Receptor
PDB id Resolution Class Description Source Keywords
2YJP 2.26 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE SOLUTE RECEPTORS FOR L-CYSTEINE OF NEISSERIA GONORRHOEAE NEISSERIA GONORRHOEAE TRANSPORT PROTEIN SOLUTE-BINDING PROTEIN
Ref.: CRYSTAL STRUCTURES OF TWO SOLUTE RECEPTORS FOR L-CY AND L-CYSTEINE, RESPECTIVELY, OF THE HUMAN PATHOGEN NEISSERIA GONORRHOEAE. J.MOL.BIOL. V. 415 560 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CYS A:350;
B:350;
C:350;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 21 nM
121.158 C3 H7 N O2 S C([C@...
EDO A:1276;
A:1277;
A:1278;
B:1270;
B:1271;
C:1272;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
ZN A:1270;
A:1271;
A:1272;
A:1273;
A:1274;
A:1275;
C:1270;
C:1271;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YJP 2.26 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE SOLUTE RECEPTORS FOR L-CYSTEINE OF NEISSERIA GONORRHOEAE NEISSERIA GONORRHOEAE TRANSPORT PROTEIN SOLUTE-BINDING PROTEIN
Ref.: CRYSTAL STRUCTURES OF TWO SOLUTE RECEPTORS FOR L-CY AND L-CYSTEINE, RESPECTIVELY, OF THE HUMAN PATHOGEN NEISSERIA GONORRHOEAE. J.MOL.BIOL. V. 415 560 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 2YJP Kd = 21 nM CYS C3 H7 N O2 S C([C@@H](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 2YJP Kd = 21 nM CYS C3 H7 N O2 S C([C@@H](C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 2YJP Kd = 21 nM CYS C3 H7 N O2 S C([C@@H](C....
2 1XT8 Kd = 0.1 uM CYS C3 H7 N O2 S C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CYS; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 CYS 1 1
2 DCY 1 1
3 DSN 0.65 0.84
4 SER 0.65 0.84
5 HCS 0.608696 0.916667
6 2RA 0.571429 0.807692
7 ABA 0.571429 0.75
8 DBB 0.571429 0.75
9 C2N 0.545455 0.791667
10 DAS 0.521739 0.703704
11 ASP 0.521739 0.703704
12 ASN 0.521739 0.612903
13 CSS 0.52 0.807692
14 HSE 0.5 0.75
15 DAB 0.5 0.777778
16 API 0.48 0.62069
17 AS2 0.48 0.692308
18 LEU 0.48 0.692308
19 CSO 0.48 0.677419
20 NVA 0.48 0.666667
21 GLU 0.444444 0.642857
22 DGL 0.444444 0.642857
23 GGL 0.444444 0.642857
24 DAL 0.428571 0.608696
25 ALA 0.428571 0.608696
26 ORN 0.428571 0.740741
27 NLE 0.413793 0.62069
28 3GC 0.405405 0.647059
29 DLY 0.4 0.714286
30 MED 0.4 0.666667
31 UN1 0.4 0.62069
32 11C 0.4 0.62069
33 MET 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YJP; Ligand: CYS; Similar sites found: 67
This union binding pocket(no: 1) in the query (biounit: 2yjp.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GPO APR 0.02014 0.41366 1.78571
2 1FC4 AKB PLP 0.01523 0.41159 2.06186
3 3CV6 NAP 0.03258 0.41824 2.4055
4 3CV6 HXS 0.03381 0.41824 2.4055
5 4CDN FAD 0.02981 0.40914 2.4055
6 5M5G VAL MET LEU PRO GLY ARG GLY VAL PRO 0.01694 0.43511 2.64463
7 4QLX KTC 0.02665 0.41755 2.73973
8 4QLX FMN 0.02827 0.40759 2.73973
9 1NP7 FAD 0.02188 0.41766 2.74914
10 5I39 FAD 0.0413 0.41247 2.74914
11 4UCI SAM 0.02292 0.40568 2.74914
12 4O67 1SY 0.03368 0.40131 2.74914
13 4YHB FAD 0.01447 0.4251 2.9304
14 4EYG VNL 0.01878 0.40055 3.09278
15 3H4L ANP 0.03251 0.40029 3.09278
16 4FAJ LEU VAL THR LEU VAL PHE VAL 0.01266 0.43527 3.43643
17 5E9X 5LA 0.04742 0.40361 3.43643
18 4X7G 3Y8 0.01556 0.43311 3.58566
19 3KLJ FAD 0.03895 0.40983 3.78007
20 1JQ5 NAD 0.04206 0.40084 3.78007
21 4ZTE 4RL 0.001708 0.46357 4.2654
22 1NAA 6FA 0.03946 0.41602 4.46735
23 1Z45 NAD 0.03891 0.40637 4.811
24 5DX0 SFG 0.03748 0.4017 5.15464
25 3JZB 4HY 0.03831 0.40374 5.24345
26 1QF5 GDP 0.04483 0.41674 5.84192
27 4XVX P33 FDA 0.02115 0.42536 6.87285
28 4XVX P6G FDA 0.02348 0.42186 6.87285
29 2RC8 DSN 0.000001045 0.55557 7.2165
30 5L3R GCP 0.003838 0.45183 7.97342
31 4LNU GDP 0.01729 0.41655 8.24742
32 1QFY FAD 0.04526 0.40819 8.59107
33 1QFY NAP 0.04526 0.40819 8.59107
34 4YKI GLY 0.0001306 0.49591 9.76562
35 2VNI A2P 0.04998 0.40758 10.3093
36 2VNI FAD 0.04998 0.40758 10.3093
37 4WXJ GLU 0.00006428 0.51529 11.8959
38 4B4D FAD 0.02972 0.40223 12.9771
39 5DT6 GLU 0.000361 0.47492 13.0584
40 2RCA GLY 0.0000006344 0.56488 13.3562
41 4EPL JAI 0.02176 0.40086 13.4021
42 1N46 PFA 0.02757 0.40861 14.3411
43 3ZOA ACR 0.01029 0.40964 16.1512
44 4JWX 1N4 0.0000891 0.50786 16.4286
45 5DEX GLY 0.00008111 0.50601 18.8356
46 5DEX 5E0 0.006422 0.43998 18.8356
47 1PBQ DK1 0.01052 0.40543 18.8356
48 5O4F 8VE 0.0002215 0.5002 22.093
49 5EHS 2JJ 0.004443 0.43561 22.3881
50 5EHS 5OY 0.004443 0.43561 22.3881
51 5CMK GLU 0.0004902 0.49849 23.5521
52 5CMK LY5 0.007965 0.42262 23.5521
53 1M5B BN1 0.003237 0.50964 24.3346
54 5IKB KAI 0.0002695 0.49353 24.5136
55 3FV1 DYH 0.0005346 0.49975 25.7732
56 1HSL HIS 0.000004506 0.56904 26.0504
57 4POW OP1 0.00007897 0.53712 27.9245
58 4IO2 GLU 0.000006663 0.57914 28.629
59 3OEN GLU 0.00007124 0.51964 29.3706
60 2Q2A ARG 0.000001533 0.60803 36.0294
61 5AA4 6X4 0.0007067 0.50064 36.0825
62 2Y7I ARG 0.00001743 0.55157 39.738
63 4C0R GDS 0.0001847 0.5222 40.3226
64 2PYY GLU 0.0000006166 0.61915 40.3509
65 1WDN GLN 0.000001342 0.55902 42.4779
66 4KQP GLN 0.0000057 0.56413 42.6724
67 1II5 GLU 0.00000007198 0.65824 44.206
Pocket No.: 2; Query (leader) PDB : 2YJP; Ligand: CYS; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 2yjp.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZG6 APR 0.03245 0.40042 3.43643
2 2HSA FMN 0.03662 0.40456 3.78007
3 2DPM SAM 0.03134 0.40158 6.33803
4 3R5W F42 0.02305 0.40348 7.14286
5 4NKW PLO 0.02126 0.40133 7.2165
Pocket No.: 3; Query (leader) PDB : 2YJP; Ligand: CYS; Similar sites found: 12
This union binding pocket(no: 3) in the query (biounit: 2yjp.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3PPM JG1 0.03924 0.41175 1.71821
2 4JDR FAD 0.0493 0.41145 1.71821
3 4PNE SAH 0.01329 0.42433 2.74914
4 3PFD FDA 0.04512 0.40909 3.09278
5 2WK9 PLG 0.03161 0.41082 3.43643
6 4AVB ACO 0.03656 0.40158 4.46735
7 1M2K APR 0.04407 0.40047 5.22088
8 2PEZ GGZ 0.04101 0.40577 6.70391
9 2PEZ DAT 0.04101 0.40577 6.70391
10 1N2X SAM 0.03303 0.40332 7.56014
11 4EI7 GDP 0.0353 0.40044 9.27835
12 5IRN ADP 0.01816 0.40664 13.4021
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