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Receptor
PDB id Resolution Class Description Source Keywords
2YOO 1.69 Å EC: 1.-.-.- CHOLEST-4-EN-3-ONE BOUND STRUCTURE OF CYP142 FROM MYCOBACTER SMEGMATIS MYCOBACTERIUM SMEGMATIS STR. MC2 155 OXIDOREDUCTASE CHOLESTEROL METABOLISM
Ref.: A HIGHLY CONSERVED MYCOBACTERIAL CHOLESTEROL CATABO PATHWAY. ENVIRON.MICROBIOL. V. 15 2342 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K2B B:1404;
D:1404;
A:1404;
C:1404;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.52 uM
384.638 C27 H44 O CC(C)...
HEM D:1402;
B:1402;
A:1402;
C:1402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MG B:1405;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YOO 1.69 Å EC: 1.-.-.- CHOLEST-4-EN-3-ONE BOUND STRUCTURE OF CYP142 FROM MYCOBACTER SMEGMATIS MYCOBACTERIUM SMEGMATIS STR. MC2 155 OXIDOREDUCTASE CHOLESTEROL METABOLISM
Ref.: A HIGHLY CONSERVED MYCOBACTERIAL CHOLESTEROL CATABO PATHWAY. ENVIRON.MICROBIOL. V. 15 2342 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 4TRI - C3S C27 H46 O4 S CC(C)CCC[C....
2 2YOO Kd = 0.52 uM K2B C27 H44 O CC(C)CCC[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4TRI - C3S C27 H46 O4 S CC(C)CCC[C....
2 2YOO Kd = 0.52 uM K2B C27 H44 O CC(C)CCC[C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 4TRI - C3S C27 H46 O4 S CC(C)CCC[C....
2 2YOO Kd = 0.52 uM K2B C27 H44 O CC(C)CCC[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: K2B; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 K2B 1 1
2 DL4 0.8 0.775
3 3G6 0.641975 0.74359
4 FFA 0.5625 0.763158
5 TES 0.5625 0.763158
6 STR 0.542169 0.852941
7 1CA 0.511364 0.714286
8 CLR 0.494624 0.861111
9 TH2 0.494624 0.756098
10 Y01 0.471154 0.780488
11 ASD 0.457831 0.852941
12 XCA 0.421569 0.756098
13 2OB 0.418803 0.864865
14 HCR 0.40404 0.794872
15 5JK 0.40404 0.794872
16 CLL 0.401639 0.864865
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YOO; Ligand: K2B; Similar sites found with APoc: 145
This union binding pocket(no: 1) in the query (biounit: 2yoo.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4V2O CLQ None
2 2JC9 ADN 1.7199
3 4UMJ BFQ 2.02703
4 1VJ7 GPX 2.03562
5 2ZCQ B65 2.04778
6 3V66 D3A 2.05882
7 5LX9 OLB 2.11268
8 3SQP 3J8 2.2113
9 4XNV BUR 2.2113
10 3H2K BOG 2.267
11 6CB2 OLC 2.38908
12 2XMY CDK 2.68456
13 4XU6 TDA 2.85714
14 1ZB6 GST 2.9316
15 2I0G I0G 3.11284
16 6BR8 PGV 3.1746
17 5CX6 CDP 3.1941
18 6B9T 2HE 3.1941
19 2GBB CIT 3.20513
20 5AZC PGT 3.33333
21 6AP6 TLF 3.34572
22 1J78 VDY 3.4398
23 5NI5 8YB 3.47222
24 1XMY ROL 3.51759
25 2W9S TOP 3.72671
26 6ESN BWE 3.74532
27 4WPF 3SN 3.78788
28 3WCA FPS 3.83562
29 5NTW 98N 3.89105
30 1OI6 TMP 3.90244
31 5C1M OLC 4
32 2XXP DSL 4.0201
33 5HSS 64Z 4.04313
34 3D91 REM 4.10557
35 5OKL PAM 4.1769
36 3HP9 CF1 4.1769
37 5NTP 98E 4.20168
38 4K26 SFF 4.34783
39 5IXK 6EW 4.38596
40 2OZ5 7XY 4.39189
41 5J32 IPM 4.4665
42 5HCN DAO 4.5977
43 4OGQ 1O2 4.65116
44 4OGQ 2WD 4.65116
45 4OGQ 7PH 4.65116
46 1R6N 434 4.73934
47 1LQY BB2 4.8913
48 5W7B MYR 4.96454
49 5C9J DAO 5.05051
50 1ZED PNP 5.15971
51 5INJ 6C7 5.18518
52 2J8C U10 5.21173
53 2J8C SPO 5.21173
54 4DXJ 0M9 5.24862
55 2NPA MMB 5.55556
56 1C9H RAP 5.60748
57 3B9Z CO2 5.92783
58 3G08 FEE 6.06061
59 3RUG DB6 6.06061
60 3G58 988 6.14251
61 1V2F HCI 6.29921
62 5EEH P9P 6.38298
63 5OSW DIU 6.38821
64 4YV5 SVR 6.55738
65 3KP6 SAL 6.62252
66 3VRV YSD 6.64207
67 5TFZ 7BC 6.66667
68 3NJQ NJQ 6.73575
69 4RHP PEF 6.80851
70 1ZGA HMK 7.0028
71 5X20 AOT 7.69231
72 4WGF HX2 7.80488
73 6BYM HC3 7.88177
74 3S43 478 8.08081
75 4MG9 27K 8.35381
76 4MGA 27L 8.35381
77 6BVM EBV 8.38323
78 6BVK EAV 8.38323
79 2ALG DAO 8.69565
80 2A1L PCW 8.88889
81 4Q9M FPP 9.34959
82 5CHR 4NC 9.48905
83 3W6G FLC 9.72222
84 5V4R MGT 9.87654
85 1EB9 HBA 9.92366
86 6CAY ERG 10.0592
87 5KAU RHQ 10.303
88 3WHB DCC 10.3093
89 1ZEI CRS 11.3208
90 3N7S 3N7 11.4583
91 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 11.7391
92 3RMK BML 12.0482
93 2V5E SCR 12.8713
94 2YLD CMO 13.3858
95 5Y02 MXN 14.0187
96 5Y02 HBX 14.0187
97 3W68 VIV 14.2857
98 5K7K 6RJ 14.9877
99 1A05 IPM 15.6425
100 3NX2 FER 16.0714
101 3KO0 TFP 18.8119
102 1MID LAP 20.8791
103 2FDW D3G 21.1302
104 3MDV CL6 21.6216
105 4XRZ SI6 21.8673
106 4RQL SNE 21.8673
107 4RJD TFP 22.7273
108 5Z84 CHD 23.4043
109 5ZCO CHD 23.4043
110 5Z84 PGV 23.4043
111 5ZCO PGV 23.4043
112 5W97 CHD 23.4043
113 1OW4 2AN 24.031
114 5MWE TCE 24.2857
115 4NKW PLO 24.3243
116 4ZGM 32M 25.8065
117 1R5L VIV 25.9542
118 3T3Z 9PL 26.7813
119 2NNJ 225 27.027
120 2Y69 CHD 27.1429
121 4F4S EFO 32.8947
122 4WG0 CHD 33.3333
123 1UO4 PIH 35.2941
124 6G5Q EMZ 35.3383
125 5NCB JZ3 35.6265
126 3R9C ECL 38.5749
127 6GK6 MYR 38.8206
128 5FOI MY8 38.8206
129 3CV9 VDX 40.0491
130 1XQD DND 40.4467
131 4UBS DIF 40.7125
132 3ABA FLI 41.2776
133 4OQR 2UO 41.5233
134 3LXI CAM 41.769
135 2D09 FLV 41.769
136 3NV6 CAM 42.0147
137 4L77 CNL 43.7186
138 2X5W K2B 44.0909
139 1RE9 DSO 44.4717
140 2WH8 II2 44.9631
141 4JX1 CAM 47.6658
142 4JX1 CAH 47.6658
143 5L92 C0R 47.6658
144 5L92 MLA 47.6658
145 6BLD DXJ 49.14
Pocket No.: 2; Query (leader) PDB : 2YOO; Ligand: K2B; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 2yoo.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3QPB URA 2.12766
2 4MUS LY0 2.36967
3 2BLE 5GP 2.7248
4 3K5I ADP 2.72953
5 5L2Z 70C 2.75591
6 3NY4 SMX 3.01887
7 5C1M CLR 4
8 5HSS 650 4.04313
9 1X0P FAD 4.8951
10 1K7L 544 5.20833
11 1Q6I FK5 5.80357
12 2VQ5 HBA 5.97015
13 5ML3 DL3 6.04027
14 1Y0G 8PP 6.28272
15 2QE4 JJ3 7.37101
16 4OIC A8S 7.72947
17 1FM9 570 8.40336
18 3E8T UQ8 9.09091
19 3HUJ AGH 9.56938
20 3OID TCL 10.0775
21 2QJY UQ2 11.1524
Pocket No.: 3; Query (leader) PDB : 2YOO; Ligand: K2B; Similar sites found with APoc: 21
This union binding pocket(no: 3) in the query (biounit: 2yoo.bio4) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3GXO MQA 2.457
2 3KRO DST 2.71186
3 3KRO IPE 2.71186
4 1YP0 PEF 2.92887
5 4KWD JF2 3.18471
6 1XM4 PIL 3.51759
7 1RV1 IMZ 3.52941
8 5E7V M7E 4
9 1RQJ RIS 4.34783
10 3WYJ H78 5.13834
11 4O8A 2OP 5.15971
12 1QY1 PRZ 5.17241
13 1SZO CAX 5.83658
14 5HWC FK5 6.08696
15 1TW4 CHD 8
16 4WVO 3UZ 8.28729
17 1PBK RAP 11.2069
18 3FAL LO2 12.8099
19 4M8E 29V 13.4199
20 4POJ 2VP 13.4199
21 2DYR PGV 23.4043
Pocket No.: 4; Query (leader) PDB : 2YOO; Ligand: K2B; Similar sites found with APoc: 27
This union binding pocket(no: 4) in the query (biounit: 2yoo.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5U9J GER 1.18343
2 1FEC FAD 1.4742
3 5FQK 6NT 1.48699
4 3ITJ CIT 2.36686
5 6BR9 PGV 2.50696
6 5IJJ I6P 2.60417
7 2YIV YIV 2.7027
8 5APK 76E 3.77358
9 1QNF HDF 3.9312
10 1RJW ETF 4.71976
11 1XUJ BOZ 5.8296
12 1VRP IOM 6.03675
13 4PSR FUL 6.38821
14 1JQ9 PHE LEU SER TYR LYS 6.61157
15 3MWS 017 7.07071
16 1MT1 AG2 7.07965
17 2CIR BG6 8.08081
18 4V1F BQ1 8.13953
19 4MNS 2AX 8.1761
20 2X32 OTP 8.93855
21 4JD3 PLM 9.09091
22 1T27 PCW 9.22509
23 2OVD DAO 9.34066
24 2HI4 BHF 9.58231
25 4OIV XX9 13.2743
26 4G86 BNT 16.9014
27 5AAV GW5 18.254
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