Receptor
PDB id Resolution Class Description Source Keywords
6G36 1.46 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HASPIN IN COMPLEX WITH 5-CHLOROTUBERCID 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPE A:406;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
CO A:405;
Part of Protein;
none;
submit data
58.933 Co [Co+2...
GOL A:402;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NA A:407;
Part of Protein;
none;
submit data
22.99 Na [Na+]
EKH A:401;
Valid;
none;
Kd = 16.3 nM
300.698 C11 H13 Cl N4 O4 c1c(c...
PO4 A:403;
A:404;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
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 (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 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 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
9 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
10 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
11 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
13 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 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 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
9 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
10 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
11 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
13 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 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 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
9 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
10 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
11 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
13 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EKH; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 EKH 1 1
2 5ID 0.633333 0.969231
3 FTU 0.622951 0.969231
4 EKK 0.622951 0.969231
5 TO1 0.612903 0.909091
6 HO4 0.603175 0.909091
7 SGV 0.59375 0.923077
8 TBN 0.454545 0.9375
9 ADN 0.454545 0.923077
10 RAB 0.454545 0.923077
11 XYA 0.454545 0.923077
12 ZJB 0.447368 0.821918
13 RFZ 0.414286 0.863636
14 5I5 0.405797 0.833333
15 AD3 0.402778 0.923077
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: 32
This union binding pocket(no: 1) in the query (biounit: 6g34.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4UX9 ANP 4.48179
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 5WNL STU 4.97076
9 5WNL STU 4.97076
10 6FYV 3NG 5.63798
11 3SRV S19 5.77617
12 3SRV S19 5.77617
13 6G33 5ID 6.16247
14 6G33 5ID 6.16247
15 5X8I SQZ 6.16247
16 5LPB ADP 6.75676
17 2VN9 GVD 6.97674
18 2VN9 GVD 6.97674
19 5LI1 ANP 8.96359
20 1V0O INR 9.02778
21 2F2U M77 9.52381
22 1U5R ATP 9.52381
23 2F2U M77 9.52381
24 1U5R ATP 9.52381
25 1UNH IXM 10.9589
26 2ZV2 609 11.0738
27 1BYG STU 12.0448
28 2V7O DRN 12.7976
29 1O9U ADZ 14.2857
30 6JKM ADP 18.4751
31 6GU6 1QK 29.6919
32 5HQ0 LZ9 29.6919
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