Receptor
PDB id Resolution Class Description Source Keywords
1XAI 2.3 Å EC: 4.2.3.4 CRYSTAL STRUCTURE OF STAPHLYOCOCCUS AUREUS 3-DEHYDROQUINATE SYNTHASE (DHQS) IN COMPLEX WITH ZN2+, NAD+ AND C ARBAPHOSPHONATE STAPHYLOCOCCUS AUREUS SHIKIMATE PATHWAY AROMATIC AMINO ACID BIOSYNTHESIS DHQS SADHQS CLOSED FORM FORM B DOMAIN MOVEMENT CYCLASE LYAS
Ref.: COMPARISON OF LIGAND INDUCED CONFORMATIONAL CHANGES AND DOMAIN CLOSURE MECHANISMS, BETWEEN PROKARYOTIC AND EUKARYOTIC DEHYDROQUINATE SYNTHASES. J.MOL.BIOL. V. 343 533 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CRB A:500;
B:501;
Valid;
Valid;
none;
none;
submit data
270.174 C8 H15 O8 P C1[C@...
ZN A:600;
B:601;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XAJ 2.35 Å EC: 4.2.3.4 CRYSTAL STRUCTURE OF STAPHLYOCOCCUS AUREUS 3-DEHYDROQUINATE SYNTHASE (DHQS) IN COMPLEX WITH ZN2+, NAD+ AND C ARBAPHOSPHONATE STAPHYLOCOCCUS AUREUS SHIKIMATE PATHWAY AROMATIC AMINO ACID BIOSYNTHESIS DHQS SADHQS CLOSED FORM FORM B DOMAIN MOVEMENT CYCLASE LYAS
Ref.: COMPARISON OF LIGAND INDUCED CONFORMATIONAL CHANGES AND DOMAIN CLOSURE MECHANISMS, BETWEEN PROKARYOTIC AND EUKARYOTIC DEHYDROQUINATE SYNTHASES. J.MOL.BIOL. V. 343 533 2004
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1XAH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1XAG - CRB C8 H15 O8 P C1[C@@H]([....
3 1XAI - CRB C8 H15 O8 P C1[C@@H]([....
4 1XAJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1XAH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1XAG - CRB C8 H15 O8 P C1[C@@H]([....
3 1XAI - CRB C8 H15 O8 P C1[C@@H]([....
4 1XAJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1XAH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1XAG - CRB C8 H15 O8 P C1[C@@H]([....
3 1XAI - CRB C8 H15 O8 P C1[C@@H]([....
4 1XAJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CRB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CRB 1 1
2 QIC 0.47619 0.692308
Similar Ligands (3D)
Ligand no: 1; Ligand: CRB; Similar ligands found: 39
No: Ligand Similarity coefficient
1 N88 0.9213
2 XH2 0.9149
3 S3P 0.9118
4 KDM 0.9032
5 CSN 0.9029
6 KDO 0.9020
7 4XY 0.9011
8 IPT 0.9005
9 M3Q 0.8992
10 KFN 0.8973
11 FWB 0.8946
12 ALA DGL 0.8870
13 G1P 0.8847
14 XD9 0.8844
15 FA6 0.8823
16 5OF 0.8800
17 CBF 0.8798
18 K99 0.8744
19 2D3 0.8742
20 R8Y 0.8736
21 QMS 0.8713
22 EYA 0.8708
23 MUR 0.8705
24 LIP 0.8696
25 GFP 0.8692
26 OKM 0.8672
27 XQK 0.8657
28 772 0.8655
29 I7A 0.8651
30 TNF 0.8648
31 EYM 0.8635
32 GP1 0.8625
33 KED 0.8611
34 T6Z 0.8592
35 PA5 0.8591
36 6DP 0.8588
37 LF5 0.8578
38 8WZ 0.8575
39 JAA 0.8552
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XAJ; Ligand: CRB; 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: 1xaj.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1XAJ; Ligand: NAD; 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: 1xaj.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1XAJ; Ligand: CRB; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 1xaj.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 4P53 NAI 43.7853
Pocket No.: 4; Query (leader) PDB : 1XAJ; Ligand: NAD; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 1xaj.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 4P53 NAI 43.7853
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