Receptor
PDB id Resolution Class Description Source Keywords
3VV5 1.9 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF TTC0807 COMPLEXED WITH (S)-2-AMINOETHYL CYSTEINE (AEC) THERMUS THERMOPHILUS AEC-COMPLEX PERIPLASM SUBSTRATE BINDING PROTEIN TRANSPORT
Ref.: TWO ATP-BINDING CASSETTE TRANSPORTERS INVOLVED IN (S)-2-AMINOETHYL-CYSTEINE UPTAKE IN THERMUS THERMOP J.BACTERIOL. V. 195 3845 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SLZ A:300;
B:301;
Valid;
Valid;
none;
none;
submit data
164.226 C5 H12 N2 O2 S C(CSC...
SO4 B:302;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VV5 1.9 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF TTC0807 COMPLEXED WITH (S)-2-AMINOETHYL CYSTEINE (AEC) THERMUS THERMOPHILUS AEC-COMPLEX PERIPLASM SUBSTRATE BINDING PROTEIN TRANSPORT
Ref.: TWO ATP-BINDING CASSETTE TRANSPORTERS INVOLVED IN (S)-2-AMINOETHYL-CYSTEINE UPTAKE IN THERMUS THERMOP J.BACTERIOL. V. 195 3845 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 3VV5 - SLZ C5 H12 N2 O2 S C(CSC[C@@H....
2 3VVE - LYS C6 H15 N2 O2 C(CC[NH3+]....
3 3VVF - ARG C6 H15 N4 O2 C(C[C@@H](....
4 3VVD - ORN C5 H12 N2 O2 C(C[C@@H](....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 3VV5 - SLZ C5 H12 N2 O2 S C(CSC[C@@H....
2 3VVE - LYS C6 H15 N2 O2 C(CC[NH3+]....
3 3VVF - ARG C6 H15 N4 O2 C(C[C@@H](....
4 3VVD - ORN C5 H12 N2 O2 C(C[C@@H](....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 2Q2C Kd = 0.42 uM HIS C6 H10 N3 O2 c1c([nH+]c....
2 4YMX Kd = 79 nM ARG C6 H15 N4 O2 C(C[C@@H](....
3 1LST - LYS C6 H15 N2 O2 C(CC[NH3+]....
4 1LAF Kd = 14 nM ARG C6 H15 N4 O2 C(C[C@@H](....
5 3VV5 - SLZ C5 H12 N2 O2 S C(CSC[C@@H....
6 3VVE - LYS C6 H15 N2 O2 C(CC[NH3+]....
7 3VVF - ARG C6 H15 N4 O2 C(C[C@@H](....
8 3VVD - ORN C5 H12 N2 O2 C(C[C@@H](....
9 4ZV2 Kd = 1.2 mM GLN C5 H10 N2 O3 C(CC(=O)N)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SLZ; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 SLZ 1 1
2 CSS 0.454545 0.606061
3 DAB 0.4375 0.8
4 CME 0.435897 0.685714
5 2RA 0.433333 0.709677
6 DSN 0.433333 0.625
7 ABA 0.433333 0.6
8 SER 0.433333 0.625
9 DBB 0.433333 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VV5; Ligand: SLZ; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 3vv5.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OFV 242 0.02896 0.40807 1.53846
2 2X3F APC 0.01285 0.41904 1.92308
3 3PFD FDA 0.02198 0.41831 2.30769
4 2V0U FMN 0.007279 0.41854 2.73973
5 4D86 ADP 0.01133 0.41105 3.07692
6 1SR7 MOF 0.01776 0.41568 3.0888
7 3D72 FAD 0.03061 0.40241 3.3557
8 4L1F FAD 0.02377 0.41252 3.46154
9 1G8S MET 0.001207 0.46342 3.47826
10 5JXZ ISC 0.01037 0.4092 3.84615
11 5JXZ ISJ 0.009705 0.40857 3.84615
12 5JY4 ISC 0.01018 0.40757 3.84615
13 1BGQ RDC 0.01569 0.41333 4.44444
14 4HVA 4HV 0.01759 0.41217 4.61538
15 3T50 FMN 0.007004 0.41935 4.6875
16 4P6X HCY 0.01323 0.40777 4.70588
17 5F2K SAH 0.02459 0.40959 5
18 5F2K OCA 0.02459 0.40959 5
19 4X7G 3Y8 0.01841 0.41932 5.17928
20 2PR5 FMN 0.009318 0.41335 5.30303
21 1N1D C2G 0.008277 0.42865 5.42636
22 3GN8 DEX 0.01566 0.4042 5.62249
23 3UC5 ATP 0.01026 0.40741 5.73248
24 3P7N FMN 0.01312 0.40795 5.81395
25 3TYZ PAB 0.01241 0.41705 6.53846
26 2RHQ GAX 0.00481 0.43272 6.92308
27 3G6K POP 0.01555 0.42092 7.69231
28 3G6K FAD 0.02373 0.40924 7.69231
29 4WXJ GLU 0.005474 0.40569 8.46154
30 4R38 RBF 0.01306 0.40805 8.57143
31 1QJC PNS 0.01345 0.42528 8.86076
32 4GCZ FMN 0.007813 0.41706 9.23077
33 2WKQ FMN 0.01426 0.4044 9.23077
34 3ND6 ATP 0.01145 0.42659 9.35672
35 5DJT FMN 0.01131 0.40928 9.83607
36 1G0N NDP 0.03616 0.40695 10.3846
37 5DEX GLY 0.003555 0.4063 11.1538
38 4EES FMN 0.01151 0.41072 11.3043
39 4NAT 2W5 0.0346 0.40703 14.375
40 3U7S 017 0.01781 0.40778 18.1818
41 5IKB KAI 0.008257 0.40751 20.6226
42 2RCA GLY 0.0004009 0.41618 28.0769
43 2RC8 DSN 0.0004782 0.41368 32.6923
44 4IO2 GLU 0.0001799 0.48844 33.4677
45 5O4F 8VE 0.00722 0.41238 35.3846
46 3OEN GLU 0.002984 0.42576 35.7692
47 5DT6 GLU 0.003309 0.40545 37.3077
48 1M5B BN1 0.02699 0.44592 39.2308
49 1II5 GLU 0.0001937 0.45375 42.0601
50 5AA4 6X4 0.000006282 0.40915 42.6923
51 4C0R GDS 0.00001523 0.55737 44.3548
52 2PYY GLU 0.00003252 0.50901 46.4912
53 4KQP GLN 0.000002306 0.53468 46.5517
54 4POW OP1 0.000000001216 0.75228 48.0769
55 1HSL HIS 0.00000005574 0.59536 48.3193
56 1WDN GLN 0.0000005932 0.60796 49.5575
Pocket No.: 2; Query (leader) PDB : 3VV5; Ligand: SLZ; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 3vv5.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3V2Q PLM 0.03624 0.40113 None
2 3NW7 LGV 0.02634 0.42246 2.30769
3 1JQI FAD 0.03919 0.40685 2.69231
4 5ECP JAA 0.04516 0.4054 4.61538
5 5ECP MET 0.04516 0.4054 4.61538
6 3IID APR 0.006442 0.43872 5.21327
7 1NJR XYL 0.02426 0.409 5.6338
8 4ZOM 4Q3 0.04714 0.40347 5.77778
9 4UOX PLP PUT 0.03257 0.40915 8.35118
10 2WSB NAD 0.04098 0.40946 10
11 3QF7 ANP 0.0382 0.40111 10
12 1G0N PHH 0.03099 0.41692 10.3846
13 3GGU 017 0.02964 0.40446 19.1919
Feedback