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Receptor
PDB id Resolution Class Description Source Keywords
5LHT 2.06 Å EC: 2.4.2.17 ATP PHOSPHORIBOSYLTRANSFERASE FROM MYCOBACTERIUM TUBERCULOSI COMPLEX WITH THE ALLOSTERIC ACTIVATOR 3-(2-THIENYL)-L-ALANI MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) ATP-PRTASE ACT HIS G HISTIDINE BIOSYNTHESIS TRANSFERASE
Ref.: UNCOUPLING CONFORMATIONAL STATES FROM ACTIVITY IN A ALLOSTERIC ENZYME. NAT COMMUN V. 8 203 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:303;
A:302;
A:304;
A:305;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TIH A:301;
Valid;
none;
Kd = 2 mM
171.217 C7 H9 N O2 S c1cc(...
GOL A:306;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LHT 2.06 Å EC: 2.4.2.17 ATP PHOSPHORIBOSYLTRANSFERASE FROM MYCOBACTERIUM TUBERCULOSI COMPLEX WITH THE ALLOSTERIC ACTIVATOR 3-(2-THIENYL)-L-ALANI MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) ATP-PRTASE ACT HIS G HISTIDINE BIOSYNTHESIS TRANSFERASE
Ref.: UNCOUPLING CONFORMATIONAL STATES FROM ACTIVITY IN A ALLOSTERIC ENZYME. NAT COMMUN V. 8 203 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5U99 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 5LHT Kd = 2 mM TIH C7 H9 N O2 S c1cc(sc1)C....
3 5LHU - HIS C6 H10 N3 O2 c1c([nH+]c....
4 1NH8 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5U99 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 5LHT Kd = 2 mM TIH C7 H9 N O2 S c1cc(sc1)C....
3 5LHU - HIS C6 H10 N3 O2 c1c([nH+]c....
4 1NH8 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5U99 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 5LHT Kd = 2 mM TIH C7 H9 N O2 S c1cc(sc1)C....
3 5LHU - HIS C6 H10 N3 O2 c1c([nH+]c....
4 1NH8 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TIH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 TIH 1 1
2 SPA 0.463415 0.607143
3 PHE 0.4 0.75
4 DPN 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LHT; Ligand: TIH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5LHT; Ligand: TIH; Similar sites found with APoc: 165
This union binding pocket(no: 2) in the query (biounit: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2YMZ LAT None
2 4TW7 37K None
3 4QYN RTL None
4 1W6P NDG GAL None
5 1A78 TDG None
6 3WUD GLC GAL None
7 1MFI FHC None
8 5NCF 8T5 None
9 1VA6 P2S 1.36054
10 1VA6 ADP 1.36054
11 1T27 PCW 1.47601
12 2A1L PCW 1.48148
13 3ZXR P3S 1.70068
14 3ZXR IQ1 1.70068
15 1PIG BGC 1.70068
16 2XK9 XK9 1.70068
17 4MNS 2AX 1.88679
18 3A5Y KAA 2.04082
19 4D5G TPP 2.04082
20 4D5G FAD 2.04082
21 3FXU TSU 2.04082
22 2RCU BUJ 2.04082
23 1ZB6 GST 2.04082
24 1ZB6 DIN 2.04082
25 5JJU AMP 2.04082
26 5ZRR 9J3 2.26415
27 5J75 6GQ 2.27273
28 2FB3 GTP 2.35294
29 3TCT 3MI 2.3622
30 2Z3U CRR 2.38095
31 1YBH FAD 2.38095
32 4YJK URA 2.38095
33 1X54 4AD 2.38095
34 4HWT 1B2 2.38095
35 3MTX PGT 2.64901
36 5L9N ATP 2.67857
37 5LY1 PPI 2.72109
38 3LVW GSH 2.72109
39 2J5B TYE 2.72109
40 1EFV FAD 2.72109
41 4L3L 5FI 2.72109
42 4RKK GLC GLC GLC GLC GLC GLC 2.72109
43 1C3X 8IG 3.00752
44 4F7E 0SH 3.06122
45 2OBD 2OB 3.06122
46 2XGT NSS 3.06122
47 5NIU 8YZ 3.125
48 5F6U 5VK 3.18471
49 5A89 FMN 3.20513
50 5A89 ADP 3.20513
51 2C78 PUL 3.20988
52 3PE2 E1B 3.2641
53 4OYA 1VE 3.40136
54 5IH9 6BF 3.40136
55 4L2I FAD 3.42205
56 2ART LPA AMP 3.43511
57 2NS1 ADP 3.44828
58 2HZQ STR 3.44828
59 3I3X U22 3.4749
60 2GNK ATP 3.57143
61 4XTX 590 3.7037
62 5EO8 TFU 3.7415
63 12AS AMP 3.93939
64 4CS4 ANP 4.0146
65 4CS4 AXZ 4.0146
66 1PVC ILE SER GLU VAL 4.05904
67 1LSH PLD 4.08163
68 2E5A LAQ 4.08163
69 3LGS ADE 4.11985
70 5LYH 7B8 4.14508
71 5M6N 7H9 4.23729
72 1VMK GUN 4.42177
73 1SDW IYT 4.42177
74 2R4J FAD 4.42177
75 2R4J 13P 4.42177
76 1ELI PYC 4.42177
77 3EYA FAD 4.42177
78 1OPB RET 4.47761
79 6MPT C30 4.54545
80 5N87 N66 4.7619
81 4POO SAM 5
82 4LZB URA 5.04202
83 2WUL GSH 5.08475
84 6GNO XDI 5.18518
85 1WY7 SAH 5.31401
86 1Y7P RIP 5.38117
87 3UW4 MAA CHG PRO 0DQ 5.43478
88 3B9Q MLI 5.44218
89 3MVH WFE 5.44218
90 3BJE URA 5.44218
91 2GJ5 VD3 5.55556
92 1IY8 NAD 5.61798
93 3QPB URA 5.67376
94 3LN9 FLC 5.7554
95 3A5Z KAA 5.75916
96 2YG2 FLC 5.81395
97 5TZO 7V7 5.85106
98 2WCI GSH 5.92593
99 4MTI 2DX 6.08696
100 3NEM AMO 6.12245
101 2UUU PL3 6.46258
102 5LXT GTP 6.46258
103 1E1O LYS 6.46258
104 2J3M PRI 6.46258
105 2J3M ATP 6.46258
106 3EM0 CHD 6.52174
107 3L5R 47X 6.55738
108 2CM4 RCL 6.66667
109 3F8D FAD 6.80272
110 4NG2 OHN 6.80272
111 5IXH OTP 6.8323
112 4WN5 MVC 6.95652
113 4WO4 JLS 7
114 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 7
115 5WL1 CUY 7.07071
116 5U98 1KX 7.07071
117 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 7.07071
118 3EKK GS2 7.14286
119 5BVE 4VG 7.20222
120 3L9R L9R 7.42049
121 3L9R L9Q 7.42049
122 4X6F 3XU 7.47331
123 2CYB TYR 7.48299
124 2XG5 EC2 7.51445
125 2XG5 EC5 7.51445
126 5EW9 5VC 7.74908
127 5A3T MMK 7.82313
128 4QAC KK3 7.8341
129 2XBP ATP 7.9646
130 1RJW ETF 8.5034
131 1XF1 CIT 8.5034
132 1TT8 PHB 8.53659
133 3A7R LAQ 8.60534
134 1EWJ BLM 8.73016
135 4YVN EBS 8.84354
136 3VQ2 LP4 LP5 MYR DAO 8.84354
137 1B7Y FYA 8.84354
138 3G08 FEE 9.12281
139 1KGI T4A 9.44882
140 5WKC FAD 9.52381
141 5OCG 9R5 9.52381
142 1T9D FAD 9.52381
143 1T9D 1MM 9.52381
144 1T9D PYD 9.52381
145 1T9D P25 9.52381
146 5IXG OTP 9.52381
147 1UDH URA 9.83607
148 3E9I XAH 9.86395
149 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 10.4972
150 6DEN FAD 10.5442
151 6DEN TP9 10.5442
152 6DEN G8A 10.5442
153 1UI0 URA 10.7317
154 3TA2 ATP 11.0169
155 4CQM NAP 11.1111
156 6D6L FY4 11.7647
157 1QKQ MAN 11.9718
158 6FA4 D1W 12.7168
159 3RUG DB6 12.7451
160 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 13.1579
161 6C5F 7L9 14.5299
162 5AYT L6Y 15.0943
163 3N5B ADP 15.1786
164 4CO3 ATP 15.1786
165 4YGM URA 26.9231
166 2GU8 796 50
Pocket No.: 3; Query (leader) PDB : 5LHT; Ligand: TIH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5LHT; Ligand: TIH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5LHT; Ligand: TIH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5LHT; Ligand: TIH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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