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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 209 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 175 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 149 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: 34
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 ASP 0.521739 0.703704
11 DAS 0.521739 0.703704
12 ASN 0.521739 0.612903
13 CSS 0.52 0.807692
14 DAB 0.5 0.777778
15 HSE 0.5 0.75
16 LEU 0.48 0.692308
17 AS2 0.48 0.692308
18 API 0.48 0.62069
19 NVA 0.48 0.666667
20 CSO 0.48 0.677419
21 HL5 0.448276 0.740741
22 GLU 0.444444 0.642857
23 DGL 0.444444 0.642857
24 GGL 0.444444 0.642857
25 ORN 0.428571 0.740741
26 ALA 0.428571 0.608696
27 DAL 0.428571 0.608696
28 NLE 0.413793 0.62069
29 3GC 0.405405 0.647059
30 UN1 0.4 0.62069
31 MED 0.4 0.666667
32 DLY 0.4 0.714286
33 MET 0.4 0.666667
34 11C 0.4 0.62069
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YJP; Ligand: CYS; Similar sites found with APoc: 96
This union binding pocket(no: 1) in the query (biounit: 2yjp.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6HOY AR6 1.37457
2 3PPM JG1 1.71821
3 3GPO APR 1.78571
4 3VSV XYS 2.06186
5 1FC4 AKB PLP 2.06186
6 3NY4 SMX 2.26415
7 3CV6 HXS 2.4055
8 3CV6 NAP 2.4055
9 4CDN FAD 2.4055
10 3F5A SIA GAL NAG 2.43902
11 4QLX KTC 2.73973
12 4QLX FMN 2.73973
13 1NP7 FAD 2.74914
14 6H3O FAD 2.74914
15 5I39 FAD 2.74914
16 4UCI SAM 2.74914
17 4O67 1SY 2.74914
18 5NE2 DGL 2.8777
19 5WHT SIA 2.89855
20 5WHT SIA GAL 2.89855
21 4YHB FAD 2.9304
22 3PFD FDA 3.09278
23 1CL2 PPG 3.09278
24 1E4E PHY 3.09278
25 4EYG VNL 3.09278
26 3H4L ANP 3.09278
27 4RHS SIA SIA GAL 3.27869
28 4FAJ LEU VAL THR LEU VAL PHE VAL 3.43643
29 4X7G 3Y8 3.58566
30 3KLJ FAD 3.78007
31 1JQ5 NAD 3.78007
32 6C4A PYR 4.12371
33 4ZTE 4RL 4.2654
34 1NAA 6FA 4.46735
35 4CS9 AMP 4.7619
36 1Z45 NAD 4.811
37 4Z87 GDP 5.15464
38 1JQ3 AAT 5.15464
39 5DX0 SFG 5.15464
40 1M2K APR 5.22088
41 3JZB 4HY 5.24345
42 1QF5 GDP 5.84192
43 1QF5 RPL 5.84192
44 5OGX FAD 6.18557
45 1PVS 7HP 6.38298
46 6CEN ACE GLY VAL NLE ARG ILE NH2 6.57895
47 4XVX P33 FDA 6.87285
48 4XVX P6G FDA 6.87285
49 2O07 MTA 6.87285
50 2O07 SPD 6.87285
51 2RC8 DSN 7.2165
52 5L3S GNP 7.2165
53 5L3R GCP 7.97342
54 4LNU GDP 8.24742
55 1QFY NAP 8.59107
56 1QFY FAD 8.59107
57 4YKI GLY 9.76562
58 5CC2 CKA 9.81132
59 5X2Z 3LM 9.96564
60 2VNI A2P 10.3093
61 2VNI FAD 10.3093
62 4WXJ GLU 11.8959
63 4B4D FAD 12.9771
64 5DT6 GLU 13.0584
65 2RCA GLY 13.3562
66 4EPL JAI 13.4021
67 1N46 PFA 14.3411
68 5ORG 6DB 14.8289
69 3ZOA ACR 16.1512
70 4JWX 1N4 16.4286
71 5DEX GLY 18.8356
72 5DEX 5E0 18.8356
73 1PBQ DK1 18.8356
74 5O4F 8VE 22.093
75 5EHS 5OY 22.3881
76 5EHS 2JJ 22.3881
77 4F2Q QUS 22.8682
78 5CMK GLU 23.5521
79 5CMK LY5 23.5521
80 4ZDM GLY 23.7548
81 1M5B BN1 24.3346
82 5IKB KAI 24.5136
83 3FV1 DYH 25.7732
84 6C9B EGV 25.7732
85 1HSL HIS 26.0504
86 4POW OP1 27.9245
87 4IO2 GLU 28.629
88 3OEN GLU 29.3706
89 5AA4 6X4 36.0825
90 2Y7I ARG 39.738
91 4C0R GDS 40.3226
92 2PYY GLU 40.3509
93 1WDN GLN 42.4779
94 6H1U ASP 42.5087
95 4KQP GLN 42.6724
96 1II5 GLU 44.206
Pocket No.: 2; Query (leader) PDB : 2YJP; Ligand: CYS; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 2yjp.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5WHT SIA GAL GLC 2.89855
2 1PK8 ATP 3.09278
3 3ZG6 APR 3.43643
4 3KV8 FAH 3.59712
5 2HSA FMN 3.78007
6 2DPM SAM 6.33803
7 3ICT FAD 6.52921
8 3R5W F42 7.14286
9 4NKW PLO 7.2165
10 4NBI D3Y 7.92683
Pocket No.: 3; Query (leader) PDB : 2YJP; Ligand: CYS; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 2yjp.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4JDR FAD 1.71821
2 4PNE SAH 2.74914
3 2WK9 PLG 3.43643
4 4AVB ACO 4.46735
5 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 5.15464
6 2PEZ DAT 6.70391
7 2PEZ GGZ 6.70391
8 5WO4 B7V 7.2165
9 1N2X SAM 7.56014
10 4EI7 GDP 9.27835
11 5IRN ADP 13.4021
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