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...
View in 3D viewer
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 250 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 217 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 181 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2f99.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2F99; Ligand: AKV; Similar sites found: 17
This union binding pocket(no: 2) in the query (biounit: 2f99.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XX4 BAM 0.01614 0.41959 None
2 4UCC ZKW 0.04043 0.40811 1.28755
3 2F2G HMH 0.03434 0.40014 1.96078
4 1GEG GLC 0.005383 0.43633 2.61438
5 3B9Z CO2 0.01929 0.41777 3.26797
6 3S0E EOL 0.009584 0.40475 3.26797
7 3O01 DXC 0.01078 0.45069 3.92157
8 2Q8H TF4 0.02976 0.40991 3.92157
9 2NW9 FT6 0.02178 0.4042 4.57516
10 3GGO ENO 0.01954 0.40779 5.22876
11 3V1S 0LH 0.0262 0.4018 6.53595
12 4FUS CBI 0.02693 0.40015 7.84314
13 2BP1 FLC 0.001381 0.48082 8.49673
14 2EA1 GPG 0.01346 0.41023 9.15033
15 2FDW D3G 0.02044 0.40078 9.80392
16 3KO0 TFP 0.02435 0.40373 12.8713
17 4ARE FLC 0.02477 0.40672 19.6078
Pocket No.: 3; Query (leader) PDB : 2F99; Ligand: AKV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2f99.bio3) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2F99; Ligand: AKV; Similar sites found: 5
This union binding pocket(no: 4) in the query (biounit: 2f99.bio3) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5IXG OTP 0.02347 0.40864 None
2 2Q4X HMH 0.009439 0.42191 1.96078
3 1HBK COA 0.03219 0.4087 2.24719
4 3TDC 0EU 0.02229 0.40816 5.22876
5 5NTW 98N 0.01083 0.41044 6.53595
Pocket No.: 5; Query (leader) PDB : 2F99; Ligand: AKV; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2F99; Ligand: AKV; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2F99; Ligand: AKV; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2F99; Ligand: AKV; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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