Receptor
PDB id Resolution Class Description Source Keywords
1jxz 1.9 Å EC: 3.8.1.6 STRUCTURE OF THE H90Q MUTANT OF 4-CHLOROBENZOYL-COENZYME A DEHALOGENASE COMPLEXED WITH 4-HYDROXYBENZOYL-COENZYME A (PR PSEUDOMONAS SP. CBS3 DEHALOGENASE COENZYME-A HYDROLASE
Ref.: HISTIDINE 90 FUNCTION IN 4-CHLOROBENZOYL-COENZYME A DEHALOGENASE CATALYSIS BIOCHEMISTRY V. 40 13474 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BCA A:271;
B:272;
C:271;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
887.64 C28 H40 N7 O18 P3 S CC(C)...
CA A:270;
B:270;
C:270;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
PO4 B:271;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JXZ 1.9 Å EC: 3.8.1.6 STRUCTURE OF THE H90Q MUTANT OF 4-CHLOROBENZOYL-COENZYME A DEHALOGENASE COMPLEXED WITH 4-HYDROXYBENZOYL-COENZYME A (PR PSEUDOMONAS SP. CBS3 DEHALOGENASE COENZYME-A HYDROLASE
Ref.: HISTIDINE 90 FUNCTION IN 4-CHLOROBENZOYL-COENZYME A DEHALOGENASE CATALYSIS BIOCHEMISTRY V. 40 13474 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1JXZ - BCA C28 H40 N7 O18 P3 S CC(C)(CO[P....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1JXZ - BCA C28 H40 N7 O18 P3 S CC(C)(CO[P....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1JXZ - BCA C28 H40 N7 O18 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BCA; Similar ligands found: 155
No: Ligand ECFP6 Tc MDL keys Tc
1 BCA 1 1
2 BYC 0.884615 0.988636
3 ACO 0.84375 0.955556
4 3KK 0.830769 0.966292
5 COW 0.828358 0.977528
6 COS 0.828125 0.944444
7 CAO 0.828125 0.934066
8 4CO 0.824818 0.977528
9 OXK 0.824427 0.966292
10 CO6 0.818182 0.966292
11 1VU 0.818182 0.955556
12 2NE 0.817518 0.988764
13 WCA 0.81295 0.988764
14 2MC 0.81203 0.924731
15 SOP 0.810606 0.944444
16 4CA 0.808824 0.977528
17 J5H 0.808511 0.988636
18 SCA 0.807407 0.966292
19 MLC 0.80597 0.966292
20 3HC 0.80597 0.977273
21 BCO 0.80597 0.966292
22 1HE 0.80597 0.945055
23 IVC 0.80597 0.977273
24 FYN 0.80303 0.965909
25 MCA 0.8 0.955556
26 CAA 0.8 0.977273
27 COO 0.8 0.966292
28 COK 0.796992 0.944444
29 YXS 0.794118 0.877551
30 MC4 0.794118 0.914894
31 YXR 0.794118 0.877551
32 SCO 0.793893 0.94382
33 CMC 0.791045 0.944444
34 COA 0.790698 0.965909
35 0T1 0.790698 0.94382
36 DCA 0.789062 0.922222
37 KFV 0.788321 0.886598
38 1GZ 0.788321 0.955556
39 HGG 0.788321 0.966292
40 IRC 0.788321 0.977273
41 30N 0.78626 0.885417
42 FAQ 0.782609 0.988636
43 4KX 0.78169 0.956044
44 A1S 0.779412 0.944444
45 HXC 0.776978 0.945055
46 GRA 0.776978 0.966292
47 3CP 0.775362 0.944444
48 ETB 0.775194 0.89011
49 FAM 0.774436 0.923077
50 YE1 0.773723 0.977273
51 AMX 0.772727 0.954545
52 TGC 0.771429 0.955556
53 2CP 0.768116 0.934066
54 01A 0.767606 0.924731
55 CMX 0.766917 0.94382
56 1CZ 0.765957 0.955556
57 CO8 0.765957 0.945055
58 2KQ 0.76259 0.945055
59 COF 0.76259 0.923913
60 FCX 0.761194 0.913043
61 ST9 0.760563 0.945055
62 MYA 0.760563 0.945055
63 MFK 0.760563 0.945055
64 5F9 0.760563 0.945055
65 DCC 0.760563 0.945055
66 UCC 0.760563 0.945055
67 0FQ 0.760563 0.966292
68 SCD 0.759124 0.94382
69 KGP 0.757353 0.877551
70 YZS 0.757353 0.877551
71 1HA 0.756757 0.988764
72 HAX 0.755556 0.923077
73 HFQ 0.751724 0.966667
74 CS8 0.75 0.934783
75 F8G 0.746667 0.925532
76 DAK 0.746575 0.956044
77 HDC 0.744828 0.945055
78 MCD 0.744526 0.923077
79 CA6 0.744526 0.858586
80 CIC 0.741259 0.944444
81 KGJ 0.741007 0.865979
82 MRR 0.739726 0.945055
83 MRS 0.739726 0.945055
84 NMX 0.73913 0.875
85 YNC 0.734694 0.955556
86 CAJ 0.733813 0.923077
87 0ET 0.731034 0.923913
88 8Z2 0.72973 0.934783
89 1CV 0.726027 0.966292
90 SO5 0.723404 0.868687
91 LCV 0.723404 0.868687
92 UOQ 0.721088 0.923913
93 NHW 0.721088 0.923913
94 NHM 0.721088 0.923913
95 CA8 0.713287 0.896907
96 KGA 0.713287 0.857143
97 S0N 0.705479 0.944444
98 CCQ 0.705479 0.924731
99 NHQ 0.697368 0.955056
100 7L1 0.690647 0.955556
101 01K 0.683871 0.944444
102 COT 0.679487 0.966292
103 CA3 0.670886 0.966292
104 UCA 0.666667 0.966667
105 CO7 0.664384 0.966292
106 RMW 0.660494 0.966667
107 CA5 0.650307 0.924731
108 93P 0.646341 0.955556
109 COD 0.642336 0.954545
110 N9V 0.627451 0.913043
111 93M 0.627219 0.955556
112 5TW 0.619318 0.925532
113 4BN 0.619318 0.925532
114 BUA COA 0.609272 0.933333
115 OXT 0.59887 0.925532
116 6NA COA 0.589744 0.913043
117 COA FLC 0.589041 0.932584
118 HMG 0.585987 0.933333
119 DAO COA 0.578616 0.913043
120 X90 COA 0.578616 0.913043
121 PLM COA 0.578616 0.913043
122 MYR COA 0.578616 0.913043
123 DKA COA 0.578616 0.913043
124 DCR COA 0.578616 0.913043
125 EO3 COA 0.578616 0.913043
126 JBT 0.576087 0.90625
127 BSJ 0.569832 0.934783
128 ASP ASP ASP ILE NH2 CMC 0.534483 0.902174
129 PAP 0.531746 0.784091
130 SFC 0.5 0.966667
131 RFC 0.5 0.966667
132 PPS 0.496183 0.729167
133 A3P 0.484127 0.772727
134 ACE SER ASP ALY THR NH2 COA 0.47644 0.902174
135 MET VAL ASN ALA CMC 0.473684 0.902174
136 0WD 0.470588 0.782609
137 5AD NJS 0.453039 0.924731
138 ACE MET LEU GLY PRO NH2 COA 0.44335 0.902174
139 PTJ 0.430556 0.842697
140 3AM 0.425197 0.761364
141 PUA 0.419753 0.813187
142 A22 0.41844 0.806818
143 9BG 0.417722 0.782609
144 NJP 0.417722 0.820225
145 PAJ 0.412587 0.853933
146 A2D 0.412214 0.795455
147 HQG 0.411348 0.786517
148 3OD 0.410959 0.797753
149 UBG 0.410112 0.836957
150 ATR 0.408759 0.772727
151 AGS 0.408759 0.8
152 ADP 0.402985 0.795455
153 ADQ 0.402778 0.797753
154 A2R 0.401408 0.786517
155 8LE 0.4 0.820225
Similar Ligands (3D)
Ligand no: 1; Ligand: BCA; 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 : 1JXZ; Ligand: BCA; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1jxz.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2VSU ACO 42.0074
Pocket No.: 2; Query (leader) PDB : 1JXZ; Ligand: BCA; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 1jxz.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2VSU ACO 42.0074
2 2VSU ACO 42.0074
Pocket No.: 3; Query (leader) PDB : 1JXZ; Ligand: BCA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1jxz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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