Z 8CM 11.6197
19 2H8Z FMN 11.6197
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