Receptor
PDB id Resolution Class Description Source Keywords
2f98 2.1 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE POLYKETIDE CYCLASE AKNH WITH BOUND AND PRODUCT ANALOGUE: IMPLICATIONS FOR CATALYTIC MECHANISM P RODUCT STEREOSELECTIVITY. STREPTOMYCES GALILAEUS ANTHRACYCLINE POLYKETIDE CYCLASE STEREOSELECTIVITY AKLAVIBIOSYNTHETIC 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
NGV A:333;
B:336;
C:335;
D:334;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
378.332 C21 H14 O7 CC1=C...
SO4 A:276;
B:279;
C:278;
D:277;
 Invalid;
Invalid;
Invalid;
Invalid;
 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 319 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 271 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 223 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 (2D)
Ligand no: 1; Ligand: NGV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NGV 1 1
2 AKV 0.40625 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: NGV; Similar ligands found: 30
No: Ligand Similarity coefficient
1 5VD 0.9000
2 FXE 0.8996
3 TNC 0.8988
4 MYC 0.8966
5 INR 0.8961
6 VAK 0.8926
7 QUE 0.8909
8 BRY 0.8809
9 609 0.8791
10 NKH 0.8763
11 AZN 0.8759
12 2WG 0.8730
13 BER 0.8707
14 MRI 0.8702
15 MKU 0.8692
16 FSE 0.8689
17 BGC BGC 0.8688
18 K2C 0.8667
19 8E9 0.8667
20 MYU 0.8650
21 CTI 0.8616
22 KMP 0.8608
23 FXB 0.8599
24 LU2 0.8599
25 NOM 0.8573
26 IXM 0.8561
27 1FJ 0.8542
28 9AZ 0.8532
29 5Z5 0.8530
30 EHF 0.8513
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: 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 Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2F99; Ligand: AKV; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2f99.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 3.92157
Pocket No.: 3; 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: 3) in the query (biounit: 2f99.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2F99; Ligand: AKV; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 2f99.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 3.92157
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: 1
This union binding pocket(no: 6) in the query (biounit: 2f99.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 3.92157
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: 1
This union binding pocket(no: 8) in the query (biounit: 2f99.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 3.92157
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