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 257 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 222 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 185 families.
1 5K7H Kd = 0.99 uM IVC C26 H44 N7 O17 P3 S CC(C)CC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IVC; Similar ligands found: 148
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 COS 0.854839 0.965909
15 CAO 0.854839 0.955056
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 MFK 0.835821 0.966292
28 UCC 0.835821 0.966292
29 MYA 0.835821 0.966292
30 TGC 0.834586 0.977273
31 HDC 0.830882 0.966292
32 A1S 0.830769 0.965909
33 0T1 0.830645 0.965517
34 DCA 0.829268 0.943182
35 COO 0.824427 0.988506
36 CS8 0.823529 0.955556
37 SOP 0.821705 0.965909
38 COK 0.821705 0.965909
39 MC4 0.818182 0.934783
40 COA 0.816 0.988372
41 CMC 0.815385 0.965909
42 COW 0.81203 0.977273
43 1GZ 0.81203 0.977273
44 BYC 0.81203 0.988506
45 30N 0.811024 0.904255
46 BCA 0.80597 0.977273
47 2CP 0.804511 0.955056
48 ETB 0.8 0.910112
49 AMX 0.796875 0.976744
50 YNC 0.792857 0.977273
51 SCO 0.790698 0.965517
52 CMX 0.790698 0.965517
53 1CZ 0.788321 0.977273
54 2NE 0.788321 0.966292
55 MRR 0.785714 0.966292
56 MRS 0.785714 0.966292
57 COF 0.785185 0.944444
58 2KQ 0.785185 0.966292
59 3CP 0.785185 0.965909
60 FAM 0.784615 0.94382
61 FCX 0.784615 0.933333
62 CAJ 0.781955 0.94382
63 MCD 0.780303 0.94382
64 4CA 0.779412 0.955056
65 HAX 0.778626 0.94382
66 CCQ 0.775362 0.945055
67 WCA 0.771429 0.966292
68 SCD 0.768657 0.965517
69 CA6 0.766917 0.876289
70 NHW 0.765957 0.944444
71 NHM 0.765957 0.944444
72 4KX 0.765957 0.955556
73 UOQ 0.765957 0.944444
74 0ET 0.764286 0.944444
75 CIC 0.76259 0.965909
76 8Z2 0.762238 0.955556
77 NMX 0.761194 0.893617
78 1CV 0.758865 0.988506
79 4CO 0.757143 0.955056
80 0FQ 0.757143 0.965909
81 DAK 0.755245 0.955556
82 01A 0.751773 0.923913
83 CA8 0.746377 0.895833
84 YE1 0.744526 0.954545
85 NHQ 0.739726 0.977012
86 HFQ 0.736111 0.944444
87 1HA 0.72973 0.966292
88 COT 0.72 0.965909
89 UCA 0.716129 0.966292
90 01K 0.713333 0.965909
91 S0N 0.713287 0.94382
92 CA3 0.699346 0.965909
93 CO7 0.695035 0.988506
94 CA5 0.687898 0.923913
95 93P 0.6625 0.955056
96 COD 0.661654 0.976744
97 93M 0.652439 0.955056
98 PLM COA 0.635762 0.933333
99 COA MYR 0.635762 0.933333
100 COA PLM 0.635762 0.933333
101 4BN 0.633721 0.924731
102 5TW 0.633721 0.924731
103 HMG 0.633333 0.954545
104 OXT 0.622093 0.924731
105 JBT 0.606742 0.905263
106 BSJ 0.573864 0.934066
107 191 0.551948 0.876289
108 PAP 0.54918 0.802326
109 SFC 0.530488 0.966292
110 RFC 0.530488 0.966292
111 ACE SER ASP ALY THR NH2 COA 0.513369 0.922222
112 PPS 0.511811 0.744681
113 0WD 0.503401 0.78022
114 A3P 0.5 0.790698
115 PTJ 0.442857 0.862069
116 A22 0.441176 0.804598
117 PUA 0.43949 0.811111
118 3AM 0.439024 0.77907
119 A2R 0.433824 0.804598
120 ATR 0.431818 0.790698
121 A2D 0.425197 0.793103
122 PAJ 0.42446 0.873563
123 3OD 0.422535 0.816092
124 AGS 0.421053 0.818182
125 SAP 0.421053 0.818182
126 NA7 0.41844 0.848837
127 NDP 0.415584 0.78022
128 ADP 0.415385 0.813953
129 AR6 0.413534 0.793103
130 2A5 0.413534 0.837209
131 APR 0.413534 0.793103
132 48N 0.413333 0.8
133 OAD 0.408451 0.816092
134 BA3 0.407692 0.793103
135 ATP 0.406015 0.813953
136 YLB 0.405229 0.897727
137 B4P 0.40458 0.793103
138 AP5 0.40458 0.793103
139 ADQ 0.404255 0.795455
140 YLP 0.403974 0.876405
141 5FA 0.402985 0.813953
142 AQP 0.402985 0.813953
143 ME8 0.402778 0.833333
144 APU 0.402597 0.777778
145 AN2 0.401515 0.804598
146 5AL 0.40146 0.804598
147 NJP 0.401274 0.797753
148 25L 0.4 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5K7H; Ligand: IVC; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 5k7h.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RV5 DXC 0.01189 0.40861 None
2 1YXM ADE 0.0184 0.41665 1.2987
3 5J3Z 6FQ 0.01846 0.41283 2.5974
4 3LDW ZOL 0.01069 0.40256 2.5974
5 4WGF HX2 0.01903 0.41149 2.92683
6 4UCC ZKW 0.03276 0.4109 3.0303
7 2DSA GSH 0.006946 0.40395 3.44828
8 3ETG GWD 0.008686 0.4066 3.4632
9 1K7L 544 0.001636 0.40494 3.4632
10 2JHP GUN 0.0005132 0.50713 4.329
11 1GXS DKA 0.02605 0.40504 4.7619
12 1H0A I3P 0.02888 0.40511 5.06329
13 1SR7 MOF 0.01161 0.40099 5.19481
14 4URN NOV 0.03092 0.40194 5.33333
15 4LY9 1YY 0.01911 0.40513 5.62771
16 4LY9 S6P 0.02052 0.40288 5.62771
17 4MNS 2AX 0.01673 0.4086 6.28931
18 4MRP GSH 0.02303 0.42476 6.92641
19 4OPC PGT 0.04559 0.41362 8.65801
20 4OPC FDA 0.04295 0.41226 8.65801
21 1SZO CAX 0.03041 0.40092 8.65801
22 4ARE FLC 0.02416 0.40866 9.09091
23 4YMU ARG 0.02281 0.40564 9.09091
24 3QUZ QUV 0.02772 0.40072 9.09091
25 1M2Z BOG 0.002588 0.45393 9.52381
26 3KDU NKS 0.005541 0.43069 11.6883
27 3SP6 IL2 0.007401 0.40274 11.6883
28 4ZOM 4Q3 0.004172 0.45164 13.3333
29 5U98 1KX 0.03145 0.40226 16.1616
30 5L2J 70E 0.03997 0.4015 16.3265
31 5L2J 6UL 0.03783 0.4015 16.3265
32 3WHB DCC 0.0005426 0.46324 32.9897
Pocket No.: 2; Query (leader) PDB : 5K7H; Ligand: IVC; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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