Receptor
PDB id Resolution Class Description Source Keywords
3QUG 1.7 Å NON-ENZYME: OTHER STRUCTURE OF HEME TRANSPORT PROTEIN ISDH-NEAT3 FROM S. AUREU COMPLEX WITH GALLIUM-PORPHYRIN STAPHYLOCOCCUS AUREUS GALLIUM METALLOPORPHYRIN METAL SELECTIVITY NEAT DOMAIN HBINDING HEME TRANSPORT HEME HEMIN PPIX PROTOPORPHYRIN WALL HEME-BINDING PROTEIN
Ref.: MOLECULAR BASIS OF RECOGNITION OF ANTIBACTERIAL POR BY HEME-TRANSPORTER ISDH-NEAT3 OF STAPHYLOCOCCUS AU BIOCHEMISTRY V. 50 7311 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GIX A:700;
B:700;
Valid;
Valid;
none;
none;
Kd = 2.6 uM
630.365 C34 H32 Ga N4 O4 Cc1c2...
GOL A:11;
B:12;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1;
B:2;
Invalid;
Invalid;
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
3QUG 1.7 Å NON-ENZYME: OTHER STRUCTURE OF HEME TRANSPORT PROTEIN ISDH-NEAT3 FROM S. AUREU COMPLEX WITH GALLIUM-PORPHYRIN STAPHYLOCOCCUS AUREUS GALLIUM METALLOPORPHYRIN METAL SELECTIVITY NEAT DOMAIN HBINDING HEME TRANSPORT HEME HEMIN PPIX PROTOPORPHYRIN WALL HEME-BINDING PROTEIN
Ref.: MOLECULAR BASIS OF RECOGNITION OF ANTIBACTERIAL POR BY HEME-TRANSPORTER ISDH-NEAT3 OF STAPHYLOCOCCUS AU BIOCHEMISTRY V. 50 7311 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3QUG Kd = 2.6 uM GIX C34 H32 Ga N4 O4 Cc1c2cc3[n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3QUG Kd = 2.6 uM GIX C34 H32 Ga N4 O4 Cc1c2cc3[n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3QUG Kd = 2.6 uM GIX C34 H32 Ga N4 O4 Cc1c2cc3[n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GIX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GIX 1 1
2 MNH 0.404762 0.968254
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QUG; Ligand: GIX; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 3qug.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X34 UQ8 0.03381 0.41815 None
2 2X32 OTP 0.03823 0.41523 None
3 1WUB OTP 0.04849 0.40633 None
4 1QY1 PRZ 0.01644 0.40894 2.29885
5 3AGC RCC 0.005775 0.43974 5.55556
6 1QIN GIP 0.009073 0.43495 6.34921
7 3E8N VRA 0.02383 0.42397 6.34921
8 3E8N ATP 0.02383 0.42397 6.34921
9 4NG2 OHN 0.01079 0.42292 6.34921
10 3IX8 TX3 0.01434 0.41808 6.34921
11 5EOB 5QQ 0.04713 0.41385 7.14286
12 3L2B B4P 0.007586 0.44022 9.52381
13 5JE0 AZ8 0.03163 0.40657 11.1111
14 5JE0 SAH 0.03163 0.40657 11.1111
15 1UNB AKG 0.01291 0.42317 11.9048
16 1UNB PN1 0.01447 0.42317 11.9048
17 5ODQ FAD 0.02647 0.4215 15.873
18 2QJY SMA 0.02479 0.40587 17.4603
19 1YIQ PQQ 0.02284 0.40175 17.4603
20 1EYN 2AN 0.01418 0.43143 18.254
21 1LN1 DLP 0.01999 0.41819 25.3968
Pocket No.: 2; Query (leader) PDB : 3QUG; Ligand: GIX; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 3qug.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FNU PMP UD1 0.03157 0.41188 11.1111
2 2X4Z X4Z 0.0378 0.40466 11.1111
3 4ZAH T5K 0.03398 0.40138 15.873
4 3KDU NKS 0.03896 0.40794 16.6667
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