Receptor
PDB id Resolution Class Description Source Keywords
6OI8 2.5 Å EC: 6.3.4.14 CRYSTAL STRUCTURE OF HAEMOPHILUS INFLUENZAE BIOTIN CARBOXYLA COMPLEXED WITH 7-((1R,5S,6S)-6-AMINO-3-AZABICYCLO[3.1.0]HEX6 -(2-CHLORO-6-(PYRIDIN-3-YL)PHENYL)PYRIDO[2,3-D]PYRIMIDIN-2 HAEMOPHILUS INFLUENZAE (STRAIN ATCC 5111121 / KW20 / RD) ATP GRASP CARBOXYLASE INHIBITOR LIGASE
Ref.: OPTIMIZATION AND MECHANISTIC CHARACTERIZATION OF PYRIDOPYRIMIDINE INHIBITORS OF BACTERIAL BIOTIN CAR J.MED.CHEM. V. 62 7489 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MQV A:502;
 Valid;
 none;
 submit data
429.905 C23 H20 Cl N7 c1cc(...
EDO A:501;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RZQ 1.98 Å EC: 6.3.4.14 STRUCTURAL ANALYSIS OF SUBSTRATE, REACTION INTERMEDIATE AND BINDING IN HAEMOPHILUS INFLUENZAE BIOTIN CARBOXYLASE HAEMOPHILUS INFLUENZAE RD KW20 ATP GRASP CARBOXYLASE BIOTIN CARBOXYL CARRIER PROTEIN AND CARBOXYLTRANSFERASE LIGASE
Ref.: STRUCTURAL ANALYSIS OF SUBSTRATE, REACTION INTERMED PRODUCT BINDING IN HAEMOPHILUS INFLUENZAE BIOTIN CARBOXYLASE. BIOCHEMISTRY V. 54 3860 2015
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4MV6 - PCT C2 H6 N O4 P C(C(=O)N)P....
2 4RZQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4MV4 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
4 4MV1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 4MV8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 4MV7 - PPF C H3 O5 P C(=O)(O)P(....
7 4MV3 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
8 6OI8 - MQV C23 H20 Cl N7 c1cc(c(c(c....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2W6O ic50 = 60.8 uM OA3 C10 H13 N3 O CC1(Cc2c(c....
2 3JZI ic50 = 5 uM JZL C23 H28 Cl N5 O2 c1ccc(c(c1....
3 3JZF ic50 = 5 uM JZK C22 H25 Cl N4 O c1ccc(c(c1....
4 3G8C - BTN C10 H16 N2 O3 S C1[C@H]2[C....
5 3RV3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 2V59 Kd = 6.53 nM LZK C15 H15 N5 O2 COc1cccc(c....
7 2W70 ic50 = 12 uM L22 C7 H7 N5 S c1cnc(nc1c....
8 3RV4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 2W6P ic50 = 0.333 uM OA4 C15 H14 N4 Cc1c(ccc2c....
10 3G8D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1DV2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 2V5A ic50 = 150 nM LZL C17 H15 N5 c1ccc(cc1)....
13 2W6N ic50 = 0.125 uM OA2 C18 H17 N3 O2 c1ccc(cc1)....
14 2W6M ic50 = 21.5 uM OA1 C10 H7 Br N2 O2 c1cc(cc(c1....
15 2W6Q ic50 = 25.4 uM OA5 C11 H13 N5 O2 c1ccc(cc1)....
16 2J9G - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
17 2W6Z ic50 = 1500 uM L21 C10 H13 N5 CC(=CCn1cn....
18 6OI9 - MQM C18 H18 Cl2 N6 c1cc(c(c(c....
19 2V58 Kd = 0.82 nM LZJ C13 H9 Br2 N5 c1cc(c(c(c....
20 3RUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 2W71 ic50 = 0.334 uM L23 C15 H13 Cl2 N5 Cc1nc(cn1C....
22 2VQD - AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
23 4MV6 - PCT C2 H6 N O4 P C(C(=O)N)P....
24 4RZQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 4MV4 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
26 4MV1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 4MV8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
28 4MV7 - PPF C H3 O5 P C(=O)(O)P(....
29 4MV3 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
30 6OI8 - MQV C23 H20 Cl N7 c1cc(c(c(c....
31 2VPQ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2W6O ic50 = 60.8 uM OA3 C10 H13 N3 O CC1(Cc2c(c....
2 3JZI ic50 = 5 uM JZL C23 H28 Cl N5 O2 c1ccc(c(c1....
3 3JZF ic50 = 5 uM JZK C22 H25 Cl N4 O c1ccc(c(c1....
4 3G8C - BTN C10 H16 N2 O3 S C1[C@H]2[C....
5 3RV3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 2V59 Kd = 6.53 nM LZK C15 H15 N5 O2 COc1cccc(c....
7 2W70 ic50 = 12 uM L22 C7 H7 N5 S c1cnc(nc1c....
8 3RV4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 2W6P ic50 = 0.333 uM OA4 C15 H14 N4 Cc1c(ccc2c....
10 3G8D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1DV2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 2V5A ic50 = 150 nM LZL C17 H15 N5 c1ccc(cc1)....
13 2W6N ic50 = 0.125 uM OA2 C18 H17 N3 O2 c1ccc(cc1)....
14 2W6M ic50 = 21.5 uM OA1 C10 H7 Br N2 O2 c1cc(cc(c1....
15 2W6Q ic50 = 25.4 uM OA5 C11 H13 N5 O2 c1ccc(cc1)....
16 2J9G - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
17 2W6Z ic50 = 1500 uM L21 C10 H13 N5 CC(=CCn1cn....
18 6OI9 - MQM C18 H18 Cl2 N6 c1cc(c(c(c....
19 2V58 Kd = 0.82 nM LZJ C13 H9 Br2 N5 c1cc(c(c(c....
20 3RUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 2W71 ic50 = 0.334 uM L23 C15 H13 Cl2 N5 Cc1nc(cn1C....
22 2VQD - AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
23 4MV6 - PCT C2 H6 N O4 P C(C(=O)N)P....
24 4RZQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 4MV4 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
26 4MV1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 4MV8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
28 4MV7 - PPF C H3 O5 P C(=O)(O)P(....
29 4MV3 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
30 6OI8 - MQV C23 H20 Cl N7 c1cc(c(c(c....
31 2VPQ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MQV; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MQV 1 1
2 MQM 0.474747 0.910714
3 LZL 0.421053 0.811321
Similar Ligands (3D)
Ligand no: 1; Ligand: MQV; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RZQ; Ligand: Y7Y; 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: 4rzq.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4RZQ; Ligand: Y7Y; 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: 4rzq.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4RZQ; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4rzq.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4RZQ; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4rzq.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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