Receptor
PDB id Resolution Class Description Source Keywords
4JE7 2.1 Å EC: 3.5.1.88 CRYSTAL STRUCTURE OF A HUMAN-LIKE MITOCHONDRIAL PEPTIDE DEFO COMPLEX WITH ACTINONIN ARABIDOPSIS THALIANA PEPTIDE DEFORMYLASE MITOCHONDRIAL ACTINONIN HYDROLASE-HYDINHIBITOR COMPLEX
Ref.: UNDERSTANDING THE HIGHLY EFFICIENT CATALYSIS OF PRO PEPTIDE DEFORMYLASES BY SHEDDING LIGHT ON THE DETER SPECIFYING THE LOW ACTIVITY OF THE HUMAN COUNTERPAR ACTA CRYSTALLOGR.,SECT.D V. 70 242 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:202;
B:202;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
BB2 B:201;
A:201;
Valid;
Valid;
none;
none;
Kd = 395 nM
385.498 C19 H35 N3 O5 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JE7 2.1 Å EC: 3.5.1.88 CRYSTAL STRUCTURE OF A HUMAN-LIKE MITOCHONDRIAL PEPTIDE DEFO COMPLEX WITH ACTINONIN ARABIDOPSIS THALIANA PEPTIDE DEFORMYLASE MITOCHONDRIAL ACTINONIN HYDROLASE-HYDINHIBITOR COMPLEX
Ref.: UNDERSTANDING THE HIGHLY EFFICIENT CATALYSIS OF PRO PEPTIDE DEFORMYLASES BY SHEDDING LIGHT ON THE DETER SPECIFYING THE LOW ACTIVITY OF THE HUMAN COUNTERPAR ACTA CRYSTALLOGR.,SECT.D V. 70 242 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4JE8 Kd = 6100 nM MET ALA SER n/a n/a
2 4JE7 Kd = 395 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4JE8 Kd = 6100 nM MET ALA SER n/a n/a
2 4JE7 Kd = 395 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
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 3G5K - BB2 C19 H35 N3 O5 CCCCC[C@H]....
2 4JE8 Kd = 6100 nM MET ALA SER n/a n/a
3 4JE7 Kd = 395 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BB2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BB2 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JE7; Ligand: BB2; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 4je7.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WKI 3PW 0.002886 0.43321 None
2 2CHT TSA 0.008955 0.42335 None
3 2VWA PTY 0.01429 0.42054 None
4 5V4R MGT 0.01423 0.41998 None
5 1ATL 0QI 0.00222 0.42734 2.53807
6 5AB1 BCD TA5 HP6 MAN 0.02264 0.40306 2.53807
7 3KP6 SAL 0.01109 0.4251 2.64901
8 2WMC MGP 0.01241 0.43656 2.80899
9 2TCL RO4 0.003328 0.41599 2.95858
10 2J83 BAT 0.001284 0.43387 3.04569
11 2W14 WR2 0.0006245 0.42442 3.04569
12 4GK9 MAN BMA MAN MAN MAN 0.01753 0.40976 3.04569
13 1Y42 TYR 0.01166 0.4175 3.5533
14 1TE2 PGA 0.006275 0.43428 4.06091
15 2V3V MGD 0.02913 0.41679 4.06091
16 4ZW3 4S9 0.00969 0.41413 4.06091
17 1B7H LYS NLE LYS 0.01243 0.40802 4.06091
18 3LKF PC 0.04134 0.40419 4.06091
19 2ZL4 ALA ALA ALA ALA 0.01189 0.42215 4.08163
20 1ZVX FIN 0.009508 0.41451 4.29448
21 5CHR 4NC 0.01838 0.41002 4.37956
22 5LNE A2G GAL 0.02655 0.40266 4.87805
23 3ZJX BOG 0.01719 0.41078 5.07614
24 1BKC INN 0.0002763 0.43102 6.09137
25 4AIG FLX 0.01341 0.40569 6.09137
26 4XMF HSM 0.0003207 0.46012 6.52174
27 4C2C ALA ALA ALA 0.0004112 0.48553 6.59898
28 1HFS L04 0.01397 0.40455 6.875
29 1B74 DGN 0.02835 0.40106 7.1066
30 4ZGM 32M 0.01703 0.41962 7.37705
31 4ARF IP8 GLY PRO ALA 0.001436 0.45586 7.61421
32 3HY9 098 0.002505 0.41935 7.61421
33 5CX6 CDP 0.02231 0.40526 7.61421
34 3BFF FPM 0.002059 0.44733 8.01527
35 4DV8 0LX 0.003452 0.43475 8.12183
36 3Q2H QHF 0.000511 0.44899 8.62944
37 1MMQ RRS 0.003061 0.41939 10
38 5MWE TCE 0.024 0.40145 10
39 1YXM ADE 0.01806 0.40085 11.1675
40 3KXC PLM 0.006162 0.41117 11.3924
41 3JUT GTQ 0.01613 0.4119 11.5385
42 1RZM E4P 0.01363 0.42243 12.1827
43 4AR8 IP8 GLY PRO ALA 0.00404 0.41796 14.7208
44 1EJ4 M7G 0.008185 0.41678 18.7817
45 1RL4 BRR 0.000000004673 0.74232 44.1489
Pocket No.: 2; Query (leader) PDB : 4JE7; Ligand: BB2; 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: 4je7.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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