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Receptor
PDB id Resolution Class Description Source Keywords
5O0B 1.74 Å EC: 2.7.7.3 CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE MYCOBACTERIUM ABCESSUS IN COMPLEX WITH 3-BROMO-1H-INDAZOLE-C ARBOXYLIC ACID (FRAGMENT 2) MYCOBACTERIUM ABSCESSUS (STRAIN ATCC 1DSM 44196 / CIP 104536 / JCM 13569 / NCTC 13031 / TMC 1543)ORGANISM_TAXID: 561007 COENZYME A BIOSYNTHESIS TRANSFERASE
Ref.: STRUCTURAL BIOLOGY AND THE DESIGN OF NEW THERAPEUTI HIV AND CANCER TO MYCOBACTERIAL INFECTIONS: A PAPER DEDICATED TO JOHN KENDREW. J. MOL. BIOL. V. 429 2677 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9FE A:201;
B:202;
B:201;
A:202;
C:202;
C:201;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 66 uM
241.041 C8 H5 Br N2 O2 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5O0B 1.74 Å EC: 2.7.7.3 CRYSTAL STRUCTURE OF PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE MYCOBACTERIUM ABCESSUS IN COMPLEX WITH 3-BROMO-1H-INDAZOLE-C ARBOXYLIC ACID (FRAGMENT 2) MYCOBACTERIUM ABSCESSUS (STRAIN ATCC 1DSM 44196 / CIP 104536 / JCM 13569 / NCTC 13031 / TMC 1543)ORGANISM_TAXID: 561007 COENZYME A BIOSYNTHESIS TRANSFERASE
Ref.: STRUCTURAL BIOLOGY AND THE DESIGN OF NEW THERAPEUTI HIV AND CANCER TO MYCOBACTERIAL INFECTIONS: A PAPER DEDICATED TO JOHN KENDREW. J. MOL. BIOL. V. 429 2677 2017
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 5O0A Kd = 0.58 mM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
2 5O0D - 9F5 C14 H12 O4 c1ccc(cc1)....
3 5O0F - IOP C11 H11 N O2 c1ccc2c(c1....
4 5O08 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
5 5O0C - 9F8 C12 H13 N O2 Cc1cn(c2c1....
6 5O0B Kd = 66 uM 9FE C8 H5 Br N2 O2 c1cc2c(cc1....
7 5O0H - 9FN C14 H8 Cl N O5 c1ccc(c(c1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3PNB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3NBK - PNS C11 H23 N2 O7 P S CC(C)(COP(....
3 5O0A Kd = 0.58 mM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
4 5O0D - 9F5 C14 H12 O4 c1ccc(cc1)....
5 5O0F - IOP C11 H11 N O2 c1ccc2c(c1....
6 5O08 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
7 5O0C - 9F8 C12 H13 N O2 Cc1cn(c2c1....
8 5O0B Kd = 66 uM 9FE C8 H5 Br N2 O2 c1cc2c(cc1....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6CHO ic50 = 167 nM F14 C21 H21 N5 O3 CC1=Nc2nc(....
2 6CHL Kd = 9 nM EXJ C15 H13 Cl N6 O CC1=Nc2nc(....
3 6CCN ic50 = 0.051 uM EXS C15 H21 N3 O4 CC(C)(CO)[....
4 6CCM ic50 = 5.6 uM EXP C13 H12 Br N5 O CC1=Nc2nc(....
5 6CHN Kd = 11 nM F1D C22 H25 N7 O4 CC1=Nc2nc(....
6 6B7C Kd = 7.2 uM CWP C13 H16 N6 Cc1ccc2c(n....
7 6B7A Kd = 32 uM CWM C8 H8 N2 O Cc1[nH]c2c....
8 6CCL ic50 = 273 uM EXG C13 H11 N3 c1ccc(cc1)....
9 1H1T - PNS C11 H23 N2 O7 P S CC(C)(COP(....
10 1GN8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 6CCK ic50 = 0.037 uM EXJ C15 H13 Cl N6 O CC1=Nc2nc(....
12 1B6T - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
13 6CHQ ic50 = 4.4 uM F0V C20 H19 Cl N5 Cc1ccc(cc1....
14 6CCQ ic50 = 0.25 uM EX7 C15 H13 Cl N2 O c1cc(cc(c1....
15 6CHP Kd = 0.075 nM F0Y C24 H28 N6 O2 Cc1ccc2c(n....
16 6CCS ic50 = 230 uM EXD C8 H5 F3 N2 O c1cc2c(c(c....
17 6CKW Kd = 0.83 nM F6D C24 H25 Cl N8 O Cc1cc(n2c(....
18 6B7D ic50 = 546 uM CWG C13 H13 Cl N2 O Cc1c(c(nnc....
19 6CCO ic50 = 0.051 uM EXV C19 H18 N2 O3 c1cc(cc(c1....
20 6B7B Kd = 1280 uM CWJ C10 H11 N O Cc1cc2cc(c....
21 1QJC - PNS C11 H23 N2 O7 P S CC(C)(COP(....
22 6CHM ic50 = 199 uM F1V C16 H22 N2 O2 CC(C)(C)C(....
23 6B7E ic50 = 320.6 uM CWA C15 H14 F2 N2 O2 CC1([C@@H]....
24 3ND7 - PNY C11 H22 N2 O4 S CC(C)(CO)[....
25 3ND6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 3UC5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 3PNB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
28 3NBK - PNS C11 H23 N2 O7 P S CC(C)(COP(....
29 1OD6 - PNS C11 H23 N2 O7 P S CC(C)(COP(....
30 5O0A Kd = 0.58 mM 9FH C11 H10 N2 O2 Cc1c(cnn1c....
31 5O0D - 9F5 C14 H12 O4 c1ccc(cc1)....
32 5O0F - IOP C11 H11 N O2 c1ccc2c(c1....
33 5O08 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
34 5O0C - 9F8 C12 H13 N O2 Cc1cn(c2c1....
35 5O0B Kd = 66 uM 9FE C8 H5 Br N2 O2 c1cc2c(cc1....
36 5O0H - 9FN C14 H8 Cl N O5 c1ccc(c(c1....
37 3K9W - ADE C5 H5 N5 c1[nH]c2c(....
38 3PXU - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
39 1O6B - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
40 4NAU - 2W3 C25 H26 Cl2 N6 O4 CCc1cc(nc(....
41 4NAH - 2VJ C24 H25 Cl2 N5 O3 S CCc1cc(nc(....
42 3F3M - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
43 4NAT - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 4RUK - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
45 3X1J Ki = 8.4 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
46 3X1M Ki = 6.5 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
47 1VLH - PNS C11 H23 N2 O7 P S CC(C)(COP(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9FE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9FE 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5O0B; Ligand: 9FE; Similar sites found with APoc: 123
This union binding pocket(no: 1) in the query (biounit: 5o0b.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 6BJO DUY None
2 1L5Y BEF None
3 5DK4 5BX 1.23457
4 5DK4 ATP 1.23457
5 4INW 1EY 2.14286
6 1PFY MSP 2.46914
7 1KNY KAN 2.46914
8 1KZL CRM 2.46914
9 5E6O TRP GLU GLU LEU 2.54237
10 3G6N MET ALA SER 3.08642
11 5XJ7 87O 3.08642
12 4Q0A 4OA 3.08642
13 2YP9 SIA CMO 3.08642
14 3X01 AMP 3.08642
15 1TE2 PGA 3.08642
16 2RBK VN4 3.08642
17 5NE2 DGL 3.08642
18 1X8X TYR 3.08642
19 5Y0T TAT 3.7037
20 1L7N ALF 3.7037
21 6E1Q CFA 3.7037
22 4ETZ C2E 3.7037
23 3A3B RBF 3.7037
24 1HSL HIS 3.7037
25 1Z03 OCH 3.7037
26 3A3B FMN 3.7037
27 4HMX FMN 3.7037
28 2Y7I ARG 3.7037
29 2VWA PTY 3.9604
30 1YID ATP 4.32099
31 2CYB TYR 4.32099
32 1MJT ITU 4.32099
33 4LHD GLY 4.32099
34 2CYC TYR 4.32099
35 4MAF ADX 4.32099
36 1J09 ATP 4.32099
37 1GZF NIR 4.32099
38 1GZF ADP 4.32099
39 2W5P CL8 4.69799
40 5OCA 9QZ 4.93827
41 2HBL AMP 4.93827
42 2VNO GAL GAL FUC 4.93827
43 3VV5 SLZ 4.93827
44 3OCP CMP 5.03597
45 5ZDK ATP 5.55556
46 3AFH GSU 5.55556
47 1RQL VSO 5.55556
48 5U97 PIT 5.55556
49 1JIL 485 5.55556
50 3GD8 GOL 5.55556
51 2PID YSA 5.55556
52 1V47 ADX 6.17284
53 5Y0N ATP 6.17284
54 2B6N ALA PRO THR 6.17284
55 1JGS SAL 6.52174
56 5YSI NCA 6.57895
57 5V03 658 6.71141
58 2X0K PPV 6.79012
59 5JOG 6LT 6.79012
60 3NIP 16D 6.79012
61 5W3X ACO 6.79012
62 2JFN UMA 6.79012
63 5W3Y ACO 6.79012
64 1RJW ETF 6.79012
65 3W68 PBU 7.40741
66 6CS8 F9Y 7.40741
67 2P69 PLP 7.40741
68 2Z3U CRR 7.40741
69 5V3Y 5V8 7.40741
70 4ZQX ATP 8.02469
71 5LNW HG3 8.02469
72 2JAR UMP 8.02469
73 3O5N BR0 8.03571
74 3KP6 SAL 8.60927
75 3HL4 CDC 8.64198
76 5IM3 DTP 8.64198
77 3IWK NAD 9.25926
78 3THR C2F 9.25926
79 1H3F TYE 9.25926
80 5T96 79J 9.25926
81 5LLT DND 9.38967
82 1B4P GPS 9.87654
83 3HQ9 OXL 10.4938
84 4B1X LAB 10.4938
85 5ZZA LAB 10.4938
86 5ZZB LAB 10.4938
87 5YEE LAB 10.4938
88 2H29 DND 11.1111
89 3C8Z 5CA 11.1111
90 2X1L MET 11.1111
91 5EXK MET 11.1111
92 2X1L ADN 11.1111
93 5X3D 7XL 11.25
94 4NTX AMR 11.6667
95 5IUY BOG 12.3457
96 3RS8 ALA TRP LEU PHE GLU ALA 12.3457
97 1K3A ACP 12.3457
98 5Y0Q APC 12.963
99 3ZIU LSS 12.963
100 1KKR 2AS 12.963
101 3KFL ME8 13.5802
102 4HNN LYS 13.5802
103 5Z20 OXM 14.1975
104 5OCQ CIT 14.8148
105 5LX9 OLB 15.4321
106 4RYV ZEA 15.4839
107 2X3F APC 16.6667
108 4YP5 NAP 17.284
109 2QTR NXX 18.5185
110 4TUZ 36J 18.5185
111 1YUM NCN 19.1358
112 1F9A ATP 19.1358
113 1A05 IPM 19.7531
114 1LSH PLD 20.9877
115 1KQN NAD 22.8395
116 1NUS NMN 22.8395
117 1NUS APC 22.8395
118 3COW 52H 24.6914
119 2V0C LEU LMS 27.7778
120 1N1D C2G 27.907
121 6FX2 FUC C4W NAG BMA MAN NAG GAL 34.8837
122 1K4M NAD 45.679
123 1K4M CIT 45.679
Pocket No.: 2; Query (leader) PDB : 5O0B; Ligand: 9FE; 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: 5o0b.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5O0B; Ligand: 9FE; Similar sites found with APoc: 74
This union binding pocket(no: 3) in the query (biounit: 5o0b.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 1RL4 BRR None
3 6GMN F4E None
4 5C79 PBU None
5 3SJK LYS PRO VAL LEU ARG THR ALA None
6 2FKA BEF None
7 4WG0 CHD None
8 1U29 I3P None
9 2VSL MAA LYS PRO PHE None
10 6E2B PT7 None
11 3E3U NVC 1.85185
12 3O01 DXC 1.85185
13 2C5S AMP 2.46914
14 3GLC R5P 2.46914
15 3GQK ATP 2.46914
16 1UY4 XYP XYP XYP XYP 2.75862
17 5YW5 ADE 3.08642
18 5KJW 53C 3.08642
19 5N5U AMP 3.08642
20 1DTL BEP 3.10559
21 1FK5 OLA 3.22581
22 5MTE BB2 3.64964
23 3F5A SIA GAL NAG 3.7037
24 2GN2 C5P 3.7037
25 2QHV OC9 3.7037
26 4RKK GLC GLC GLC GLC GLC GLC 3.7037
27 2QHS OCA 3.7037
28 1PVC ILE SER GLU VAL 3.7037
29 5WSY 7UC 3.7037
30 1L7N AF3 3.7037
31 6DA9 FMN 3.7037
32 4O4Z N2O 3.8961
33 1SQL GUN 4.10959
34 5C9P FUC 4.32099
35 1XX6 ADP 4.32099
36 2BHW NEX 4.32099
37 4UCI GTP 4.32099
38 1WDK N8E 4.93827
39 1GPM AMP 4.93827
40 4J75 TYM 4.93827
41 3AQT RCO 4.93827
42 4F8L AES 5.51724
43 3NZ1 3NY 5.55556
44 3PA8 621 5.55556
45 1VMK GUN 5.55556
46 1R6U TYM 5.55556
47 5YRV 5AD 5.55556
48 1R6T TYM 5.55556
49 5AHW CMP 6.12245
50 2G30 ALA ALA PHE 6.17284
51 2EB5 OXL 6.17284
52 5IFK HPA 6.17284
53 3G5K BB2 6.79012
54 3KO0 TFP 6.93069
55 6ACS CIT 7.40741
56 5N26 73M 8.02469
57 2UXR ICT 8.02469
58 5WXU FLC 8.64198
59 1XK9 P34 8.64198
60 1C1X HFA 9.87654
61 4UTU LRY 10.0437
62 4UTW RFW 10.0437
63 2BCG GER 10.4938
64 1H5R THM 11.7284
65 1H5S TMP 11.7284
66 3Q3H UDP 12.963
67 2BP1 FLC 13.5802
68 5FIT AP2 13.5802
69 1UJP CIT 14.1975
70 6FA4 D1W 14.8148
71 5OCG 9R5 14.8148
72 4HY1 19X 18.5185
73 6EK3 OUL 19.7531
74 1YFS ALA 24.0741
Pocket No.: 4; Query (leader) PDB : 5O0B; Ligand: 9FE; 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: 5o0b.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5O0B; Ligand: 9FE; 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: 5o0b.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5O0B; Ligand: 9FE; 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: 5o0b.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5O0B; Ligand: 9FE; Similar sites found with APoc: 20
This union binding pocket(no: 7) in the query (biounit: 5o0b.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 2QQD AG2 None
2 1R6N 434 None
3 1UO4 PIH None
4 6D61 4AA None
5 4CT7 TRP 1.85185
6 3V78 ET 3.7037
7 4C2G ALA ALA ALA ALA 3.7037
8 3CNL GNP 4.32099
9 5VCM UDP 4.32099
10 1WOQ BGC 6.17284
11 2Y91 98J 6.41509
12 4IRP UDP 6.79012
13 1M26 GAL A2G 7.5188
14 4UYW H1S 9.25926
15 3ZUY TCH 9.87654
16 1NFS DED 10.4938
17 3X0D SAH 11.1111
18 1B74 DGN 13.5802
19 1CT9 AMP 16.6667
20 2GKS ADP 20.9877
Pocket No.: 8; Query (leader) PDB : 5O0B; Ligand: 9FE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5o0b.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5O0B; Ligand: 9FE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 5o0b.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 5O0B; Ligand: 9FE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 5o0b.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 5O0B; Ligand: 9FE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 5o0b.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 5O0B; Ligand: 9FE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 5o0b.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
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