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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
Ligand no: 1; Ligand: BCA; Similar ligands found: 131
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 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 SCA 0.807407 0.966292
18 BCO 0.80597 0.966292
19 IVC 0.80597 0.977273
20 MLC 0.80597 0.966292
21 3HC 0.80597 0.977273
22 1HE 0.80597 0.945055
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 HGG 0.788321 0.966292
35 1GZ 0.788321 0.955556
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 GRA 0.776978 0.966292
42 HXC 0.776978 0.945055
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 CO8 0.765957 0.945055
53 1CZ 0.765957 0.955556
54 2KQ 0.76259 0.945055
55 COF 0.76259 0.923913
56 FCX 0.761194 0.913043
57 MFK 0.760563 0.945055
58 UCC 0.760563 0.945055
59 DCC 0.760563 0.945055
60 0FQ 0.760563 0.966292
61 ST9 0.760563 0.945055
62 5F9 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 F8G 0.746667 0.925532
70 DAK 0.746575 0.956044
71 HDC 0.744828 0.945055
72 CA6 0.744526 0.858586
73 MCD 0.744526 0.923077
74 CIC 0.741259 0.944444
75 MRR 0.739726 0.945055
76 MRS 0.739726 0.945055
77 NMX 0.73913 0.875
78 YNC 0.734694 0.955556
79 CAJ 0.733813 0.923077
80 0ET 0.731034 0.923913
81 8Z2 0.72973 0.934783
82 1CV 0.726027 0.966292
83 NHM 0.721088 0.923913
84 NHW 0.721088 0.923913
85 UOQ 0.721088 0.923913
86 CA8 0.713287 0.896907
87 CCQ 0.705479 0.924731
88 S0N 0.705479 0.944444
89 NHQ 0.697368 0.955056
90 7L1 0.690647 0.955556
91 01K 0.683871 0.944444
92 COT 0.679487 0.966292
93 CA3 0.670886 0.966292
94 UCA 0.666667 0.966667
95 CO7 0.664384 0.966292
96 CA5 0.650307 0.924731
97 93P 0.646341 0.955556
98 COD 0.642336 0.954545
99 93M 0.627219 0.955556
100 5TW 0.619318 0.925532
101 4BN 0.619318 0.925532
102 OXT 0.59887 0.925532
103 HMG 0.585987 0.933333
104 PLM COA 0.578616 0.913043
105 COA PLM 0.578616 0.913043
106 JBT 0.576087 0.90625
107 BSJ 0.569832 0.934783
108 ASP ASP ASP ILE CMC NH2 0.534483 0.902174
109 PAP 0.531746 0.784091
110 191 0.509317 0.858586
111 SFC 0.5 0.966667
112 RFC 0.5 0.966667
113 PPS 0.496183 0.729167
114 A3P 0.484127 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.47644 0.902174
116 0WD 0.470588 0.782609
117 PTJ 0.430556 0.842697
118 3AM 0.425197 0.761364
119 PUA 0.419753 0.813187
120 A22 0.41844 0.806818
121 NJP 0.417722 0.820225
122 PAJ 0.412587 0.853933
123 A2D 0.412214 0.795455
124 YAP 0.412162 0.820225
125 3OD 0.410959 0.797753
126 SAP 0.408759 0.8
127 AGS 0.408759 0.8
128 ATR 0.408759 0.772727
129 ADP 0.402985 0.795455
130 ADQ 0.402778 0.797753
131 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 with APoc: 208
This union binding pocket(no: 1) in the query (biounit: 1jxz.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3N26 ARG None
2 5F6U 5VK None
3 1P0Z FLC None
4 5UI2 SUC None
5 3K1X DBX None
6 1CEB AMH None
7 4L9Z OXL 0.743494
8 1YKJ PHB 0.743494
9 1ZX5 LFR 1.11524
10 5XLS URA 1.48699
11 4PTN GXV 1.48699
12 4OSP 2V4 1.52091
13 2BQP GLC 1.7094
14 3COB ADP 1.85874
15 1GOJ ADP 1.85874
16 4A05 CBI 1.85874
17 2AWN ADP 1.85874
18 2IZ1 ATR 1.85874
19 5X20 AOT 1.85874
20 4UHF BUA 1.85874
21 3DAK ANP 1.85874
22 5AVF TAU 1.94553
23 5E62 Z3Q GAL 5N6 2.01342
24 3ZH4 FLC 2.23048
25 2P4S DIH 2.23048
26 3E7W AMP 2.23048
27 1YQT ADP 2.23048
28 1EU1 GLC 2.23048
29 4I94 ANP 2.23048
30 5YV5 ADP 2.23048
31 4P87 4NP 2.23048
32 5KQA GSH 2.27273
33 6AZQ C5J 2.29008
34 2P3V SRT 2.34375
35 6FTB M0E 2.38095
36 2D2F ADP 2.4
37 6EOM ALA LYS 2.60223
38 1U1J MET 2.60223
39 2VVG ADP 2.60223
40 2HY0 306 2.60223
41 3GGF GVD 2.60223
42 2X2M X2M 2.60223
43 4AU8 Z3R 2.60223
44 5AX9 4KT 2.60223
45 4W6Z 8ID 2.60223
46 4C2G ALA ALA ALA ALA 2.60223
47 1F9V ADP 2.60223
48 2PZI AXX 2.60223
49 2NCD ADP 2.60223
50 3T4L ZEA 2.60223
51 5LPB ADP 2.60223
52 5TED SKM 2.65487
53 1JJ7 ADP 2.69231
54 4P86 5GP 2.73224
55 6F3G CJN 2.97398
56 3HYW DCQ 2.97398
57 1CM8 ANP 2.97398
58 4RDL FUC GAL NDG FUC 2.97398
59 3ITJ CIT 2.97398
60 1V6A TRE 2.97398
61 6A20 ADP 3.34572
62 4UCI ADN 3.34572
63 4JGT PYR 3.34572
64 6GIN IR2 3.34572
65 4F9C 0SX 3.34572
66 4FRZ ADP 3.34572
67 2OFW ADX 3.36538
68 3HCH RSM 3.42466
69 5YRM BGC GLC 3.52113
70 3MMH SME 3.59281
71 4OOP DUP 3.61446
72 3QH2 3NM 3.61991
73 4U00 ADP 3.68852
74 3H4S ADP 3.7037
75 1O9U ADZ 3.71747
76 3FXU TSU 3.71747
77 4Y4V DAL 3.71747
78 1A8U BEZ 3.71747
79 4YMJ 4EJ 3.71747
80 1TZJ A3B 3.71747
81 5OC1 ANN 3.71747
82 5KZD RCJ 3.71747
83 1D4D SIN 3.71747
84 1X9I G6Q 3.71747
85 5IDM ANP 3.91061
86 5Y5Q DUT 4.02299
87 1RQH PYR 4.08922
88 1OFL NGK GCD 4.08922
89 2YKX AKG 4.08922
90 3CV2 OXL 4.08922
91 5MB4 NAG 4.08922
92 1W2D ADP 4.15094
93 1VKF CIT 4.25532
94 3CYQ AMU 4.34783
95 1ON3 MCA 4.46097
96 1TZD ADP 4.46097
97 4XH0 ADP 4.46097
98 4KBA 1QM 4.46097
99 1LVW TYD 4.46097
100 5KXQ GDP 4.46097
101 4I9A NCN 4.51389
102 1WHT BZS 4.57516
103 4JLS 3ZE 4.60526
104 2V7O DRN 4.83271
105 1GPM AMP 4.83271
106 2JK0 ASP 4.83271
107 4EWN 0VR 5.13834
108 3M2W L8I 5.20446
109 2JBM SRT 5.20446
110 1F74 NAY 5.20446
111 3BP1 GUN 5.20446
112 5H4S RAM 5.20446
113 2DVZ GLU 5.20446
114 4WNP 3RJ 5.20446
115 5D85 FLC 5.20446
116 4CS9 AMP 5.29101
117 2NV2 GLN 5.39216
118 3H9R TAK 5.50459
119 4M3P HCS 5.57621
120 2VZ6 FEF 5.57621
121 2XT3 ADP 5.57621
122 2F2U M77 5.57621
123 2E2P ADP 5.57621
124 2Z49 AMG 5.57621
125 2Z48 A2G 5.57621
126 5X2N ALA 5.57621
127 3TXO 07U 5.57621
128 1GXS DKA 5.6962
129 4GAH 0ET 5.74163
130 4LI4 AMP 5.88235
131 2WEL K88 5.94796
132 2VN9 GVD 5.94796
133 3PPQ CHT 5.94796
134 1VJ7 GPX 5.94796
135 3LRE ADP 5.94796
136 3VPD CIT 5.94796
137 3P48 DUP 6.12245
138 1Q5H DUD 6.12245
139 2VCN ISZ 6.13027
140 4JX1 CAH 6.19469
141 4DC2 ADE 6.3197
142 5HVJ ANP 6.3197
143 2X1L MET 6.3197
144 5D63 FUC GLA GLA 6.3197
145 2VAR AMP 6.3197
146 5B0I BOG 6.3197
147 1Q8Y ADE 6.3197
148 2CBZ ATP 6.32911
149 6E8I PTR 6.50888
150 1NBU PH2 6.72269
151 1I1Q TRP 6.77083
152 1A8S PPI 7.0632
153 2WE0 UMP 7.0632
154 1W8S FBP 7.22433
155 2QLU ADE 7.43494
156 3U7Q HCA 7.43494
157 6G33 5ID 7.43494
158 6F5U CQN 7.43494
159 6CZY PMP 7.43494
160 1LES GLC FRU 7.69231
161 5HWV MBN 7.69231
162 4XFR CIT 7.72834
163 5ODQ 9SB 7.80669
164 4R78 AMP 7.80669
165 1USI PHE 7.80669
166 4WES HCA 7.80669
167 3PNQ 2HA 8.55019
168 2EFX NFA 8.55019
169 2ZL4 ALA ALA ALA ALA 8.67347
170 5FXD H7Y 8.92193
171 2PUL ACP 8.92193
172 3KP6 SAL 9.27152
173 1JPA ANP 9.29368
174 3EXS 5RP 9.50226
175 2IYF UDP 9.66543
176 5MJA 7O3 9.66543
177 4E03 ADP 9.70874
178 3UXM 0DN 9.95261
179 4JN6 OXL 10.0372
180 2G77 AF3 10.101
181 5M45 AMP 10.119
182 3KIF GDL 10.3774
183 4JZ8 CIT 10.4089
184 1SQL GUN 10.9589
185 4CFU 2WC 11.0687
186 3RF4 FUN 11.2069
187 1XVB BHL 11.5242
188 1XVB 3BR 11.5242
189 1OFS SUC 12.5
190 5KY4 GDP 12.5
191 3DRW AMP 13.3829
192 4YSX E23 14.1264
193 2IF8 ADP 14.8699
194 4ZDC CO8 28.9963
195 2NP9 YE1 33.0855
196 4QIJ 1HA 35.6877
197 5DUF G7A 37.2624
198 4IZC 1GZ 37.9182
199 1WDK N8E 39.0335
200 4I42 1HA 40.1487
201 5JBX COA 40.2299
202 1SG4 CO8 41.9231
203 2VSU ACO 42.0074
204 2VSS ACO 42.0074
205 4I4Z 2NE 42.7509
206 4B3J COA 43.4944
207 1DUB CAA 47.5096
208 5ZAI COA 47.8764
209 4UX9 ANP 50
Pocket No.: 2; Query (leader) PDB : 1JXZ; Ligand: BCA; Similar sites found with APoc: 37
This union binding pocket(no: 2) in the query (biounit: 1jxz.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z21 OXM 0.743494
2 3ORQ ADP 1.11524
3 1ZGS XMM 1.85874
4 1T3D CYS 1.85874
5 4D52 GXL 1.85874
6 4GLW 0XT 1.85874
7 4C2C ALA ALA ALA 2.60223
8 5NCB JZ3 2.60223
9 3PA8 621 3.14961
10 4AF5 CIT 3.15789
11 5TCI MLI 3.34572
12 3BMO AX4 3.34572
13 6EK3 OUL 3.61991
14 1KJ1 MAN 3.66972
15 5TQZ GLC 4
16 1VBO MAN MAN MAN 4.02685
17 1W6F ISZ 4.08922
18 1L7N ALF 4.2654
19 5YJS SAL 4.46097
20 4L8F MTX 4.46097
21 2FMD MAN MAN 4.58333
22 2Q8M AMP 4.83271
23 1Q8P MAN MMA 5.15873
24 2GMM MAN MAN 5.15873
25 2AUY NAG MAN MMA 5.15873
26 2F6U CIT 5.98291
27 4JEJ 1GP 6.96721
28 4FK7 P34 6.9869
29 3UNG ADP 7.0632
30 5M0T AKG 7.0632
31 5UZ8 GSH 7.80669
32 4GKV NAD 8.17844
33 5UPK ANP 8.33333
34 3H0L ADP 8.55019
35 2DUA OXL 9.29368
36 2AK3 AMP 10.6195
37 5M06 ADP 18.2156
Pocket No.: 3; Query (leader) PDB : 1JXZ; Ligand: BCA; Similar sites found with APoc: 40
This union binding pocket(no: 3) in the query (biounit: 1jxz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5OCQ CIT 1.85874
3 2EB5 OXL 2.24719
4 5XH2 NPO 2.29008
5 3UYW TAU 2.80374
6 1O9W NAG 2.82486
7 2AL2 PEP 2.97398
8 5CQG 55C 2.97398
9 2R4J FAD 2.97398
10 2R4J 13P 2.97398
11 3EF0 ALF 2.97398
12 3K56 IS3 3.00752
13 1Y7P RIP 3.13901
14 2G2Y MLI 3.34572
15 6G5Q EMZ 3.34572
16 1PVN MZP 3.34572
17 2RGH FAD 3.34572
18 1LLU NAD 3.34572
19 4BQS ADP 3.40909
20 4N2R AHR 3.71747
21 2VNO GAL GAL FUC 3.88889
22 2RGO FAD 4.08922
23 5YRJ BGC GLC 4.22535
24 4K6B GLU 4.34783
25 4ZTD ALA GLY ALA GLY ALA 4.34783
26 5W3Y ACO 4.46097
27 5OKT 9XK 4.46097
28 4V15 PLP 4.46097
29 5T63 ALA ALA ALA ALA 5.94796
30 2WT9 NIO 7.65957
31 2FVK DUC 8.17844
32 5A1S FLC 8.92193
33 3MDV CL6 8.92193
34 1CM0 COA 8.92857
35 5YW5 ADE 10.0559
36 4B4U NAP 10.4089
37 2D3N GLC GLC GLC 11.8959
38 5LXT GTP 12.5874
39 1NME 159 13.0435
40 3LQV ADE 15.3846
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