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 ( PRODUCT) 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 ( PRODUCT) 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
Ligand no: 1; Ligand: BCA; Similar ligands found: 129
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 CAO 0.828125 0.934066
7 COS 0.828125 0.944444
8 4CO 0.824818 0.977528
9 OXK 0.824427 0.966292
10 1VU 0.818182 0.955556
11 CO6 0.818182 0.966292
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 SCA 0.807407 0.966292
18 BCO 0.80597 0.966292
19 1HE 0.80597 0.945055
20 MLC 0.80597 0.966292
21 IVC 0.80597 0.977273
22 3HC 0.80597 0.977273
23 FYN 0.80303 0.965909
24 MCA 0.8 0.955556
25 CAA 0.8 0.977273
26 COO 0.8 0.966292
27 COK 0.796992 0.944444
28 MC4 0.794118 0.914894
29 SCO 0.793893 0.94382
30 CMC 0.791045 0.944444
31 0T1 0.790698 0.94382
32 COA 0.790698 0.965909
33 DCA 0.789062 0.922222
34 1GZ 0.788321 0.955556
35 HGG 0.788321 0.966292
36 IRC 0.788321 0.977273
37 30N 0.78626 0.885417
38 FAQ 0.782609 0.988636
39 4KX 0.78169 0.956044
40 A1S 0.779412 0.944444
41 HXC 0.776978 0.945055
42 GRA 0.776978 0.966292
43 3CP 0.775362 0.944444
44 ETB 0.775194 0.89011
45 FAM 0.774436 0.923077
46 YE1 0.773723 0.977273
47 AMX 0.772727 0.954545
48 TGC 0.771429 0.955556
49 2CP 0.768116 0.934066
50 01A 0.767606 0.924731
51 CMX 0.766917 0.94382
52 1CZ 0.765957 0.955556
53 CO8 0.765957 0.945055
54 COF 0.76259 0.923913
55 2KQ 0.76259 0.945055
56 FCX 0.761194 0.913043
57 DCC 0.760563 0.945055
58 ST9 0.760563 0.945055
59 UCC 0.760563 0.945055
60 5F9 0.760563 0.945055
61 0FQ 0.760563 0.966292
62 MFK 0.760563 0.945055
63 MYA 0.760563 0.945055
64 SCD 0.759124 0.94382
65 1HA 0.756757 0.988764
66 HAX 0.755556 0.923077
67 HFQ 0.751724 0.966667
68 CS8 0.75 0.934783
69 DAK 0.746575 0.956044
70 HDC 0.744828 0.945055
71 MCD 0.744526 0.923077
72 CA6 0.744526 0.858586
73 CIC 0.741259 0.944444
74 MRS 0.739726 0.945055
75 MRR 0.739726 0.945055
76 NMX 0.73913 0.875
77 YNC 0.734694 0.955556
78 CAJ 0.733813 0.923077
79 0ET 0.731034 0.923913
80 8Z2 0.72973 0.934783
81 1CV 0.726027 0.966292
82 NHW 0.721088 0.923913
83 UOQ 0.721088 0.923913
84 NHM 0.721088 0.923913
85 CA8 0.713287 0.896907
86 S0N 0.705479 0.944444
87 CCQ 0.705479 0.924731
88 NHQ 0.697368 0.955056
89 01K 0.683871 0.944444
90 COT 0.679487 0.966292
91 CA3 0.670886 0.966292
92 UCA 0.666667 0.966667
93 CO7 0.664384 0.966292
94 CA5 0.650307 0.924731
95 93P 0.646341 0.955556
96 COD 0.642336 0.954545
97 93M 0.627219 0.955556
98 5TW 0.619318 0.925532
99 4BN 0.619318 0.925532
100 OXT 0.59887 0.925532
101 HMG 0.585987 0.933333
102 COA MYR 0.578616 0.913043
103 COA PLM 0.578616 0.913043
104 PLM COA 0.578616 0.913043
105 JBT 0.576087 0.90625
106 BSJ 0.569832 0.934783
107 PAP 0.531746 0.784091
108 191 0.509317 0.858586
109 SFC 0.5 0.966667
110 RFC 0.5 0.966667
111 PPS 0.496183 0.729167
112 A3P 0.484127 0.772727
113 ACE SER ASP ALY THR NH2 COA 0.471795 0.902174
114 0WD 0.470588 0.782609
115 PTJ 0.430556 0.842697
116 3AM 0.425197 0.761364
117 PUA 0.419753 0.813187
118 A22 0.41844 0.806818
119 NJP 0.417722 0.820225
120 PAJ 0.412587 0.853933
121 A2D 0.412214 0.795455
122 YAP 0.412162 0.820225
123 3OD 0.410959 0.797753
124 AGS 0.408759 0.8
125 SAP 0.408759 0.8
126 ATR 0.408759 0.772727
127 ADP 0.402985 0.795455
128 ADQ 0.402778 0.797753
129 A2R 0.401408 0.786517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JXZ; Ligand: BCA; Similar sites found: 114
This union binding pocket(no: 1) in the query (biounit: 1jxz.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3N26 ARG 0.01629 0.41385 None
2 5F6U 5VK 0.02616 0.40778 None
3 1P0Z FLC 0.03314 0.40616 None
4 1ZX5 LFR 0.003606 0.47517 1.11524
5 4PTN GXV 0.04477 0.40023 1.48699
6 4OSP 2V4 0.01624 0.4224 1.52091
7 2BQP GLC 0.03095 0.40802 1.7094
8 1GOJ ADP 0.00971 0.42933 1.85874
9 2AWN ADP 0.01456 0.40919 1.85874
10 5XVK 8GC 0.03204 0.40821 1.85874
11 5X20 AOT 0.03375 0.4043 1.85874
12 4UHF BUA 0.0159 0.40343 1.85874
13 5AVF TAU 0.003256 0.45396 1.94553
14 3ZH4 FLC 0.02588 0.42032 2.23048
15 3E7W AMP 0.01453 0.40875 2.23048
16 1EU1 GLC 0.01754 0.4071 2.23048
17 4I94 ANP 0.01671 0.40583 2.23048
18 4P87 4NP 0.03943 0.40186 2.23048
19 5KQA GSH 0.04329 0.40019 2.27273
20 2P3V SRT 0.02047 0.41923 2.34375
21 2D2F ADP 0.02149 0.41442 2.4
22 1U1J MET 0.01279 0.42771 2.60223
23 2HY0 306 0.01407 0.41313 2.60223
24 3GGF GVD 0.01222 0.41237 2.60223
25 4AU8 Z3R 0.0239 0.40544 2.60223
26 4N9Z V3L 0.03591 0.40538 2.60223
27 5AX9 4KT 0.01544 0.40404 2.60223
28 4W6Z 8ID 0.005942 0.40291 2.60223
29 2PZI AXX 0.02515 0.40069 2.60223
30 2NCD ADP 0.04258 0.40045 2.60223
31 5LPB ADP 0.03013 0.40034 2.60223
32 1JJ7 ADP 0.02492 0.4072 2.69231
33 1CM8 ANP 0.01479 0.40492 2.97398
34 4RDL FUC GAL NDG FUC 0.03798 0.40376 2.97398
35 3ITJ CIT 0.02044 0.40367 2.97398
36 4UCI ADN 0.02647 0.4151 3.34572
37 4JGT PYR 0.02781 0.40744 3.34572
38 4F9C 0SX 0.01554 0.4039 3.34572
39 3HCH RSM 0.03324 0.40462 3.42466
40 3QH2 3NM 0.005119 0.44891 3.61991
41 4U00 ADP 0.03228 0.40299 3.68852
42 1O9U ADZ 0.004788 0.43929 3.71747
43 1A8U BEZ 0.01705 0.42388 3.71747
44 4YMJ 4EJ 0.01975 0.41953 3.71747
45 1TZJ A3B 0.02504 0.4117 3.71747
46 1D4D SIN 0.03281 0.40614 3.71747
47 5IDM ANP 0.01228 0.40533 3.91061
48 1OFL NGK GCD 0.0112 0.43677 4.08922
49 3CV2 OXL 0.02072 0.41191 4.08922
50 1W2D ADP 0.01081 0.42282 4.15094
51 3CYQ AMU 0.03031 0.40874 4.34783
52 1ON3 MCA 0.0001811 0.45875 4.46097
53 1TZD ADP 0.004647 0.44998 4.46097
54 4XH0 ADP 0.02203 0.41775 4.46097
55 4KBA 1QM 0.01735 0.41654 4.46097
56 1WHT BZS 0.02808 0.41048 4.57516
57 2V7O DRN 0.01282 0.42332 4.83271
58 4EWN 0VR 0.008399 0.41645 5.13834
59 2JBM SRT 0.0129 0.42549 5.20446
60 3M2W L8I 0.01004 0.42034 5.20446
61 3BP1 GUN 0.03354 0.41289 5.20446
62 2DVZ GLU 0.02291 0.40637 5.20446
63 4WNP 3RJ 0.01494 0.4047 5.20446
64 3H9R TAK 0.02759 0.40609 5.50459
65 2VZ6 FEF 0.007214 0.42738 5.57621
66 2XT3 ADP 0.01389 0.42591 5.57621
67 2F2U M77 0.01913 0.41033 5.57621
68 2Z49 AMG 0.009697 0.40832 5.57621
69 2Z48 A2G 0.02886 0.40537 5.57621
70 3TXO 07U 0.02167 0.4004 5.57621
71 1GXS DKA 0.0219 0.41729 5.6962
72 4LI4 AMP 0.03334 0.4018 5.88235
73 2WEL K88 0.006873 0.44412 5.94796
74 2VN9 GVD 0.008878 0.43155 5.94796
75 1VJ7 GPX 0.02048 0.41127 5.94796
76 3LRE ADP 0.02135 0.40981 5.94796
77 3VPD CIT 0.0334 0.40309 5.94796
78 3P48 DUP 0.006084 0.43101 6.12245
79 5HVJ ANP 0.02683 0.40891 6.3197
80 2X1L MET 0.03104 0.40809 6.3197
81 1Q8Y ADE 0.03538 0.40046 6.3197
82 2CBZ ATP 0.01238 0.42178 6.32911
83 1I1Q TRP 0.02325 0.40995 6.77083
84 1A8S PPI 0.003017 0.46177 7.0632
85 2WE0 UMP 0.02956 0.40076 7.0632
86 2QLU ADE 0.006954 0.44155 7.43494
87 5X8I SQZ 0.01253 0.41186 7.43494
88 1LES GLC FRU 0.01594 0.42359 7.69231
89 4XFR CIT 0.04192 0.40095 7.72834
90 4R78 AMP 0.01155 0.42565 7.80669
91 4WES HCA 0.03071 0.4143 7.80669
92 3PNQ 2HA 0.01129 0.41917 8.55019
93 2ZL4 ALA ALA ALA ALA 0.02775 0.41003 8.67347
94 3EXS 5RP 0.01839 0.4112 9.50226
95 2IYF UDP 0.02485 0.40845 9.66543
96 5MJA 7O3 0.02123 0.40083 9.66543
97 4E03 ADP 0.03159 0.40303 9.70874
98 3UXM 0DN 0.01909 0.41867 9.95261
99 4JN6 OXL 0.032 0.40057 10.0372
100 2G77 AF3 0.02196 0.41676 10.101
101 4CFU 2WC 0.01568 0.41082 11.0687
102 1XVB 3BR 0.03059 0.4 11.5242
103 5KY4 GDP 0.0182 0.41142 12.5
104 4YSX E23 0.04102 0.40094 14.1264
105 2IF8 ADP 0.006352 0.44397 14.8699
106 2NP9 YE1 0.00001556 0.46727 33.0855
107 4QIJ 1HA 0.0000003625 0.61703 35.6877
108 4IZC 1GZ 0.0000002653 0.52975 37.9182
109 4I42 1HA 0.0000002989 0.60505 40.1487
110 5JBX COA 0.00000003715 0.64934 40.2299
111 1SG4 CO8 0.00002333 0.48995 41.9231
112 2VSU ACO 0.00000007207 0.64461 42.0074
113 2VSS ACO 0.000000126 0.51653 42.0074
114 4I4Z 2NE 0.00000005889 0.57645 42.7509
Pocket No.: 2; Query (leader) PDB : 1JXZ; Ligand: BCA; 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: 1jxz.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JXZ; Ligand: BCA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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