Receptor
PDB id Resolution Class Description Source Keywords
4YGF 2 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF THE COMPLEX OF HELICOBACTER PYLORI ALPH ANHYDRASE WITH ACETAZOLAMIDE HELICOBACTER PYLORI PERIPLASM ZINC METALLOENZYME LYASE
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF HELICOBACTER ALPHA-CARBONIC ANHYDRASE BY SULFONAMIDES. PLOS ONE V. 10 27149 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZM F:303;
D:303;
G:303;
C:303;
B:303;
A:303;
H:303;
E:303;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 21 nM
222.245 C4 H6 N4 O3 S2 CC(=O...
GOL C:304;
E:304;
H:304;
G:304;
A:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN F:301;
G:301;
E:301;
A:301;
B:301;
D:301;
H:301;
C:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
CL B:302;
D:302;
E:302;
A:302;
F:302;
H:302;
G:302;
C:302;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YGF 2 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF THE COMPLEX OF HELICOBACTER PYLORI ALPH ANHYDRASE WITH ACETAZOLAMIDE HELICOBACTER PYLORI PERIPLASM ZINC METALLOENZYME LYASE
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF HELICOBACTER ALPHA-CARBONIC ANHYDRASE BY SULFONAMIDES. PLOS ONE V. 10 27149 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4YGF Ki = 21 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
2 4YHA Ki = 225 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
3 5TT8 Ki = 315 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
4 5TT3 Ki = 193 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
5 5TUO Ki = 323 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4YGF Ki = 21 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
2 4YHA Ki = 225 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
3 5TT8 Ki = 315 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
4 5TT3 Ki = 193 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
5 5TUO Ki = 323 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4YGF Ki = 21 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
2 4YHA Ki = 225 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
3 5TT8 Ki = 315 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AZM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AZM 1 1
2 ARZ 0.471698 0.850746
3 1GO 0.446429 0.904762
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 4ygf.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LI1 ANP 0.007353 0.40287 1.7094
2 1EWF PC1 0.01434 0.41139 2.5641
3 4EIP K2C 0.02485 0.4061 2.5641
4 4EIP FAD 0.02485 0.4061 2.5641
5 3ZJX BOG 0.009487 0.42598 2.99145
6 4OMJ 2TX 0.01467 0.40357 2.99145
7 1EPB REA 0.004832 0.41447 3.04878
8 2AG4 OLA 0.0175 0.42202 3.65854
9 2AG4 LP3 0.0175 0.42202 3.65854
10 1ZB6 GST 0.01059 0.40634 3.84615
11 1ZB6 DIN 0.009893 0.40634 3.84615
12 1DZK PRZ 0.008138 0.40428 4.4586
13 1T27 PCW 0.01656 0.4103 4.70085
14 2OVD DAO 0.01915 0.40796 6.04396
15 1O7Q UDP 0.01675 0.40093 6.83761
16 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.000768 0.4414 7.07965
17 2XMY CDK 0.03397 0.40837 7.26496
18 4IE6 UN9 0.002957 0.42989 7.69231
19 4MNS 2AX 0.008618 0.42814 20.1258
20 4TWL ASC 0.000000002819 0.58234 44.0171
Pocket No.: 2; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ygf.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4YGF; Ligand: AZM; 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: 4ygf.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found: 28
This union binding pocket(no: 4) in the query (biounit: 4ygf.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WUW TSU 0.02035 0.40026 None
2 3E2M E2M 0.01329 0.42377 1.08108
3 2X4Z X4Z 0.0165 0.40236 1.7094
4 5DEY 59T 0.03429 0.40158 1.7094
5 2AGC DAO 0.0005442 0.41067 1.85185
6 4OFG PCG 0.005305 0.42076 2.08333
7 2CM4 RCL 0.006514 0.40516 3.33333
8 5ML3 DL3 0.01148 0.4129 3.3557
9 3FW9 SLX 0.006099 0.40273 3.63636
10 4ANW O92 0.007647 0.41529 3.84615
11 3KV5 OGA 0.02231 0.40225 3.84615
12 1QY1 PRZ 0.00414 0.41373 4.2735
13 4WVO 3UZ 0.008872 0.40708 4.2735
14 2YG2 FLC 0.004166 0.42025 5.23256
15 2YG2 S1P 0.003352 0.41951 5.23256
16 3TAY MN0 0.01026 0.40425 5.52147
17 3E85 BSU 0.009028 0.41982 5.6962
18 3PUR 2HG 0.007542 0.42948 7.69231
19 1SIV PSI 0.01284 0.40623 8.08081
20 4KU7 PCG 0.00643 0.41682 11.1111
21 3Q8G PEE 0.02801 0.4073 11.1111
22 5U98 1KX 0.01302 0.42632 12.8205
23 3SHR CMP 0.001957 0.44608 14.1026
24 2P3B 3TL 0.01773 0.40513 15.1515
25 5AIG VPR 0.01107 0.40974 16
26 3G08 FEE 0.03935 0.40007 16.1616
27 3MTX PGT 0.01148 0.40726 19.2053
28 2TPS TPS 0.006902 0.4105 19.8238
Pocket No.: 5; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found: 4
This union binding pocket(no: 5) in the query (biounit: 4ygf.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RL4 PPV 0.02672 0.40121 3.30189
2 4ARU TLA 0.01395 0.41255 3.4188
3 5JKG 6LF 0.01144 0.40691 7.26496
4 2I0D MUT 0.03728 0.40181 15.1515
Pocket No.: 6; Query (leader) PDB : 4YGF; Ligand: AZM; 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: 4ygf.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4YGF; Ligand: AZM; 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: 4ygf.bio4) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found: 3
This union binding pocket(no: 8) in the query (biounit: 4ygf.bio4) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZHL NAG GAL GAL NAG 0.01604 0.40152 2.02703
2 3QCQ 3Q0 0.01525 0.42929 2.99145
3 5A61 3PO 0.01635 0.40112 4.2735
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