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Receptor
PDB id Resolution Class Description Source Keywords
2F99 1.9 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE POLYKETIDE CYCLASE AKNH WITH BOUND AND PRODUCT ANALOGUE: IMPLICATIONS FOR CATALYTIC MECHANISM P RODUCT STEREOSELECTIVITY. STREPTOMYCES GALILAEUS ANTHRACYCLINEPOLYKETIDE CYCLASESTEREOSELECTIVITY AKLAVINOBIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE POLYKETIDE CYCLASE AKNH WI SUBSTRATE AND PRODUCT ANALOGUE: IMPLICATIONS FOR CA MECHANISM AND PRODUCT STEREOSELECTIVITY. J.MOL.BIOL. V. 357 210 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKV A:1335;
B:1334;
C:1333;
D:1336;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
414.405 C22 H22 O8 CCC(C...
SO4 A:1279;
A:1282;
B:1278;
B:1283;
B:1286;
C:1277;
C:1280;
C:1285;
D:1276;
D:1281;
D:1284;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2F99 1.9 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE POLYKETIDE CYCLASE AKNH WITH BOUND AND PRODUCT ANALOGUE: IMPLICATIONS FOR CATALYTIC MECHANISM P RODUCT STEREOSELECTIVITY. STREPTOMYCES GALILAEUS ANTHRACYCLINEPOLYKETIDE CYCLASESTEREOSELECTIVITY AKLAVINOBIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE POLYKETIDE CYCLASE AKNH WI SUBSTRATE AND PRODUCT ANALOGUE: IMPLICATIONS FOR CA MECHANISM AND PRODUCT STEREOSELECTIVITY. J.MOL.BIOL. V. 357 210 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 2F99 - AKV C22 H22 O8 CCC(C[C@H]....
2 2F98 - NGV C21 H14 O7 CC1=C(c2cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 1SJW - NGV C21 H14 O7 CC1=C(c2cc....
2 2F99 - AKV C22 H22 O8 CCC(C[C@H]....
3 2F98 - NGV C21 H14 O7 CC1=C(c2cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 1SJW - NGV C21 H14 O7 CC1=C(c2cc....
2 2F99 - AKV C22 H22 O8 CCC(C[C@H]....
3 2F98 - NGV C21 H14 O7 CC1=C(c2cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKV; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 AKV 1 1
2 OAL 0.421687 0.72973
3 VAK 0.411765 0.897436
4 NGV 0.40625 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2F99; Ligand: AKV; Similar sites found with APoc: 39
This union binding pocket(no: 1) in the query (biounit: 2f99.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5NNT DPV None
3 2P4Y C03 None
4 5CHR 4NC None
5 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU None
6 1M2Z BOG 1.96078
7 5UGW GSH 1.96078
8 2Q4X HMH 1.96078
9 1GEG GLC 2.61438
10 5I8F ML1 3.26797
11 2E3N 6CM 3.26797
12 3O01 DXC 3.92157
13 6CGN DA 3.92157
14 5ZYN FMN 3.92157
15 3GM5 CIT 3.92157
16 4NAT ADP 3.92157
17 2NW9 FT6 4.57516
18 1EWF PC1 5.22876
19 3HYW DCQ 5.88235
20 1D6H COA 5.88235
21 3CL5 SIO 5.88235
22 6ADI 9UO 6.53595
23 5X20 AOT 7.18954
24 4DO1 ANN 7.84314
25 1ZED PNP 7.84314
26 5GUE GGS 7.84314
27 2BP1 FLC 8.49673
28 2Q6B HR2 8.49673
29 4WO4 JLS 9.15033
30 3HUJ AGH 9.15033
31 5W7B MYR 11.7647
32 3G08 FEE 12.4183
33 3RUG DB6 12.4183
34 3KO0 TFP 12.8713
35 4F7E 0SH 15.6863
36 5LX9 OLB 17.6471
37 2Y69 CHD 21.8935
38 5ZCO CHD 25.1701
39 5Z84 CHD 25.1701
Pocket No.: 2; Query (leader) PDB : 2F99; Ligand: AKV; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 2f99.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5ET3 60C None
2 1XX4 BAM None
3 4V1F BQ1 None
4 4UCC ZKW 1.28755
5 2F2G HMH 1.96078
6 3B9Z CO2 3.26797
7 3S0E EOL 3.26797
8 1P72 THM 3.26797
9 5KOD IAC 3.26797
10 5TVI MYR 4.34783
11 3GGO ENO 5.22876
12 3GGO NAI 5.22876
13 4OKE AMP 5.88235
14 1Q7E MET 5.88235
15 6CB2 OLC 6.53595
16 3V1S 0LH 6.53595
17 1XZ3 ICF 7.18954
18 3W5N RAM 7.84314
19 4FUS CBI 7.84314
20 5ZKC 3C0 8.49673
21 6CWH 6LA 8.49673
22 4RJD TFP 9.09091
23 2EA1 GPG 9.15033
24 4O4Z N2O 9.80392
25 2FDW D3G 9.80392
26 4ARE FLC 19.6078
27 2OZ5 7XY 24.8366
28 1RV1 IMZ 27.0588
Pocket No.: 3; Query (leader) PDB : 2F99; Ligand: AKV; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 2f99.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5CSD ACD None
2 1HBK COA 2.24719
3 4NB5 2JT 3.26797
4 2XXP DSL 5.22876
5 2C31 ADP 9.80392
6 2C31 TZD 9.80392
7 5A8E XTK 10.4575
8 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 24.8366
Pocket No.: 4; Query (leader) PDB : 2F99; Ligand: AKV; Similar sites found with APoc: 11
This union binding pocket(no: 4) in the query (biounit: 2f99.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5IXG OTP None
2 5DF1 NAP 3.26797
3 5DF1 58X 3.26797
4 3N9O OGA 3.92157
5 5NM7 GLY 4.57516
6 3TDC 0EU 5.22876
7 5C1M OLC 6.4
8 6ESN BWE 6.53595
9 5NTW 98N 6.53595
10 4Q0A 4OA 10.4575
11 3T31 FAD 22.2222
Pocket No.: 5; Query (leader) PDB : 2F99; Ligand: AKV; 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: 2f99.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2F99; Ligand: AKV; 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: 2f99.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2F99; Ligand: AKV; 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: 2f99.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2F99; Ligand: AKV; 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: 2f99.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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