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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 291 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 247 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 209 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: 152
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 1HE 0.874016 0.966292
7 MLC 0.874016 0.988506
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 ST9 0.835821 0.966292
25 UCC 0.835821 0.966292
26 MYA 0.835821 0.966292
27 5F9 0.835821 0.966292
28 MFK 0.835821 0.966292
29 DCC 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 1GZ 0.81203 0.977273
43 COW 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 3CP 0.785185 0.965909
59 2KQ 0.785185 0.966292
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 UOQ 0.765957 0.944444
71 NHW 0.765957 0.944444
72 NHM 0.765957 0.944444
73 4KX 0.765957 0.955556
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 0FQ 0.757143 0.965909
80 4CO 0.757143 0.955056
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 7L1 0.723881 0.977273
89 F8G 0.72 0.924731
90 COT 0.72 0.965909
91 UCA 0.716129 0.966292
92 01K 0.713333 0.965909
93 S0N 0.713287 0.94382
94 CA3 0.699346 0.965909
95 CO7 0.695035 0.988506
96 CA5 0.687898 0.923913
97 93P 0.6625 0.955056
98 COD 0.661654 0.976744
99 93M 0.652439 0.955056
100 COA PLM 0.635762 0.933333
101 PLM COA 0.635762 0.933333
102 4BN 0.633721 0.924731
103 5TW 0.633721 0.924731
104 HMG 0.633333 0.954545
105 OXT 0.622093 0.924731
106 JBT 0.606742 0.905263
107 ASP ASP ASP ILE CMC NH2 0.57485 0.922222
108 BSJ 0.573864 0.934066
109 191 0.551948 0.876289
110 PAP 0.54918 0.802326
111 RFC 0.530488 0.966292
112 SFC 0.530488 0.966292
113 ACE SER ASP ALY THR NH2 COA 0.519126 0.922222
114 PPS 0.511811 0.744681
115 0WD 0.503401 0.78022
116 A3P 0.5 0.790698
117 PTJ 0.442857 0.862069
118 A22 0.441176 0.804598
119 PUA 0.43949 0.811111
120 3AM 0.439024 0.77907
121 A2R 0.433824 0.804598
122 ATR 0.431818 0.790698
123 A2D 0.425197 0.793103
124 PAJ 0.42446 0.873563
125 3OD 0.422535 0.816092
126 AGS 0.421053 0.818182
127 SAP 0.421053 0.818182
128 NA7 0.41844 0.848837
129 NDP 0.415584 0.78022
130 ADP 0.415385 0.813953
131 APR 0.413534 0.793103
132 AR6 0.413534 0.793103
133 2A5 0.413534 0.837209
134 48N 0.413333 0.8
135 OAD 0.408451 0.816092
136 BA3 0.407692 0.793103
137 HEJ 0.406015 0.813953
138 ATP 0.406015 0.813953
139 YLB 0.405229 0.897727
140 B4P 0.40458 0.793103
141 AP5 0.40458 0.793103
142 ADQ 0.404255 0.795455
143 YLP 0.403974 0.876405
144 AQP 0.402985 0.813953
145 5FA 0.402985 0.813953
146 ME8 0.402778 0.833333
147 APU 0.402597 0.777778
148 AN2 0.401515 0.804598
149 5AL 0.40146 0.804598
150 NJP 0.401274 0.797753
151 25L 0.4 0.804598
152 DQV 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 with APoc: 101
This union binding pocket(no: 1) in the query (biounit: 5k7h.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1HBK MYR None
2 5TVI MYR None
3 3RV5 DXC None
4 4F4S EFO None
5 1YXM ADE 1.2987
6 2CIX CEJ 2.1645
7 5C1M OLC 2.4
8 4F06 PHB 2.5974
9 5J3Z 6FQ 2.5974
10 3LDW ZOL 2.5974
11 2XEM SSV 2.66667
12 4WGF HX2 2.92683
13 4UCC ZKW 3.0303
14 4OIV XX9 3.09735
15 1XMY ROL 3.26633
16 2DSA GSH 3.44828
17 1K7L 544 3.4632
18 5W7B MYR 3.4632
19 3ETG GWD 3.4632
20 2UW1 GVM 3.4632
21 5AZC PGT 3.4632
22 5CX6 CDP 3.4632
23 5MWE TCE 3.7037
24 5X5M 7YU 3.7037
25 5LX9 OLB 3.87324
26 4G86 BNT 3.8961
27 4QEK GLC 3.8961
28 4NE2 SH2 4.19162
29 6A0S NDP 4.329
30 2JHP GUN 4.329
31 4DXJ 0M9 4.329
32 3X01 AMP 4.329
33 3D9F N6C 4.329
34 3D9F FAD 4.329
35 5U97 PIT 4.329
36 1MID LAP 4.3956
37 2GWH PCI 4.7619
38 4URX FK1 4.7619
39 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.7619
40 5OSW DIU 4.7619
41 4DS8 A8S 4.7619
42 1GXS DKA 4.7619
43 1H0A I3P 5.06329
44 1SR7 MOF 5.19481
45 5M37 9SZ 5.21739
46 5M36 9SZ 5.24017
47 4URN NOV 5.33333
48 6CB2 OLC 5.62771
49 4LY9 1YY 5.62771
50 4LY9 S6P 5.62771
51 5IM3 DTP 5.62771
52 6BVM EBV 5.98802
53 6BVK EAV 5.98802
54 6BVJ EAS 5.98802
55 3TDC 0EU 6.06061
56 4NAT ADP 6.25
57 4MNS 2AX 6.28931
58 4YV5 SVR 6.55738
59 5CHR 4NC 6.56934
60 1DTL BEP 6.8323
61 4MRP GSH 6.92641
62 2Z7I 742 6.92641
63 3KMZ EQO 6.92641
64 2VWA PTY 6.93069
65 1NF8 BOG 7.72947
66 4LSJ LSJ 7.79221
67 3R9V DXC 7.79221
68 2PX8 MGT 7.79221
69 5UGW GSH 8
70 2WOR 2AN 8
71 5V3Y 5V8 8.22511
72 6CIB ADP 8.22511
73 4OPC PGT 8.65801
74 4OPC FDA 8.65801
75 3W54 RNB 8.65801
76 1SZO CAX 8.65801
77 4ARE FLC 9.09091
78 4YMU ARG 9.09091
79 3QUZ QUV 9.09091
80 1M2Z BOG 9.52381
81 2V5E SCR 9.90099
82 4NTO 1PW 10.1449
83 2BCG GER 10.3896
84 3KDU NKS 11.6883
85 3SP6 IL2 11.6883
86 5NTP 98E 12.987
87 5IXK 6EW 13.1579
88 5C9J DAO 16.1616
89 1L0I PSR 16.6667
90 4V1F BQ1 18.6047
91 6BR8 6OU 19.4805
92 6BR8 PGV 19.4805
93 2Y69 CHD 19.7674
94 5Z84 CHD 20
95 5ZCO CHD 20
96 5W97 CHD 20
97 3AQT RCO 21.2121
98 4OGQ UMQ 27.5862
99 4OGQ 1O2 27.5862
100 4OGQ 7PH 27.5862
101 3WHB DCC 32.9897
Pocket No.: 2; Query (leader) PDB : 5K7H; Ligand: IVC; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 5k7h.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2NPA MMB 0.865801
2 3P2H MTA 3.48259
3 3BLI PYR 4.329
4 3UXL CFI 4.7619
5 3VRV YSD 5.19481
6 3CQD ATP 5.62771
7 4RW3 SHV 8.65801
8 3ET1 ET1 11.6883
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