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Receptor
PDB id Resolution Class Description Source Keywords
1W96 1.8 Å EC: 6.4.1.2 CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE DOMAIN OF ACETYL- COENZYME A CARBOXYLASE FROM SACCHAROMYCES CEREVISIAE IN C OMPLEX WITH SORAPHEN A SACCHAROMYCES CEREVISIAE LIGASE OBESITY DIABETES FATTY ACID METABOLISM STRUCTURE-BASED DRUG DESIGN ALLOSTERIC INHIBITION POLYKETIDE
Ref.: A MECHANISM FOR THE POTENT INHIBITION OF EUKARYOTIC ACETYL-COENZYME A CARBOXYLASE BY SORAPHEN A, A MACROCYCLIC POLYKETIDE NATURAL PRODUCT MOL.CELL V. 16 881 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
S1A A:1567;
B:1567;
C:1550;
Valid;
Valid;
Valid;
none;
none;
none;
Kd ~ 3.9 nM
520.655 C29 H44 O8 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W96 1.8 Å EC: 6.4.1.2 CRYSTAL STRUCTURE OF BIOTIN CARBOXYLASE DOMAIN OF ACETYL- COENZYME A CARBOXYLASE FROM SACCHAROMYCES CEREVISIAE IN C OMPLEX WITH SORAPHEN A SACCHAROMYCES CEREVISIAE LIGASE OBESITY DIABETES FATTY ACID METABOLISM STRUCTURE-BASED DRUG DESIGN ALLOSTERIC INHIBITION POLYKETIDE
Ref.: A MECHANISM FOR THE POTENT INHIBITION OF EUKARYOTIC ACETYL-COENZYME A CARBOXYLASE BY SORAPHEN A, A MACROCYCLIC POLYKETIDE NATURAL PRODUCT MOL.CELL V. 16 881 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1W96 Kd ~ 3.9 nM S1A C29 H44 O8 C[C@H]1C=C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1W96 Kd ~ 3.9 nM S1A C29 H44 O8 C[C@H]1C=C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3JRX Kd ~ 1 nM S1A C29 H44 O8 C[C@H]1C=C....
2 1W96 Kd ~ 3.9 nM S1A C29 H44 O8 C[C@H]1C=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: S1A; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S1A 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W96; Ligand: S1A; Similar sites found with APoc: 127
This union binding pocket(no: 1) in the query (biounit: 1w96.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4F4S EFO None
3 1ZPD CIT 0.902527
4 5OSW DIU 1.08303
5 4Y9J UCC 1.26354
6 5L2R MLA 1.26354
7 4CS4 AXZ 1.45985
8 4EI7 GDP 1.54242
9 1ZED PNP 1.65289
10 3CHT 4NB 1.78571
11 1KC7 PPR 1.80505
12 5EW9 5VC 2.21402
13 6A46 DCM 2.34375
14 3BJC WAN 2.34657
15 3VSV XYP 2.34657
16 2OZ5 7XY 2.36486
17 2OBD PCW 2.52101
18 2BHZ MAL 2.52708
19 4RW3 PLM 2.64901
20 4ETZ C2E 2.6936
21 5IM3 DTP 2.70758
22 1YLH PYR 2.70758
23 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.72109
24 3R9V DXC 2.7972
25 3SFI 3SF 2.9661
26 2VWA PTY 2.9703
27 2JC9 ADN 3.06859
28 3GGO ENO 3.18471
29 3GGO NAI 3.18471
30 2UW1 GVM 3.25444
31 5DYO FLU 3.30189
32 2BCG GER 3.31126
33 5IVE 6E8 3.33333
34 5F1R 42O 3.37553
35 3ETG GTP 3.59281
36 2OWZ CIT 3.61446
37 3E70 GDP 3.65854
38 1TV5 N8E 3.83747
39 1NF8 BOG 3.86473
40 5M37 9SZ 3.91304
41 5LY1 PPI 3.93701
42 2O1V ADP 3.97112
43 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 4.0153
44 3CBC DBS 4.0404
45 3CV2 COA 4.13534
46 1GJW GLC 4.15162
47 2EV9 SKM 4.18251
48 4XU6 TDA 4.28571
49 4UCC ZKW 4.29185
50 2Q6B HR2 4.51264
51 3V66 D3A 4.70588
52 3OKI OKI 4.72103
53 4WH9 3M8 4.91803
54 5V4R MGT 4.93827
55 3NV6 CAM 5.0885
56 6CB2 OLC 5.11945
57 5A4W QCT 5.18868
58 3GZ9 D32 5.20446
59 4I90 CHT 5.28053
60 3MTX PGT 5.29801
61 1BRW URA 5.31178
62 2G30 ALA ALA PHE 5.41516
63 5W7B MYR 5.45024
64 4D06 NAR 5.65371
65 1H0A I3P 5.6962
66 2EVL GAL SPH EIC 5.74163
67 6GNO XDI 5.92593
68 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 6.12245
69 2FV5 541 6.13027
70 2A1L PCW 6.2963
71 3WYJ H78 6.32411
72 5AAV GW5 6.34921
73 1UOU CMU 6.54008
74 4ZGM 32M 6.55738
75 4QEK GLC 6.64452
76 5N0L ILE 6.91824
77 1OW4 2AN 6.97674
78 5OCA 9QZ 7.14286
79 1JGS SAL 7.24638
80 4V3I ASP LEU THR ARG PRO 7.393
81 5LX9 OLB 7.49186
82 3SAO DBH 7.5
83 6BR8 PGV 7.53968
84 5C1M OLC 7.77027
85 5C1M CLR 7.77027
86 6A0S NDP 7.83133
87 5LWY OLA 7.87671
88 5LWY OLB 7.87671
89 1QKQ MAN 8.4507
90 1XQP 8HG 8.59375
91 2YLD CMO 8.66142
92 5GVL PLG 9.04977
93 5GVL GI8 9.04977
94 2WG9 OCA 9.23077
95 2GWH PCI 10.0671
96 4DW4 U5P 10.1796
97 2AGC DAO 10.4938
98 6GMN F4E 11.3402
99 5MWE TCE 11.4286
100 1DKF OLA 11.588
101 1B09 PC 12.1359
102 1F9V ADP 12.3919
103 1R6N 434 12.7962
104 5WHT SIA GAL GLC 13.0435
105 2EA1 GPG 13.0612
106 1NU4 MLA 13.4021
107 4K55 H6P 13.7097
108 1MID LAP 14.2857
109 5IJJ I6P 14.5833
110 4WGF HX2 14.6341
111 3N7S 3N7 15.6522
112 3KP6 SAL 15.894
113 5CHR 4NC 16.0584
114 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 17
115 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 17
116 5C9J DAO 17.1717
117 5U98 1KX 17.1717
118 5M36 9SZ 26.3158
119 2Y69 CHD 26.9841
120 4OGQ 7PH 29.0323
121 4OGQ 1O2 29.0323
122 5Z84 CHD 36.1702
123 5ZCO CHD 36.1702
124 5W97 CHD 36.1702
125 5ZCO PGV 36.1702
126 5Z84 PGV 36.1702
127 2DYR PGV 36.1702
Pocket No.: 2; Query (leader) PDB : 1W96; Ligand: S1A; Similar sites found with APoc: 76
This union binding pocket(no: 2) in the query (biounit: 1w96.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3NEM AMO 1.14155
2 4YRI 4JH 1.31579
3 4WOE ADP 1.44404
4 4CS4 ANP 1.45985
5 5L13 6ZE 1.74081
6 3G1Z AMP 1.84049
7 3JU6 ANP 1.89189
8 2Z3U CRR 2.11765
9 6G9I CXX 2.38095
10 2QGI UDP 2.41935
11 5D9G GLU ASN LEU TYR PHE GLN 2.43902
12 1F5F DHT 2.43902
13 1RYD GLC 2.58398
14 6GSG RCO 2.61097
15 2ART LPA AMP 2.67176
16 4X3R 686 2.70758
17 5EK3 5PK 2.72953
18 4FE2 AIR 2.7451
19 1GNI OLA 2.88809
20 5G48 1FL 2.94118
21 3GD9 GLC BGC BGC BGC 2.99728
22 5AZC PGT 3
23 3JQ3 ADP 3.00546
24 5Y86 HRM 3.06859
25 1J78 VDY 3.27511
26 1VRP ADP 3.41207
27 5TUF TDC 3.42298
28 5TUF FAD 3.42298
29 2I4O ATP 3.49345
30 2Y6Q I7T 3.51759
31 3E8N ATP 3.51906
32 3E8N VRA 3.51906
33 5OPM DTP 3.55649
34 5YJS SAL 3.58974
35 4RF7 ARG 3.79061
36 2RH1 CLR 3.8
37 4KBA 1QM 3.92749
38 3W5N RAM 3.97112
39 4MRP GSH 3.97112
40 5FPE 3TR 4.13437
41 4MOB ADP 4.21687
42 3FW4 CAQ 4.49438
43 3HP9 CF1 4.56432
44 3LJU IP9 4.66321
45 4P5Z Q7M 4.70914
46 5OCG 9R5 4.7619
47 1X54 4AD 4.83871
48 4URX FK1 4.86486
49 2AG4 LP3 4.87805
50 2AG4 OLA 4.87805
51 5OLK DTP 4.88372
52 1XK5 TPG 4.90196
53 5KJW 53C 4.91803
54 2YKL NLD 5.18868
55 4R5M 4NO 5.31915
56 3QSB 743 5.46448
57 4OYA 1VE 5.53191
58 3ZJX BOG 5.53633
59 2PNC CLU 5.59567
60 5H2U 1N1 5.61798
61 6FA4 D1W 5.78035
62 1MFI FHC 6.14035
63 2GJ5 VD3 6.17284
64 5TVI MYR 6.52174
65 3EM0 CHD 6.52174
66 1QD1 FON 6.76923
67 5LXT GTP 6.99301
68 4N70 2HX 7.0122
69 3H0L ADP 9.57447
70 5U97 PIT 9.88593
71 6A63 LAT 10.1449
72 2VDF OCT 13.834
73 5WL1 D3D 17.1717
74 5WL1 CUY 17.1717
75 1GT4 UNA 19.4969
76 5HWV MBN 23.0769
Pocket No.: 3; Query (leader) PDB : 1W96; Ligand: S1A; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 1w96.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4P8K 38C 1.25
2 3WXL ADP 1.73745
3 5KOX RFP 2.10084
4 4F06 PHB 2.15633
5 3E9I XAH 2.63692
6 3I0O ADP 2.65487
7 4ZTD ALA GLY ALA GLY ALA 2.7668
8 1XMY ROL 3.51759
9 2WOR 2AN 5
10 5CLO NS8 5.08475
11 2JDR L20 5.26316
12 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 5.26316
13 1SDW IYT 5.41401
14 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 8
15 3ZO7 K6H 8.51064
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