-->
Receptor
PDB id Resolution Class Description Source Keywords
2WUF 1.9 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF S114A MUTANT OF HSAD FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH 4,9DSHA MYCOBACTERIUM TUBERCULOSIS HYDROLASE
Ref.: CHARACTERIZATION OF A CARBON-CARBON HYDROLASE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN CHOLESTEROL METABOLISM. J. BIOL. CHEM. V. 285 434 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1289;
B:1290;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
KEM B:1289;
Valid;
none;
Kd = 51 uM
349.398 C19 H25 O6 C[C@H...
SCN A:1290;
Invalid;
none;
submit data
58.082 C N S C(#N)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WUF 1.9 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF S114A MUTANT OF HSAD FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH 4,9DSHA MYCOBACTERIUM TUBERCULOSIS HYDROLASE
Ref.: CHARACTERIZATION OF A CARBON-CARBON HYDROLASE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN CHOLESTEROL METABOLISM. J. BIOL. CHEM. V. 285 434 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
2 5JZS Kd = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
3 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
4 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
5 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
2 5JZS Kd = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
3 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
4 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
5 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LXI - 22J C12 H8 F2 O4 c1ccc(c(c1....
2 4LYE - HPK C12 H9 O4 c1ccc(cc1)....
3 4LXH - C1E C12 H9 Cl O4 c1ccc(cc1)....
4 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
5 5JZS Kd = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
6 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
7 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
8 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
9 3V1M - HPK C12 H9 O4 c1ccc(cc1)....
10 3V1K - MLA C3 H4 O4 C(C(=O)O)C....
11 2PUH - HPK C12 H9 O4 c1ccc(cc1)....
12 2PUJ - HPZ C12 H10 O4 c1ccc(cc1)....
13 2RHW - C0E C12 H8 F2 O4 c1cc(ccc1C....
14 2RHT - C1E C12 H9 Cl O4 c1ccc(cc1)....
15 3V1N - HPK C12 H9 O4 c1ccc(cc1)....
16 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
17 1UK6 - PPI C3 H6 O2 CCC(=O)O
18 1UKA - SMB C5 H10 O2 CC[C@H](C)....
19 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
20 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
21 1UK7 - BUA C4 H8 O2 CCCC(=O)O
22 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KEM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KEM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WUF; Ligand: KEM; Similar sites found with APoc: 121
This union binding pocket(no: 1) in the query (biounit: 2wuf.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3T5M AMP 1.03093
2 1BRW URA 1.71821
3 1TZD ADP 1.81818
4 4WGF HX2 1.95122
5 2VHA GLU 2.09059
6 3GU3 SAH 2.11268
7 6A4R ASP 2.26415
8 5HC0 NPO 2.4055
9 4D5G TPP 2.4055
10 4D5G FAD 2.4055
11 3TLC 7MD 2.4055
12 1ZGS XMM 2.4055
13 5NC9 8SZ 2.42915
14 4DOO DAO 2.43902
15 5A9A UTP 2.46914
16 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 2.6087
17 1WAP TRP 2.66667
18 2WKW W22 2.74914
19 5JIB OIA 2.74914
20 3HQ9 OXL 2.74914
21 3WMX NAD 2.74914
22 5F1V 3VN 2.74914
23 5CXX FER 2.90909
24 5N1P 8GK 2.91262
25 6CB2 OLC 3.07167
26 1ZPD CIT 3.09278
27 4JUI EGR 3.09278
28 2UYQ SAM 3.09278
29 5AOA PPI 3.14685
30 3GNE FLC 3.1746
31 5F1H 5U6 3.25203
32 4CIB 7UZ 3.43643
33 3IVM ZPR 3.43643
34 4B7X NAP 3.43643
35 2Q4X HMH 3.61991
36 3W6G FLC 3.7037
37 1WDN GLN 3.9823
38 4OB6 S2T 4.12371
39 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 4.12371
40 2Y7P SAL 4.12844
41 3A8H TAY 4.24528
42 4FBL SPD 4.27046
43 1IZC PYR 4.46735
44 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 4.46735
45 1JT2 FER 4.47761
46 2D3S TNR 4.54545
47 1QPR PHT 4.57746
48 4LH7 NMN 4.811
49 1B4N GUA 4.811
50 2EG5 XTS 4.811
51 1DTL BEP 4.96894
52 2ZL4 ALA ALA ALA ALA 5.10204
53 5CHR 4NC 5.10949
54 1JU4 BEZ 5.15464
55 1WB4 SXX 5.15464
56 1QH8 HCA 5.49828
57 1TL2 NDG 5.50847
58 3UUA 0CZ 5.57769
59 5W7B MYR 5.67376
60 2Z49 AMG 5.84192
61 2Z48 A2G 5.84192
62 5K8P 6R8 5.84192
63 1RL4 BL5 5.85106
64 4REF 3N0 5.85938
65 3QPB URA 6.02837
66 3R51 MMA 6.25
67 6BTN E8M 6.43564
68 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 6.55738
69 4GDX GLU 6.66667
70 5LX9 OLB 6.87285
71 3SZB I1E 6.87285
72 5J47 6JJ 6.87285
73 4MYD 164 7.53968
74 4M00 SUC 7.56014
75 3QP8 HL0 7.6087
76 6CGN DA 7.90378
77 5ZRR 9J3 7.92453
78 5C9J DAO 8.08081
79 2HU5 GLY PHE 8.59107
80 2CJP VPR 8.93471
81 2D5X L35 9.21986
82 3G4Q MCH 9.58904
83 2Z9I GLY ALA THR VAL 10.1852
84 5DTF 5CT 10.7477
85 5NNT DPV 10.8108
86 1K7U NAG NAG 11.2903
87 4IA6 EIC 11.6838
88 1GXS DKA 12.0253
89 3R4S SLB 12.0275
90 2UVO NAG 12.2807
91 3KIH GDL 12.3711
92 3U7Q HCA 13.0584
93 5YAS FAC 13.6187
94 2AJ4 GLA 13.7457
95 1GT6 OLA 14.1264
96 2O5L MNR 15.0327
97 2Y69 CHD 15.1163
98 3HSS MLA 15.4639
99 3QM1 ZYC 16.1512
100 1Y7I SAL 16.4179
101 5W97 CHD 16.4384
102 5Z84 CHD 16.4384
103 5ZCO CHD 16.4384
104 4G9E C4L 16.4948
105 5XH2 NPO 17.5573
106 5DNU KKN 17.8182
107 6IKG MET ALA ALA 18.2131
108 2NV2 GLN 18.6275
109 2WTN FER 18.7251
110 2XRH NIO 19
111 1WHT BZS 19.6078
112 5ZUN 9JX 19.9313
113 1EB9 HBA 31.6794
114 1WM1 PTB 35.0515
115 3BF8 MLA 35.2941
116 4UHF BUA 39.0071
117 4CCW VKC 39.1753
118 1A8U BEZ 41.8773
119 1A8S PPI 42.1245
120 4O08 PO6 42.6117
121 1XRO LEU 43.9863
Pocket No.: 2; Query (leader) PDB : 2WUF; Ligand: KEM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2wuf.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback