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Receptor
PDB id Resolution Class Description Source Keywords
2XWL 1.49 Å EC: 2.7.7.60 CRYSTAL STRUCTURE OF ISPD FROM MYCOBACTERIUM SMEGMATIS IN CO WITH CTP AND MG MYCOBACTERIUM SMEGMATIS TRANSFERASE MEP PATHWAY
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES ON MYCOBACTERIAL ENZYMES ACTA CRYSTALLOGR.,SECT.D V. 67 403 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CTP A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
483.156 C9 H16 N3 O14 P3 C1=CN...
MG A:300;
B:300;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XWL 1.49 Å EC: 2.7.7.60 CRYSTAL STRUCTURE OF ISPD FROM MYCOBACTERIUM SMEGMATIS IN CO WITH CTP AND MG MYCOBACTERIUM SMEGMATIS TRANSFERASE MEP PATHWAY
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES ON MYCOBACTERIAL ENZYMES ACTA CRYSTALLOGR.,SECT.D V. 67 403 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2XWL - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 2XWM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2XWL - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 2XWM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1I52 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 1INI - CDM C14 H25 N3 O14 P2 C[C@](CO)(....
3 2XWL - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 2XWM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
5 4NAL ic50 = 2.2 uM H70 C10 H4 Br3 Cl2 N O c1c(cc(c(c....
6 5MRO ic50 = 2 uM Q9P C12 H9 Cl N4 O c1ccc(cc1)....
7 5HS2 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CTP; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 CTP 1 1
2 HF4 1 1
3 CDP 0.895522 1
4 CAR 0.753623 0.985507
5 C 0.753623 0.985507
6 C5P 0.753623 0.985507
7 7XL 0.74026 0.944444
8 C2G 0.734177 0.957747
9 C5G 0.702381 0.944444
10 CDM 0.690476 0.894737
11 CDC 0.678571 0.82716
12 CXY 0.674419 0.944444
13 UTP 0.620253 0.942029
14 1AA 0.617021 0.906667
15 DCP 0.609756 0.90411
16 AR3 0.608696 0.857143
17 CTN 0.608696 0.857143
18 GTF 0.595238 0.90411
19 C C C C 0.58427 0.916667
20 91P 0.582524 0.851852
21 I5A 0.577465 0.816901
22 C C 0.568182 0.929577
23 UDP 0.54321 0.942029
24 MCN 0.542056 0.819277
25 2AA 0.542056 0.693878
26 C3P 0.538462 0.942857
27 PMT 0.52381 0.85
28 YYY 0.52381 0.90411
29 GCQ 0.523256 0.90411
30 CSQ 0.520408 0.905405
31 CSV 0.520408 0.905405
32 16B 0.518519 0.917808
33 PCD 0.517544 0.781609
34 C2P 0.5 0.957143
35 GPC 0.495575 0.819277
36 FN5 0.495413 0.871795
37 CSF 0.491071 0.871795
38 DKZ 0.481013 0.746667
39 8GT 0.473118 0.907895
40 UNP 0.47191 0.915493
41 TKW 0.46988 0.971429
42 H6Y 0.463158 0.855263
43 5HM 0.458824 0.958333
44 G C 0.45614 0.8375
45 MGT 0.453608 0.829268
46 UPP 0.452632 0.888889
47 UDH 0.452632 0.844156
48 GUD 0.447917 0.888889
49 UPG 0.447917 0.888889
50 UFM 0.447917 0.888889
51 GDU 0.447917 0.888889
52 DCM 0.447059 0.890411
53 DC 0.447059 0.890411
54 A C A C 0.440678 0.835443
55 UPF 0.434343 0.842105
56 UFG 0.434343 0.842105
57 U2F 0.434343 0.842105
58 U5P 0.433735 0.927536
59 U 0.433735 0.927536
60 660 0.43299 0.876712
61 URM 0.43299 0.876712
62 UP5 0.432432 0.857143
63 5GW 0.431579 0.890411
64 UPU 0.430108 0.887324
65 U A C C 0.428571 0.846154
66 PRT 0.424528 0.842105
67 C5P SIA 0.423729 0.893333
68 DOC 0.423529 0.890411
69 G3N 0.421569 0.890411
70 G G G C 0.421488 0.85
71 G8D 0.421053 0.907895
72 UDX 0.42 0.888889
73 UAD 0.42 0.888889
74 A G C C 0.418033 0.848101
75 2KH 0.417582 0.915493
76 3UC 0.417476 0.842105
77 4GW 0.415842 0.866667
78 UGB 0.411765 0.901408
79 V12 0.411765 0.75
80 USQ 0.411765 0.780488
81 UGA 0.411765 0.901408
82 CG2 0.410256 0.873418
83 GEO 0.407407 0.783784
84 G C C C 0.404762 0.860759
85 NVG 0.403846 0.731707
86 44P 0.402299 0.902778
87 8OD 0.402062 0.855263
88 A U C C 0.4 0.835443
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XWL; Ligand: CTP; Similar sites found with APoc: 148
This union binding pocket(no: 1) in the query (biounit: 2xwl.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5IXB LGA None
2 3IWD M2T None
3 4OUJ LBT 1.79372
4 6FTB M0E 1.90476
5 2BME GNP 2.15054
6 2WPF FAD 2.24215
7 2WPF WPF 2.24215
8 2J0B UDP 2.24215
9 5BO9 CSF 2.24215
10 1RQ5 CTT 2.24215
11 1V59 FAD 2.69058
12 3QJ4 FAD 2.69058
13 3OH3 UAD 2.69058
14 2HQM FAD 2.69058
15 2NVK FAD 3.13901
16 3GF4 UPG 3.13901
17 3GF4 FAD 3.13901
18 3FG2 FAD 3.13901
19 5MIT NAP 3.13901
20 5MIT FAD 3.13901
21 4OYA 1VE 3.13901
22 4JSR 1NQ 3.13901
23 3S1S SAH 3.13901
24 2YQS UD1 3.58744
25 2BO4 FLC 3.58744
26 5XHA FRU 3.58744
27 6A6A DAL 3.58744
28 1EU8 TRE 3.58744
29 3C6K SPD 3.58744
30 3C6K MTA 3.58744
31 5H4S RAM 3.58744
32 2RGH FAD 3.58744
33 5TTJ FAD 3.58744
34 1JV1 UD1 4.03587
35 2YG3 FAD 4.03587
36 2D7I UDP 4.03587
37 1U0J ADP 4.03587
38 1LVW TYD 4.4843
39 6FP4 E1T 4.4843
40 6FP4 FAD 4.4843
41 2A8X FAD 4.4843
42 4M52 FAD 4.4843
43 4J56 FAD 4.4843
44 1GET FAD 4.4843
45 1GET NAP 4.4843
46 6GAS FAD 4.4843
47 2ICY UPG 4.4843
48 5M04 GDP 4.4843
49 5TE1 7A2 4.4843
50 3HDY GDU 4.93274
51 3HDY FDA 4.93274
52 3HDY FAD 4.93274
53 1PS9 FAD 4.93274
54 6F7L FAD 4.93274
55 3LZW FAD 4.93274
56 4MO2 FDA 4.93274
57 4MO2 FAD 4.93274
58 4Z24 FAD 4.93274
59 4DDY DN6 4.93274
60 6BR7 BEF 5.26316
61 1Q9I TEO 5.38117
62 1Q9I FAD 5.38117
63 4RPL FAD 5.38117
64 4RPL 3UC 5.38117
65 1FEC FAD 5.38117
66 3GMB FAD 5.38117
67 3CTY FAD 5.38117
68 4FWE FAD 5.38117
69 5J7X FAD 5.38117
70 2IID FAD 5.38117
71 2IID PHE 5.38117
72 3ICR FAD 5.38117
73 4U8P UDP 5.8296
74 4U8P FDA 5.8296
75 4LED XXR 5.8296
76 2JE7 XMM 6.27803
77 5VCM UDP 6.27803
78 5ZYN FAD 6.27803
79 1RYI FAD 6.27803
80 4BV6 FAD 6.27803
81 1RYI GOA 6.27803
82 4C3Y ANB 6.27803
83 4C3Y FAD 6.27803
84 2E5V FAD 6.27803
85 1FRW GTP 6.70103
86 1I8T FAD 6.72646
87 4YKG FAD 6.72646
88 4YKG NAD 6.72646
89 1YP4 ADQ 6.72646
90 1TDF FAD 6.72646
91 1XSE NDP 6.72646
92 3QFA FAD 6.89655
93 1BZL FAD 7.17489
94 1BZL GCG 7.17489
95 3ITJ FAD 7.17489
96 4YRY FAD 7.17489
97 3HQ9 OXL 7.17489
98 4YRY NAD 7.17489
99 4UP3 FAD 7.17489
100 1D4D FAD 7.17489
101 2OEG UPG 8.07175
102 3CKJ CIT 8.07175
103 4ZCC FAD 8.07175
104 4ZCC NAI 8.07175
105 1VDC FAD 8.07175
106 1KJ1 MAN 8.25688
107 4JDR FAD 8.52018
108 5FG3 GDP 8.52018
109 1FWY UD1 8.96861
110 1HV9 UD1 8.96861
111 1Q1R FAD 8.96861
112 2IVD FAD 8.96861
113 1U29 I3P 9.30233
114 2F5Z FAD 9.375
115 4KQL 1SG 9.41704
116 2GAG NAD 9.41704
117 4MOP 2H5 9.41704
118 1NVM NAD 9.41704
119 3JUK UPG 9.86547
120 3K1X DBX 10
121 4DSG FAD 10.3139
122 4DEC 3PG 10.7623
123 4DEC UDP 10.7623
124 2PA4 UPG 11.2108
125 6AIN FAD 11.2108
126 3RNM FAD 12.069
127 1ZK7 FAD 12.1076
128 1WVC CTP 12.5561
129 1NM5 NAD 14.2857
130 1FL2 FAD 14.3498
131 3ZNN 4WL 16.5919
132 3ZNN FAD 16.5919
133 1GTE FAD 17.0404
134 4AUT FAD 17.9372
135 4P8K FAD 17.9372
136 4P8K 38C 17.9372
137 1H7F C5P 19.2825
138 3B9Q MLI 20.1794
139 2OG2 MLI 20.1794
140 6GNA FAD 21.0762
141 3K8D CTP 24.2152
142 2Y6P CTP 25.1121
143 1IIM TTP 26.9058
144 1H5R THM 26.9058
145 1H5S TMP 26.9058
146 1H5T DAU 26.9058
147 4Y7U 2KH 28.2511
148 1EYR CDP 34.0807
Pocket No.: 2; Query (leader) PDB : 2XWL; Ligand: CTP; Similar sites found with APoc: 108
This union binding pocket(no: 2) in the query (biounit: 2xwl.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1U8Z GDP None
2 3T5G GDP None
3 4RFM 3P6 None
4 5JWC FAD 2.24215
5 1S8F GDP 2.25989
6 3O0Q ADN 2.69058
7 3O0Q GDP 2.69058
8 2Q7V FAD 2.69058
9 3KIF GDL 2.83019
10 3LAD FAD 3.13901
11 4K5S FAD 3.13901
12 5MZI FAD 3.13901
13 5MZI FYK 3.13901
14 1H82 FAD 3.13901
15 3ZF8 GDP 3.13901
16 1H82 GZZ 3.13901
17 4TM3 FAD 3.13901
18 2NPX FAD 3.13901
19 3IHG FAD 3.13901
20 4OX5 DAL 3.20856
21 3GD4 FAD 3.58744
22 3GD4 NAD 3.58744
23 5ZHW DAL DAL 3.58744
24 1P77 ATR 3.58744
25 1XHC FAD 3.58744
26 5O2T GSP 3.74332
27 1SS4 GSH 3.92157
28 3LXD FAD 4.03587
29 3AI8 HNQ 4.03587
30 4TXI FAD 4.03587
31 3GP3 SEP 4.03587
32 1E1M NAP 4.03587
33 1E1M FAD 4.03587
34 5H06 MAL 4.03587
35 1MKY GDP 4.03587
36 1O5O U5P 4.0724
37 3Q85 GNP 4.14201
38 4M52 M52 4.4843
39 3SQP FAD 4.4843
40 5KOX FAD 4.4843
41 5KOX RFP 4.4843
42 4P5Z Q7M 4.4843
43 6GNC FAD 4.4843
44 5BRT CH9 4.4843
45 5BRT FAD 4.4843
46 3T31 FAD 4.4843
47 3T31 DCQ 4.4843
48 2C7G FAD 4.4843
49 2C7G ODP 4.4843
50 1Q19 SSC 4.4843
51 6BSX E7S 4.49438
52 6BSX GDP 4.49438
53 3KLJ FAD 4.93274
54 1FWV SGA MAG FUC 5.22388
55 2RGJ FAD 5.38117
56 1YQZ FAD 5.38117
57 5HXI FAD 5.38117
58 4JZ8 CIT 5.38117
59 5TUF TDC 5.38117
60 1XF1 CIT 5.38117
61 5TUF FAD 5.38117
62 4J36 FAD 5.38117
63 4J36 1HR 5.38117
64 3ICS FAD 5.38117
65 2CJW GDP 5.72917
66 2RAB NAD 5.8296
67 2RAB FAD 5.8296
68 2GMH FAD 5.8296
69 5Y77 FAD 5.91966
70 3F8D FAD 6.27803
71 4EIP FAD 6.27803
72 6H0B UDP 6.27803
73 4EIP K2C 6.27803
74 1QMG APX 6.27803
75 2Q0L FAD 6.27803
76 3ABI NAD 6.27803
77 1HKU NAD 6.27803
78 1TDF NAP 6.72646
79 1RJ9 GCP 6.72646
80 5JCA FAD 7.39437
81 5JCA NDP 7.39437
82 5J5Z FAD 7.62332
83 1RRC ADP 7.62332
84 3UYW TAU 8.41121
85 5YT0 GDP 8.52018
86 5MM0 GDD 8.52018
87 5U8U FAD 8.96861
88 4YDD MGD 8.96861
89 4YDD MD1 8.96861
90 5MBX FAD 8.96861
91 5MBX SP5 8.96861
92 3EC1 GDP 8.96861
93 4YNU LGC 8.96861
94 6F97 FAD 9.41704
95 2VVL FAD 9.41704
96 2VVM FAD 9.41704
97 5YB7 ORN 9.86547
98 5YB7 FAD 9.86547
99 5TZJ UD1 10.7623
100 4K81 GTP 11.1111
101 1CLU DBG 11.4458
102 1NML CIT 12.1076
103 5E95 GDP 13.4021
104 6ER9 FAD 13.9013
105 5BUK FAD 16.1435
106 2YVF NAD 17.4888
107 2YVF FAD 17.4888
108 3OZ2 FAD 21.5247
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