Receptor
PDB id Resolution Class Description Source Keywords
5K7H 2.35 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF AIBR IN COMPLEX WITH THE EFFECTOR MOLEC ISOVALERYL COENZYME A MYXOCOCCUS XANTHUS DK 1622 TETR LIKE REGULATOR ISOVALERYL COENZYME A REGULATION TRAN
Ref.: THE AIBR-ISOVALERYL COENZYME A REGULATOR AND ITS DN SITE - A MODEL FOR THE REGULATION OF ALTERNATIVE DE ISOVALERYL COENZYME A BIOSYNTHESIS IN MYXOCOCCUS XA NUCLEIC ACIDS RES. V. 45 2166 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:302;
A:304;
A:303;
B:301;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
NI A:301;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
IVC B:302;
A:305;
Valid;
Valid;
none;
none;
Kd = 0.99 uM
851.651 C26 H44 N7 O17 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5K7H 2.35 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF AIBR IN COMPLEX WITH THE EFFECTOR MOLEC ISOVALERYL COENZYME A MYXOCOCCUS XANTHUS DK 1622 TETR LIKE REGULATOR ISOVALERYL COENZYME A REGULATION TRAN
Ref.: THE AIBR-ISOVALERYL COENZYME A REGULATOR AND ITS DN SITE - A MODEL FOR THE REGULATION OF ALTERNATIVE DE ISOVALERYL COENZYME A BIOSYNTHESIS IN MYXOCOCCUS XA NUCLEIC ACIDS RES. V. 45 2166 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 5K7H Kd = 0.99 uM IVC C26 H44 N7 O17 P3 S CC(C)CC(=O....
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 5K7H Kd = 0.99 uM IVC C26 H44 N7 O17 P3 S CC(C)CC(=O....
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 5K7H Kd = 0.99 uM IVC C26 H44 N7 O17 P3 S CC(C)CC(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IVC; Similar ligands found: 180
No: Ligand ECFP6 Tc MDL keys Tc
1 IVC 1 1
2 3HC 0.919355 1
3 1VU 0.903226 0.977273
4 BCO 0.888889 0.988506
5 HGG 0.882812 0.988506
6 MLC 0.874016 0.988506
7 1HE 0.874016 0.966292
8 ACO 0.870968 0.977273
9 CAA 0.867188 1
10 SCA 0.860465 0.988506
11 CO6 0.858268 0.988506
12 3KK 0.857143 0.988506
13 HXC 0.854962 0.966292
14 CAO 0.854839 0.955056
15 COS 0.854839 0.965909
16 MCA 0.852713 0.977273
17 OXK 0.850394 0.988506
18 FAQ 0.847328 0.988506
19 FYN 0.84252 0.988372
20 CO8 0.842105 0.966292
21 GRA 0.840909 0.988506
22 IRC 0.839695 1
23 2MC 0.837209 0.945055
24 DCC 0.835821 0.966292
25 5F9 0.835821 0.966292
26 ST9 0.835821 0.966292
27 MYA 0.835821 0.966292
28 MFK 0.835821 0.966292
29 UCC 0.835821 0.966292
30 TGC 0.834586 0.977273
31 YXR 0.832061 0.895833
32 YXS 0.832061 0.895833
33 HDC 0.830882 0.966292
34 A1S 0.830769 0.965909
35 0T1 0.830645 0.965517
36 DCA 0.829268 0.943182
37 COO 0.824427 0.988506
38 CS8 0.823529 0.955556
39 SOP 0.821705 0.965909
40 COK 0.821705 0.965909
41 MC4 0.818182 0.934783
42 COA 0.816 0.988372
43 CMC 0.815385 0.965909
44 BYC 0.81203 0.988506
45 COW 0.81203 0.977273
46 KFV 0.81203 0.905263
47 1GZ 0.81203 0.977273
48 30N 0.811024 0.904255
49 BCA 0.80597 0.977273
50 2CP 0.804511 0.955056
51 ETB 0.8 0.910112
52 AMX 0.796875 0.976744
53 YNC 0.792857 0.977273
54 CMX 0.790698 0.965517
55 SCO 0.790698 0.965517
56 2NE 0.788321 0.966292
57 1CZ 0.788321 0.977273
58 MRR 0.785714 0.966292
59 MRS 0.785714 0.966292
60 2KQ 0.785185 0.966292
61 COF 0.785185 0.944444
62 3CP 0.785185 0.965909
63 FCX 0.784615 0.933333
64 FAM 0.784615 0.94382
65 CAJ 0.781955 0.94382
66 MCD 0.780303 0.94382
67 KGP 0.780303 0.895833
68 YZS 0.780303 0.895833
69 4CA 0.779412 0.955056
70 HAX 0.778626 0.94382
71 CCQ 0.775362 0.945055
72 WCA 0.771429 0.966292
73 SCD 0.768657 0.965517
74 CA6 0.766917 0.876289
75 NHM 0.765957 0.944444
76 UOQ 0.765957 0.944444
77 NHW 0.765957 0.944444
78 4KX 0.765957 0.955556
79 0ET 0.764286 0.944444
80 CIC 0.76259 0.965909
81 8Z2 0.762238 0.955556
82 NMX 0.761194 0.893617
83 1CV 0.758865 0.988506
84 LCV 0.757353 0.886598
85 SO5 0.757353 0.886598
86 0FQ 0.757143 0.965909
87 4CO 0.757143 0.955056
88 DAK 0.755245 0.955556
89 J5H 0.755245 0.988506
90 01A 0.751773 0.923913
91 KGJ 0.75 0.884211
92 CA8 0.746377 0.895833
93 YE1 0.744526 0.954545
94 NHQ 0.739726 0.977012
95 HFQ 0.736111 0.944444
96 KGA 0.733813 0.875
97 1HA 0.72973 0.966292
98 7L1 0.723881 0.977273
99 F8G 0.72 0.924731
100 COT 0.72 0.965909
101 UCA 0.716129 0.966292
102 01K 0.713333 0.965909
103 S0N 0.713287 0.94382
104 CA3 0.699346 0.965909
105 CO7 0.695035 0.988506
106 CA5 0.687898 0.923913
107 BUA COA 0.671329 0.954545
108 RMW 0.666667 0.966292
109 93P 0.6625 0.955056
110 COD 0.661654 0.976744
111 N9V 0.655405 0.933333
112 93M 0.652439 0.955056
113 6NA COA 0.648649 0.933333
114 PLM COA 0.635762 0.933333
115 X90 COA 0.635762 0.933333
116 MYR COA 0.635762 0.933333
117 EO3 COA 0.635762 0.933333
118 DKA COA 0.635762 0.933333
119 DAO COA 0.635762 0.933333
120 DCR COA 0.635762 0.933333
121 4BN 0.633721 0.924731
122 5TW 0.633721 0.924731
123 HMG 0.633333 0.954545
124 OXT 0.622093 0.924731
125 JBT 0.606742 0.905263
126 COA FLC 0.605634 0.954023
127 ASP ASP ASP ILE NH2 CMC 0.57485 0.922222
128 BSJ 0.573864 0.934066
129 PAP 0.54918 0.802326
130 SFC 0.530488 0.966292
131 RFC 0.530488 0.966292
132 ACE SER ASP ALY THR NH2 COA 0.519126 0.922222
133 MET VAL ASN ALA CMC 0.516484 0.922222
134 PPS 0.511811 0.744681
135 0WD 0.503401 0.78022
136 A3P 0.5 0.790698
137 ACE MET LEU GLY PRO NH2 COA 0.482051 0.922222
138 5AD NJS 0.463277 0.923913
139 PTJ 0.442857 0.862069
140 A22 0.441176 0.804598
141 QA7 0.441176 0.83908
142 PUA 0.43949 0.811111
143 3AM 0.439024 0.77907
144 A2R 0.433824 0.804598
145 ATR 0.431818 0.790698
146 UBG 0.427746 0.835165
147 A2D 0.425197 0.793103
148 PAJ 0.42446 0.873563
149 HQG 0.423358 0.804598
150 3OD 0.422535 0.816092
151 AGS 0.421053 0.818182
152 8LQ 0.42029 0.827586
153 9BG 0.419355 0.78022
154 NA7 0.41844 0.848837
155 NDP 0.415584 0.78022
156 ADP 0.415385 0.813953
157 2A5 0.413534 0.837209
158 AR6 0.413534 0.793103
159 APR 0.413534 0.793103
160 48N 0.413333 0.8
161 8LE 0.411765 0.83908
162 OAD 0.408451 0.816092
163 BA3 0.407692 0.793103
164 ATP 0.406015 0.813953
165 HEJ 0.406015 0.813953
166 YLB 0.405229 0.897727
167 B4P 0.40458 0.793103
168 AP5 0.40458 0.793103
169 ADQ 0.404255 0.795455
170 YLP 0.403974 0.876405
171 AQP 0.402985 0.813953
172 5FA 0.402985 0.813953
173 ME8 0.402778 0.833333
174 APU 0.402597 0.777778
175 AN2 0.401515 0.804598
176 5AL 0.40146 0.804598
177 JNT 0.401408 0.837209
178 NJP 0.401274 0.797753
179 25L 0.4 0.804598
180 DQV 0.4 0.804598
Similar Ligands (3D)
Ligand no: 1; Ligand: IVC; 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 : 5K7H; Ligand: IVC; 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: 5k7h.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5K7H; Ligand: IVC; 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: 5k7h.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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