Receptor
PDB id Resolution Class Description Source Keywords
5HTC 1.5 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HASPIN (GSG2) IN COMPLEX WITH BISUBSTRA INHIBITOR ARC-3372 HOMO SAPIENS TRANSFERASE KINASE INHIBITOR ALLOSTERIC STRUCTURAL GENOMCONSORTIUM (SGC) TRANSFERASE-TRANSFERASE INHIBITOR COMPLEXBISUBSTRATE INHIBITOR
Ref.: CO-CRYSTAL STRUCTURES OF THE PROTEIN KINASE HASPIN BISUBSTRATE INHIBITORS. ACTA CRYSTALLOGR.,SECT.F V. 72 339 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:803;
Part of Protein;
none;
submit data
22.99 Na [Na+]
ALA ARG LYS LYS GLN THR 66N 66M C:1;
Valid;
none;
Kd = 150 nM
n/a n/a
MPD A:801;
A:802;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
DMS A:804;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6G34 1.76 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HASPIN IN COMPLEX WITH 5-IODOTUBERCIDIN HOMO SAPIENS KINASE INHIBITORS SLOW OFF-RATE KINETICS HALOGEN STRUCTGENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC TRANSFERASE
Ref.: HALOGEN-AROMATIC PI INTERACTIONS MODULATE INHIBITOR RESIDENCE TIMES. ANGEW. CHEM. INT. ED. ENGL. V. 57 7220 2018
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 5HTB Kd = 170 nM ALA ARG LYS LYS GLN THR 66N 6L5 n/a n/a
2 6G36 Kd = 16.3 nM EKH C11 H13 Cl N4 O4 c1c(c2c(nc....
3 3IQ7 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
4 6G39 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
5 6G37 Kd = 42.7 nM FTU C11 H13 F N4 O4 c1c(c2c(nc....
6 5HTC Kd = 150 nM ALA ARG LYS LYS GLN THR 66N 66M n/a n/a
7 7AVQ ic50 = 0.064 uM S1Z C17 H18 N6 O CC[C@H](CO....
8 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
10 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
11 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
13 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
14 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 5HTB Kd = 170 nM ALA ARG LYS LYS GLN THR 66N 6L5 n/a n/a
2 6G36 Kd = 16.3 nM EKH C11 H13 Cl N4 O4 c1c(c2c(nc....
3 3IQ7 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
4 6G39 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
5 6G37 Kd = 42.7 nM FTU C11 H13 F N4 O4 c1c(c2c(nc....
6 5HTC Kd = 150 nM ALA ARG LYS LYS GLN THR 66N 66M n/a n/a
7 7AVQ ic50 = 0.064 uM S1Z C17 H18 N6 O CC[C@H](CO....
8 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
10 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
11 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
13 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
14 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 5HTB Kd = 170 nM ALA ARG LYS LYS GLN THR 66N 6L5 n/a n/a
2 6G36 Kd = 16.3 nM EKH C11 H13 Cl N4 O4 c1c(c2c(nc....
3 3IQ7 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
4 6G39 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
5 6G37 Kd = 42.7 nM FTU C11 H13 F N4 O4 c1c(c2c(nc....
6 5HTC Kd = 150 nM ALA ARG LYS LYS GLN THR 66N 66M n/a n/a
7 7AVQ ic50 = 0.064 uM S1Z C17 H18 N6 O CC[C@H](CO....
8 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
10 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
11 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
13 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
14 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA ARG LYS LYS GLN THR 66N 66M; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ARG LYS LYS GLN THR 66N 66M; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ALA ARG LYS LYS GLN THR 66N 66M 1.0000
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6G34; Ligand: 5ID; Similar sites found with APoc: 28
This union binding pocket(no: 1) in the query (biounit: 6g34.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4OH4 ANP 2.2409
2 4UX9 ANP 4.48179
3 4CFU 2WC 4.62046
4 4CFU 2WC 4.62046
5 6GUE FB8 4.63576
6 4BCN T9N 4.66667
7 4BCN T9N 4.66667
8 6FYV 3NG 5.63798
9 3SRV S19 5.77617
10 3SRV S19 5.77617
11 6G33 5ID 6.16247
12 6G33 5ID 6.16247
13 5X8I SQZ 6.16247
14 5LPB ADP 6.75676
15 2VN9 GVD 6.97674
16 2VN9 GVD 6.97674
17 5LI1 ANP 8.96359
18 1V0O INR 9.02778
19 1U5R ATP 9.52381
20 1U5R ATP 9.52381
21 1UNH IXM 10.9589
22 2ZV2 609 11.0738
23 1BYG STU 12.0448
24 2V7O DRN 12.7976
25 1O9U ADZ 14.2857
26 6JKM ADP 18.4751
27 6GU6 1QK 29.6919
28 5HQ0 LZ9 29.6919
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