Receptor
PDB id Resolution Class Description Source Keywords
1EVH 1.8 Å NON-ENZYME: MOBILE EVH1 DOMAIN FROM MURINE ENABLED IN COMPLEX WITH ACTA PEPTIDE MUS MUSCULUS MOLECULAR RECOGNITION ACTIN DYNAMICS CONTRACTILE PROTEIN
Ref.: STRUCTURE OF THE ENABLED/VASP HOMOLOGY 1 DOMAIN-PEPTIDE COMPLEX: A KEY COMPONENT IN THE SPATIAL CONTROL OF ACTIN ASSEMBLY. CELL(CAMBRIDGE,MASS.) V. 97 471 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE PHE PRO PRO PRO PRO THR B:1000;
Valid;
none;
Kd = 602 uM
580.706 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NCF 1.4 Å NON-ENZYME: MOBILE ENAH EVH1 IN COMPLEX WITH AC-[2-CL-F]-[PROM-2]-[PROM-4]-OH HOMO SAPIENS PROLINE-RICH MOTIF ENA/VASP INHIBITOR ACTIN PROTEIN-PROTEINTERACTION CELL ADHESION
Ref.: A MODULAR TOOLKIT TO INHIBIT PROLINE-RICH MOTIF-MED PROTEIN-PROTEIN INTERACTIONS. PROC. NATL. ACAD. SCI. V. 112 5011 2015 U.S.A.
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 61 families.
1 1EVH Kd = 602 uM ACE PHE PRO PRO PRO PRO THR n/a n/a
2 5N9C Kd = 14.1 uM ACE 2L5 PRO PRO 92B n/a n/a
3 5NCF Kd = 10 uM 8T5 C36 H42 Cl N5 O7 CC(=O)N[C@....
4 5N9P - ACE 2L5 PRO PRO 92B NH2 n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 1EVH Kd = 602 uM ACE PHE PRO PRO PRO PRO THR n/a n/a
2 5N9C Kd = 14.1 uM ACE 2L5 PRO PRO 92B n/a n/a
3 5NCF Kd = 10 uM 8T5 C36 H42 Cl N5 O7 CC(=O)N[C@....
4 5N9P - ACE 2L5 PRO PRO 92B NH2 n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 1EVH Kd = 602 uM ACE PHE PRO PRO PRO PRO THR n/a n/a
2 5N9C Kd = 14.1 uM ACE 2L5 PRO PRO 92B n/a n/a
3 5NCF Kd = 10 uM 8T5 C36 H42 Cl N5 O7 CC(=O)N[C@....
4 5N9P - ACE 2L5 PRO PRO 92B NH2 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE PHE PRO PRO PRO PRO THR; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PHE PRO PRO PRO PRO THR 1 1
2 ZPR 0.494253 0.82
3 ALA PRO PRO ALA 0.481013 0.931818
4 01B PRO PRO ALA NH2 0.431373 0.796296
5 PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.425287 0.886364
6 PRO PRO PRO PRO PRO PRO PRO PRO 0.425287 0.886364
7 PRO PRO PRO PRO PRO PRO LEU PRO PRO 0.415094 0.803922
8 THR PRO PRO SER PRO PHE 0.414414 0.741379
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NCF; Ligand: 8T5; Similar sites found: 69
This union binding pocket(no: 1) in the query (biounit: 5ncf.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TW7 37K 0.001134 0.4802 None
2 4DSU BZI 0.002005 0.44687 None
3 4HIA FMN 0.01711 0.42831 None
4 4WVW SLT 0.004974 0.42811 None
5 5JJU AMP 0.001416 0.42145 None
6 2CM4 RCL 0.0001772 0.41064 None
7 1ZNY GDP 0.008883 0.40751 None
8 5AIG VPR 0.008934 0.40025 None
9 1QKQ MAN 0.001475 0.41856 1.76991
10 3MDV CL6 0.03942 0.40648 1.76991
11 3G08 FEE 0.0281 0.43111 2.10526
12 3FW4 CAQ 0.002304 0.46251 2.65487
13 4QRH 0O2 0.02703 0.4005 2.65487
14 2BOS GLA GAL 0.003805 0.41074 2.94118
15 2BOS GLA GAL GLC 0.003564 0.40684 2.94118
16 2D6M LBT 0.002529 0.42892 3.53982
17 5H9Y BGC BGC BGC BGC 0.01722 0.40301 3.53982
18 3OV6 MK0 0.008581 0.43971 4.42478
19 5T7I LAT NAG GAL 0.002639 0.43586 4.42478
20 1XE7 GUN 0.007386 0.42409 4.42478
21 5DG2 GAL GLC 0.001602 0.41324 4.42478
22 5CJ3 52G 0.03102 0.40987 4.42478
23 5J75 6GQ 0.0007655 0.47062 5.30973
24 4YZC STU 0.02803 0.41771 5.30973
25 3L9R L9R 0.04677 0.40349 5.30973
26 2YMZ LAT 0.002438 0.40289 5.30973
27 4TXJ THM 0.04315 0.40213 5.30973
28 2FB3 GTP 0.04437 0.40031 5.30973
29 1M15 ADP 0.009948 0.43991 6.19469
30 1M15 ARG 0.009948 0.43991 6.19469
31 5L2J 6UL 0.03514 0.43133 6.19469
32 5F3I 5UJ 0.03249 0.42752 6.19469
33 5L2J 70E 0.04531 0.42606 6.19469
34 4FFG LBS 0.006605 0.4048 6.19469
35 4WOE ADP 0.01131 0.40339 6.19469
36 5A3T MMK 0.007214 0.44372 7.07965
37 4P25 FUC GAL NAG FUC 0.005095 0.43383 7.07965
38 3E9I XAH 0.02463 0.41404 7.07965
39 4D52 GIV 0.01182 0.40433 7.07965
40 2XG5 EC2 0.00295 0.44431 7.9646
41 2XG5 EC5 0.00295 0.44431 7.9646
42 1XNK XS2 0.01001 0.4126 7.9646
43 4WW7 AMP 0.01879 0.41032 7.9646
44 2J5B TYE 0.01291 0.40719 7.9646
45 3A5Y KAA 0.008092 0.43408 8.84956
46 1Y7P RIP 0.008144 0.41158 8.84956
47 4IAW LIZ 0.004935 0.40455 8.84956
48 2WBV SIA 0.02629 0.40391 8.84956
49 5LRT ADP 0.01603 0.41856 9.73451
50 5U98 1KX 0.03696 0.41491 9.73451
51 4YVN EBS 0.008275 0.41081 9.73451
52 1T90 NAD 0.03292 0.40963 9.73451
53 5H9Q TD2 0.003446 0.41125 10.3226
54 2VGD XYP XYP 0.003287 0.43192 10.6195
55 1JIF CU BLM 0.01654 0.42065 10.6195
56 5J8O 6GZ 0.0148 0.40838 10.6195
57 4I54 1C1 0.04135 0.40313 10.6195
58 3RGA LSB 0.001781 0.40278 11.5044
59 2XMY CDK 0.02824 0.43622 12.3894
60 3WV6 GAL GLC 0.002673 0.40118 12.3894
61 1ZB6 DIN 0.002761 0.46305 14.1593
62 1ZB6 GST 0.003121 0.46167 14.1593
63 4OYA 1VE 0.01735 0.44837 14.1593
64 4MNS 2AX 0.002655 0.48447 16.8142
65 5ML3 DL3 0.01029 0.44243 16.8142
66 4PSB GA3 0.02238 0.42092 16.8142
67 3SAO NKN 0.01372 0.40345 16.8142
68 2YG2 S1P 0.006194 0.4369 20.354
69 4XIZ LPP 0.02376 0.4184 21.2389
Pocket No.: 2; Query (leader) PDB : 5NCF; Ligand: 8T5; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 5ncf.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KGI T4A 0.007285 0.43489 None
2 1X7D ORN 0.02798 0.41973 None
3 4M1U MBG A2G 0.03201 0.40133 1.76991
4 5LN8 GAL 0.01507 0.40567 4.42478
5 3L9R L9Q 0.04512 0.40434 5.30973
6 3VV1 GAL FUC 0.007327 0.4084 5.625
7 4K55 H6P 0.003903 0.43147 7.07965
8 4FE2 AIR 0.004419 0.40124 7.07965
9 2YKL NLD 0.009515 0.41369 7.9646
10 4YLZ LAT NAG GAL 0.00543 0.41004 8.84956
11 3A7R LAQ 0.03917 0.40975 9.73451
12 3WV6 GAL BGC 0.002958 0.42564 12.3894
13 4JH6 FCN 0.006989 0.40338 12.3894
14 2YG2 FLC 0.001807 0.46963 20.354
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