Receptor
PDB id Resolution Class Description Source Keywords
3IB9 2 Å EC: 6.4.1.3 PROPIONYL-COA CARBOXYLASE BETA SUBUNIT, D422L STREPTOMYCES COELICOLOR ACCASE PCCASE ACC PCC PROPIONYL-COA CT CARBOXYLTRANSFEPOLYKETIDE FATTY ACID PKS FAS POLYKETIDE SYNTHASE FATTSYNTHASE CARBOXYLASE BETA SUBUNIT PCCB ACYL-COA ACYL-CCARBOXYLASE STREPTOMCES STREPTOMYCES COELICOLOR BIOTIN BIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURES AND MUTATIONAL ANALYSES OF ACYL-CARBOXYLASE BETA SUBUNIT OF STREPTOMYCES COELICOLOR BIOCHEMISTRY V. 49 7367 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTN A:5600;
B:5601;
Valid;
Valid;
none;
none;
submit data
244.311 C10 H16 N2 O3 S C1[C@...
SO4 A:531;
B:531;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IB9 2 Å EC: 6.4.1.3 PROPIONYL-COA CARBOXYLASE BETA SUBUNIT, D422L STREPTOMYCES COELICOLOR ACCASE PCCASE ACC PCC PROPIONYL-COA CT CARBOXYLTRANSFEPOLYKETIDE FATTY ACID PKS FAS POLYKETIDE SYNTHASE FATTSYNTHASE CARBOXYLASE BETA SUBUNIT PCCB ACYL-COA ACYL-CCARBOXYLASE STREPTOMCES STREPTOMYCES COELICOLOR BIOTIN BIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURES AND MUTATIONAL ANALYSES OF ACYL-CARBOXYLASE BETA SUBUNIT OF STREPTOMYCES COELICOLOR BIOCHEMISTRY V. 49 7367 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XNY - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
2 3IB9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XNY - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
2 3IB9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1XNY - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
2 3IB9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
3 6PK2 - ORJ C16 H13 F N2 O3 S CNC(=O)Cc1....
4 4G2R Kd = 35.8 uM H1L C15 H11 Cl F3 N O4 C[C@H](C(=....
5 6P7U - FTJ C17 H13 Cl N2 O4 C[C@H](C(=....
6 1ON3 - DXX C4 H6 O4 CC(C(=O)O)....
7 1ON9 - MCA C25 H40 N7 O19 P3 S C[C@H](C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BTN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 BTQ 1 1
2 BTN 1 1
3 SHM 0.884615 1
4 SNR 0.807692 1
5 BH7 0.734375 0.921569
6 IMI 0.644068 0.803922
7 BTI 0.62069 0.914894
8 B1R 0.6 0.632353
9 BYT 0.581081 0.87037
10 41M 0.554054 0.830189
11 BNI 0.554054 0.656716
12 B9P 0.5 0.796296
13 ZOF 0.493333 0.833333
14 LUV 0.476744 0.745763
15 NVZ 0.457143 0.75
16 LH3 0.455556 0.666667
17 BSO 0.454545 0.79661
Similar Ligands (3D)
Ligand no: 1; Ligand: BTN; Similar ligands found: 72
No: Ligand Similarity coefficient
1 DTB 0.9754
2 VHH 0.9565
3 D8I 0.9028
4 0V7 0.8997
5 IJ1 0.8987
6 NRG 0.8966
7 ZIP 0.8953
8 WA2 0.8941
9 IPL 0.8935
10 JKK 0.8927
11 ZEA 0.8903
12 0V8 0.8900
13 IJ4 0.8892
14 G30 0.8875
15 KWK 0.8862
16 0OP 0.8849
17 ZEZ 0.8848
18 8BD 0.8846
19 G3M 0.8838
20 7HV 0.8833
21 ZYC 0.8822
22 P1J 0.8789
23 SN0 0.8787
24 0QA 0.8784
25 ALY 0.8775
26 12R 0.8773
27 QUB 0.8767
28 3IP 0.8755
29 4TX 0.8753
30 F91 0.8752
31 1KJ 0.8743
32 250 0.8734
33 0XR 0.8733
34 FY8 0.8727
35 4Z0 0.8725
36 3KJ 0.8721
37 3D3 0.8707
38 ASE 0.8702
39 HRG 0.8701
40 JCQ 0.8700
41 STL 0.8699
42 RE2 0.8692
43 8CV 0.8680
44 CWL 0.8678
45 IBP 0.8673
46 DNN 0.8673
47 EMU 0.8670
48 H35 0.8670
49 IJ6 0.8661
50 N18 0.8650
51 FSA 0.8636
52 ZE7 0.8634
53 HL6 0.8632
54 KHP 0.8624
55 KAP 0.8623
56 C4E 0.8621
57 VIO 0.8620
58 5ER 0.8616
59 1UA 0.8613
60 DP6 0.8609
61 LVP 0.8609
62 HPK 0.8604
63 D53 0.8600
64 4U7 0.8589
65 FTK 0.8582
66 EXY 0.8578
67 11X 0.8578
68 TG6 0.8555
69 2M7 0.8554
70 49Z 0.8540
71 ML1 0.8532
72 YIP 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IB9; Ligand: BTN; 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: 3ib9.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3IB9; Ligand: BTN; 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: 3ib9.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3IB9; Ligand: BTN; 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: 3ib9.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3IB9; Ligand: BTN; 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: 3ib9.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3IB9; Ligand: BTN; 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: 3ib9.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3IB9; Ligand: BTN; 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: 3ib9.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3IB9; Ligand: BTN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3ib9.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3IB9; Ligand: BTN; 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: 3ib9.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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