Receptor
PDB id Resolution Class Description Source Keywords
5CYV 1.52 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF COUR FROM RHODOCOCCUS JOSTII RHA1 BOUND COUMAROYL-COA RHODOCOCCUS JOSTII (STRAIN RHA1) TRANSCRIPTION REGULATOR P-HYDROXYCINNAMATE METABOLISM MCSGPF04017 PSI-BIOLOGY MARR STRUCTURAL GENOMICS PROTEIN STINITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS TRANSCRREGULATOR
Ref.: THE ACTIVITY OF COUR, A MARR FAMILY TRANSCRIPTIONAL REGULATOR, IS MODULATED THROUGH A NOVEL MOLECULAR M NUCLEIC ACIDS RES. V. 44 595 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:204;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CL A:205;
A:206;
B:203;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
WCA B:202;
B:201;
Valid;
Valid;
none;
none;
Kd = 11 uM
913.677 C30 H42 N7 O18 P3 S CC(C)...
MG A:203;
A:202;
A:201;
Invalid;
Invalid;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CYV 1.52 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF COUR FROM RHODOCOCCUS JOSTII RHA1 BOUND COUMAROYL-COA RHODOCOCCUS JOSTII (STRAIN RHA1) TRANSCRIPTION REGULATOR P-HYDROXYCINNAMATE METABOLISM MCSGPF04017 PSI-BIOLOGY MARR STRUCTURAL GENOMICS PROTEIN STINITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS TRANSCRREGULATOR
Ref.: THE ACTIVITY OF COUR, A MARR FAMILY TRANSCRIPTIONAL REGULATOR, IS MODULATED THROUGH A NOVEL MOLECULAR M NUCLEIC ACIDS RES. V. 44 595 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 5CYV Kd = 11 uM WCA C30 H42 N7 O18 P3 S CC(C)(COP(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 5CYV Kd = 11 uM WCA C30 H42 N7 O18 P3 S CC(C)(COP(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 5CYV Kd = 11 uM WCA C30 H42 N7 O18 P3 S CC(C)(COP(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: WCA; Similar ligands found: 145
No: Ligand ECFP6 Tc MDL keys Tc
1 WCA 1 1
2 DAK 0.891304 0.967033
3 COO 0.844444 0.977528
4 1GZ 0.832117 0.966667
5 BCA 0.81295 0.988764
6 ACO 0.80597 0.945055
7 3KK 0.794118 0.955556
8 COS 0.791045 0.934066
9 CAO 0.791045 0.923913
10 OXK 0.788321 0.955556
11 CO6 0.782609 0.955556
12 1VU 0.782609 0.945055
13 FYN 0.781022 0.955056
14 2MC 0.776978 0.935484
15 COK 0.775362 0.934066
16 4CA 0.774648 0.966667
17 1HE 0.771429 0.934783
18 IVC 0.771429 0.966292
19 BCO 0.771429 0.955556
20 3HC 0.771429 0.966292
21 MLC 0.771429 0.955556
22 8Z2 0.77027 0.945652
23 BYC 0.767606 0.977528
24 CAA 0.765957 0.966292
25 MCA 0.765957 0.945055
26 4CO 0.765517 0.966667
27 SOP 0.76259 0.934066
28 YXR 0.760563 0.868687
29 MC4 0.760563 0.925532
30 YXS 0.760563 0.868687
31 SCA 0.760563 0.955556
32 CMC 0.757143 0.934066
33 COA 0.755556 0.955056
34 0T1 0.755556 0.933333
35 KFV 0.755245 0.877551
36 HGG 0.755245 0.955556
37 COW 0.755245 0.966667
38 IRC 0.755245 0.966292
39 DCA 0.753731 0.912088
40 ETB 0.753731 0.880435
41 30N 0.751825 0.876289
42 FAQ 0.75 0.977528
43 2NE 0.746575 0.977778
44 A1S 0.746479 0.934066
45 HXC 0.744828 0.934783
46 GRA 0.744828 0.955556
47 3CP 0.743056 0.934066
48 TGC 0.739726 0.945055
49 AMX 0.73913 0.94382
50 2CP 0.736111 0.923913
51 HAX 0.735714 0.913043
52 CO8 0.734694 0.934783
53 1CZ 0.734694 0.945055
54 CMX 0.733813 0.933333
55 SCO 0.733813 0.933333
56 CS8 0.731544 0.924731
57 2KQ 0.731034 0.934783
58 COF 0.731034 0.913979
59 DCC 0.72973 0.934783
60 UCC 0.72973 0.934783
61 5F9 0.72973 0.934783
62 ST9 0.72973 0.934783
63 MFK 0.72973 0.934783
64 MYA 0.72973 0.934783
65 FCX 0.728571 0.903226
66 FAM 0.728571 0.913043
67 4KX 0.726667 0.967033
68 CIC 0.722973 0.934066
69 MRR 0.721854 0.934783
70 MRS 0.721854 0.934783
71 0FQ 0.718121 0.955556
72 YE1 0.717241 0.966292
73 J5H 0.717105 0.977528
74 SCD 0.715278 0.933333
75 HDC 0.715232 0.934783
76 01A 0.713333 0.914894
77 MCD 0.713287 0.913043
78 YZS 0.713287 0.868687
79 KGP 0.713287 0.868687
80 CA6 0.713287 0.85
81 HFQ 0.710526 0.956044
82 NMX 0.708333 0.865979
83 YNC 0.705882 0.966667
84 CO7 0.705479 0.977528
85 CAJ 0.703448 0.913043
86 0ET 0.701987 0.913979
87 KGJ 0.69863 0.857143
88 1CV 0.697368 0.955556
89 1HA 0.694268 0.977778
90 LCV 0.693878 0.86
91 SO5 0.693878 0.86
92 UOQ 0.69281 0.913979
93 NHM 0.69281 0.913979
94 NHW 0.69281 0.913979
95 F8G 0.685535 0.93617
96 KGA 0.684564 0.848485
97 CA8 0.684564 0.887755
98 S0N 0.677632 0.934066
99 NHQ 0.670886 0.944444
100 01K 0.66875 0.934066
101 CCQ 0.666667 0.914894
102 COT 0.664596 0.955556
103 UCA 0.662651 0.956044
104 7L1 0.662069 0.945055
105 CA3 0.656442 0.955556
106 CA5 0.636905 0.914894
107 RMW 0.627219 0.956044
108 N9V 0.624204 0.923913
109 93P 0.623529 0.945055
110 COD 0.615385 0.94382
111 93M 0.605714 0.945055
112 4BN 0.598901 0.93617
113 5TW 0.598901 0.93617
114 BUA COA 0.585987 0.923077
115 OXT 0.579235 0.915789
116 6NA COA 0.567901 0.903226
117 JBT 0.566138 0.896907
118 COA FLC 0.565789 0.922222
119 HMG 0.564417 0.923077
120 MYR COA 0.557576 0.903226
121 EO3 COA 0.557576 0.903226
122 DKA COA 0.557576 0.903226
123 X90 COA 0.557576 0.903226
124 DAO COA 0.557576 0.903226
125 DCR COA 0.557576 0.903226
126 PLM COA 0.557576 0.903226
127 BSJ 0.551351 0.924731
128 ASP ASP ASP ILE NH2 CMC 0.516667 0.892473
129 PAP 0.507576 0.775281
130 5AD NJS 0.486188 0.935484
131 RFC 0.482955 0.956044
132 SFC 0.482955 0.956044
133 ACE SER ASP ALY THR NH2 COA 0.476923 0.892473
134 PPS 0.474453 0.721649
135 A3P 0.462121 0.764045
136 MET VAL ASN ALA CMC 0.459184 0.892473
137 0WD 0.45283 0.793478
138 ACE MET LEU GLY PRO NH2 COA 0.430622 0.892473
139 PTJ 0.422819 0.833333
140 PAJ 0.414966 0.844444
141 PUA 0.413174 0.824176
142 3AM 0.406015 0.752809
143 HQG 0.40411 0.777778
144 A22 0.401361 0.797753
145 MDE 0.401015 0.935484
Similar Ligands (3D)
Ligand no: 1; Ligand: WCA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CYV; Ligand: WCA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5cyv.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5CYV; Ligand: WCA; 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: 5cyv.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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