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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
579.698 n/a O=C(N...
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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 (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 1EVH Kd = 602 uM ACE PHE PRO PRO PRO PRO THR n/a n/a
2 5NBX - PRO 2L5 ACY PRO 8SN n/a n/a
3 5N9C Kd = 14.1 uM ACE 2L5 PRO PRO 92B n/a n/a
4 5NCG - 8TB C36 H42 Cl N5 O7 C[C@@H]1C[....
5 5NEG - 8VK C39 H48 Cl N5 O7 CC[C@@H]1C....
6 5ND0 - ACE 2L5 PRO PRO 8TQ THR GLU ASP GLU NLW n/a n/a
7 5NCF Kd = 10 uM 8T5 C36 H42 Cl N5 O7 CC(=O)N[C@....
8 5N9P - ACE 2L5 PRO PRO 92B NH2 n/a n/a
9 5NDU - 8V2 C36 H42 Cl N5 O7 CC(=O)N[C@....
10 5NCP - EG5 C35 H40 Cl N5 O7 CC(=O)N[C@....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 56 families.
1 1EVH Kd = 602 uM ACE PHE PRO PRO PRO PRO THR n/a n/a
2 5NBX - PRO 2L5 ACY PRO 8SN n/a n/a
3 5N9C Kd = 14.1 uM ACE 2L5 PRO PRO 92B n/a n/a
4 5NCG - 8TB C36 H42 Cl N5 O7 C[C@@H]1C[....
5 5NEG - 8VK C39 H48 Cl N5 O7 CC[C@@H]1C....
6 5ND0 - ACE 2L5 PRO PRO 8TQ THR GLU ASP GLU NLW n/a n/a
7 5NCF Kd = 10 uM 8T5 C36 H42 Cl N5 O7 CC(=O)N[C@....
8 5N9P - ACE 2L5 PRO PRO 92B NH2 n/a n/a
9 5NDU - 8V2 C36 H42 Cl N5 O7 CC(=O)N[C@....
10 5NCP - EG5 C35 H40 Cl N5 O7 CC(=O)N[C@....
50% Homology Family (10)
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 5NBX - PRO 2L5 ACY PRO 8SN n/a n/a
3 5N9C Kd = 14.1 uM ACE 2L5 PRO PRO 92B n/a n/a
4 5NCG - 8TB C36 H42 Cl N5 O7 C[C@@H]1C[....
5 5NEG - 8VK C39 H48 Cl N5 O7 CC[C@@H]1C....
6 5ND0 - ACE 2L5 PRO PRO 8TQ THR GLU ASP GLU NLW n/a n/a
7 5NCF Kd = 10 uM 8T5 C36 H42 Cl N5 O7 CC(=O)N[C@....
8 5N9P - ACE 2L5 PRO PRO 92B NH2 n/a n/a
9 5NDU - 8V2 C36 H42 Cl N5 O7 CC(=O)N[C@....
10 5NCP - EG5 C35 H40 Cl N5 O7 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE PHE PRO PRO PRO PRO THR; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PHE PRO PRO PRO PRO THR 1 1
2 ZPR 0.488636 0.788462
3 PRO PRO PRO PRO PRO PRO LEU PRO PRO 0.480392 0.796296
4 ALA PRO PRO ALA 0.475 0.875
5 01B PRO PRO ALA NH2 0.469388 0.789474
6 THR PRO PRO SER PRO PHE 0.466667 0.762712
7 ACE PHE HIS PRO ALA NH2 0.428571 0.803571
8 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.428571 0.763636
9 PRO PRO PRO VAL PRO PRO TYR SER ALA GLY 0.427184 0.792453
10 PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.425287 0.82
11 PRO PRO PRO PRO PRO PRO PRO PRO 0.425287 0.82
12 MIN 0.42 0.759259
13 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.419355 0.789474
14 ACE 2L5 PRO PRO 92B 0.418033 0.793103
15 ACE 2L5 PRO PRO 92B NH2 0.418033 0.793103
16 ACE PRO ALA PRO PHE 0.411765 0.867925
17 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.40367 0.724138
18 AZL 0.40367 0.693548
19 TRP ASP ILE PRO PHE 0.40367 0.724138
20 LYS THR PHE PRO PRO THR GLU PRO LYS 0.402985 0.737705
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NCF; Ligand: 8T5; Similar sites found with APoc: 106
This union binding pocket(no: 1) in the query (biounit: 5ncf.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 2CM4 RCL None
2 4NS0 PIO None
3 4TW7 37K None
4 3E85 BSU None
5 6FA4 D1W None
6 4WVW SLT None
7 6E1Q CFA None
8 5JJU AMP None
9 5OCG 9R5 None
10 1W6P NDG GAL None
11 5FPX GLY SER SER HIS HIS HIS HIS HIS None
12 3EM0 CHD None
13 1ZNY GDP None
14 5LHT TIH None
15 5IXG OTP 1.76991
16 5TBM 79A 1.76991
17 1QKQ MAN 1.76991
18 3G08 FEE 2.10526
19 4O9S 2RY 2.65487
20 5HA0 LTD 2.65487
21 3VHH VHH 2.65487
22 5UWA 8ND 2.65487
23 2BOS GLA GAL 2.94118
24 2BOS GLA GAL GLC 2.94118
25 2WSA 646 3.53982
26 2WSA MYA 3.53982
27 2D6M LBT 3.53982
28 2IFW ACE PHE LYS PHE PSA LEU AAR 3.53982
29 5XQW 8EU 3.53982
30 2X34 UQ8 3.8674
31 5T7I LAT NAG GAL 4.42478
32 1XE7 GUN 4.42478
33 3HUJ AGH 4.42478
34 6D61 4AA 4.42478
35 4U03 GTP 4.42478
36 4U03 TLL 4.42478
37 1A78 TDG 4.42478
38 3RUG DB6 4.42478
39 5J75 6GQ 5.30973
40 1QIN GIP 5.30973
41 3L9R L9R 5.30973
42 1IS3 LAT 5.30973
43 2HKA C3S 5.30973
44 2HZQ STR 5.30973
45 2AG4 OLA 5.30973
46 1WUB OTP 5.30973
47 1GP6 QUE 5.30973
48 3VV1 GAL FUC 5.625
49 5LY1 PPI 6.19469
50 1USF NAP 6.19469
51 1ULE GLA GAL NAG 6.19469
52 1M15 ADP 6.19469
53 1M15 ARG 6.19469
54 3TAY MN0 6.19469
55 5LIA 6XN 6.19469
56 4FFG LBS 6.19469
57 4WOE ADP 6.19469
58 1EWJ BLM 6.19469
59 5NEA 8V8 7.07965
60 5EOB 5QQ 7.07965
61 1TT8 PHB 7.07965
62 6CED EYA 7.47664
63 2J5B TYE 7.9646
64 3ZXE PGZ 7.9646
65 1Y7P RIP 8.84956
66 4IAW LIZ 8.84956
67 2WBV SIA 8.84956
68 5U98 1KX 9.73451
69 3A76 SPD 9.73451
70 4F7E 0SH 9.73451
71 4YVN EBS 9.73451
72 1SDW IYT 9.73451
73 3H5N ATP 9.73451
74 5H9Q TD2 10.3226
75 2VGD XYP XYP 10.6195
76 5FYR INS 10.6195
77 1VA6 P2S 11.5044
78 1VA6 ADP 11.5044
79 1TYU GLA MAN RAM TYV GLA MAN RAM TYV 11.5044
80 3RGA LSB 11.5044
81 3WV6 GAL BGC 12.3894
82 2XMY CDK 12.3894
83 2YNE NHW 12.3894
84 2YNE YNE 12.3894
85 3WV6 GAL GLC 12.3894
86 3PG7 PTY 12.3894
87 3NV3 GAL NAG MAN 13.2743
88 5TFZ 7BC 13.2743
89 5EW9 5VC 14.1593
90 1ZB6 GST 14.1593
91 1ZB6 DIN 14.1593
92 3GNE FLC 14.1593
93 3ILR SGN 15.0442
94 3ILR IXD 15.0442
95 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 15.9292
96 4MNS 2AX 16.8142
97 4PSB GA3 16.8142
98 3BJK CIT 16.8142
99 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 18.4211
100 3PE2 E1B 18.5841
101 2YG2 FLC 20.354
102 1PIG BGC 23.0089
103 3M3E GAL A2G NPO 23.0089
104 2BW7 APC 25.6637
105 2BW7 ECS 25.6637
106 3WG3 A2G GAL NAG FUC 30.9735
Pocket No.: 2; Query (leader) PDB : 5NCF; Ligand: 8T5; 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: 5ncf.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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