Receptor
PDB id Resolution Class Description Source Keywords
4WGF 2.34 Å EC: 3.-.-.- YCAC FROM PSEUDOMONAS AERUGINOSA WITH HEXANE-2,5-DIOL AND CO ACRYLAMIDE PSEUDOMONAS AERUGINOSA CO-PURIFIED HYDROLASE PARALLEL BETA-SHEET CONTAMINANT.
Ref.: CRYSTAL STRUCTURE OF A HIDDEN PROTEIN, YCAC, A PUTA CYSTEINE HYDROLASE FROM PSEUDOMONAS AERUGINOSA, WIT WITHOUT AN ACRYLAMIDE ADDUCT. INT J MOL SCI V. 16 15971 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HX2 A:305;
C:302;
B:302;
G:302;
F:302;
D:302;
H:302;
A:302;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@H...
CL F:303;
C:303;
D:303;
H:303;
A:303;
E:302;
B:303;
G:303;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
SO4 G:304;
F:304;
D:304;
E:303;
F:305;
H:304;
B:304;
C:304;
A:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ROP E:301;
H:301;
G:301;
B:301;
A:301;
D:301;
C:301;
F:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
73.094 C3 H7 N O CCC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WGF 2.34 Å EC: 3.-.-.- YCAC FROM PSEUDOMONAS AERUGINOSA WITH HEXANE-2,5-DIOL AND CO ACRYLAMIDE PSEUDOMONAS AERUGINOSA CO-PURIFIED HYDROLASE PARALLEL BETA-SHEET CONTAMINANT.
Ref.: CRYSTAL STRUCTURE OF A HIDDEN PROTEIN, YCAC, A PUTA CYSTEINE HYDROLASE FROM PSEUDOMONAS AERUGINOSA, WIT WITHOUT AN ACRYLAMIDE ADDUCT. INT J MOL SCI V. 16 15971 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 4WGF - HX2 C6 H14 O2 C[C@H](CC[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 4WGF - HX2 C6 H14 O2 C[C@H](CC[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 4WGF - HX2 C6 H14 O2 C[C@H](CC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HX2; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HX2 1 1
2 BU2 0.6 0.7
3 SBT 0.5 0.625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WGF; Ligand: HX2; Similar sites found: 167
This union binding pocket(no: 1) in the query (biounit: 4wgf.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZKJ ADP 0.01396 0.43873 None
2 4POJ 2VP 0.01558 0.42369 None
3 3BEJ MUF 0.01184 0.41995 None
4 1FBY REA 0.01369 0.41851 None
5 4M8E 29V 0.01896 0.4178 None
6 2CNT COA 0.04492 0.40574 None
7 2WG9 OCA 0.01149 0.40573 None
8 3RUU 37G 0.028 0.40287 None
9 4OAR 2S0 0.009482 0.42909 0.97561
10 2JG1 ANP 0.01427 0.40593 0.97561
11 3R5Y F42 0.01797 0.42168 1.36054
12 3DLG GWE 0.04253 0.42847 1.46341
13 3H4L ANP 0.01209 0.42911 1.95122
14 5B4B LP5 0.03128 0.40985 1.95122
15 4R5M NAP 0.04011 0.40027 1.95122
16 3OZV FAD 0.01684 0.43769 2.43902
17 1KIJ NOV 0.01174 0.41828 2.43902
18 5U3B 7TD 0.03048 0.41727 2.43902
19 3LDW ZOL 0.03872 0.40224 2.43902
20 1TL2 NDG 0.01233 0.40177 2.43902
21 1ATL 0QI 0.04464 0.40126 2.47525
22 4BIX ADP 0.001005 0.45696 2.92683
23 3P3G 3P3 0.006577 0.44043 2.92683
24 3P3G UKW 0.006577 0.44043 2.92683
25 1MO9 FAD 0.03527 0.43648 2.92683
26 1MO9 KPC 0.03631 0.43616 2.92683
27 2WPF WPF 0.03963 0.43584 2.92683
28 2WPF FAD 0.03907 0.43584 2.92683
29 5L7G 6QE 0.005754 0.43271 2.92683
30 5K7H IVC 0.01903 0.41149 2.92683
31 3T58 FAD 0.02334 0.41063 2.92683
32 1M7G ADP 0.03793 0.40822 2.92683
33 3KCC CMP 0.01221 0.40797 2.92683
34 1M7G ADX 0.04545 0.4063 2.92683
35 4GFD 0YB 0.02304 0.40064 2.92683
36 4KOT CE3 0.01615 0.4318 3.08642
37 3WHB DCC 0.01938 0.43469 3.09278
38 4QXR 1YE 0.0388 0.40954 3.19149
39 2WTX UDP 0.004551 0.45691 3.41463
40 3G9E RO7 0.00486 0.44897 3.41463
41 3FUR Z12 0.01297 0.43947 3.41463
42 2WTX VDO 0.008455 0.43763 3.41463
43 5TWO 7MV 0.004871 0.43559 3.41463
44 3ET3 ET1 0.006908 0.4259 3.41463
45 3B1M KRC 0.009633 0.42163 3.41463
46 2HFP NSI 0.01814 0.42156 3.41463
47 2ZYI STE 0.0158 0.41406 3.41463
48 1FM9 570 0.02251 0.41332 3.41463
49 2PI8 NAG NAG NAG NAG NAG NAG 0.02283 0.41114 3.41463
50 2PRG BRL 0.01119 0.41079 3.41463
51 3BF1 PAU 0.01552 0.40843 3.41463
52 3GWN FAD 0.01603 0.41851 3.50877
53 2QZT PLM 0.02128 0.40713 3.6036
54 4DR9 BB2 0.01486 0.40305 3.64583
55 5AEW BNL 0.007795 0.41251 3.7234
56 2X5W K2B 0.008644 0.44069 3.90244
57 3FAL REA 0.008022 0.42067 3.90244
58 3FAL LO2 0.02647 0.40708 3.90244
59 1X1Z BMP 0.04556 0.40581 3.90244
60 3ZCN ATP 0.01851 0.40397 3.90244
61 1DB1 VDX 0.03017 0.40261 3.90244
62 4GV4 MEJ 0.02185 0.40216 3.90244
63 3JUQ AJD 0.03381 0.40592 4.32432
64 3JUQ AKD 0.03581 0.40592 4.32432
65 2O1V ADP 0.001515 0.46803 4.39024
66 4I6G FAD 0.01464 0.42222 4.39024
67 1XRO LEU 0.04036 0.41661 4.39024
68 4GCZ ADP 0.01128 0.41609 4.39024
69 1JAY F42 0.01874 0.40512 4.39024
70 4XSU UDP 0.0374 0.40351 4.39024
71 5KAU RHQ 0.01892 0.40612 4.84848
72 2Q1H AS4 0.00413 0.43874 4.87805
73 4P6X HCY 0.01398 0.43464 4.87805
74 4DM8 REA 0.02155 0.41721 4.87805
75 5HGR 45D 0.01413 0.41652 4.87805
76 3EWK FAD 0.01302 0.40749 4.87805
77 2JHP GUN 0.009597 0.40066 4.87805
78 4PL9 ADP 0.01268 0.41008 4.91803
79 2CJF RP4 0.006278 0.42778 5.09554
80 5H86 BCO 0.002322 0.47248 5.35714
81 1RF6 S3P 0.01162 0.4227 5.36585
82 1RF6 GPJ 0.01162 0.4227 5.36585
83 3KIF GDL 0.00609 0.41932 5.66038
84 2BJ4 OHT 0.003474 0.44271 5.85366
85 4TUZ 36J 0.003344 0.43629 5.85366
86 1GKZ ADP 0.006238 0.42971 5.85366
87 5DXE EST 0.003926 0.42704 5.85366
88 4MGB XDH 0.006751 0.42559 5.85366
89 2QA8 GEN 0.005624 0.42477 5.85366
90 4MGD 27N 0.006242 0.42143 5.85366
91 4TV1 36M 0.005306 0.42065 5.85366
92 3UUD EST 0.005635 0.41974 5.85366
93 4MG8 27J 0.006431 0.41483 5.85366
94 5HYR EST 0.006607 0.41251 5.85366
95 2QE4 JJ3 0.03763 0.40744 5.85366
96 3TO7 COA 0.02161 0.40472 5.85366
97 4DXJ IPE 0.04683 0.40454 5.85366
98 4DXJ 0M9 0.04295 0.40454 5.85366
99 1ID0 ANP 0.003065 0.44924 5.92105
100 2WPX ACO 0.00333 0.44182 6.34146
101 1KZN CBN 0.005869 0.43921 6.34146
102 2VL8 CTS 0.01939 0.41185 6.34146
103 2VL8 UDP 0.02403 0.40474 6.34146
104 3A0T ADP 0.002175 0.46275 6.57895
105 1NRL SRL 0.007314 0.43904 6.82927
106 1FCH TYR GLN SER LYS LEU 0.03228 0.41046 6.82927
107 4IHL 1F5 0.01647 0.4048 6.82927
108 3KDU NKS 0.02853 0.4014 6.82927
109 1QZR ANP 0.001105 0.49753 7.31707
110 1QZR CDX 0.004617 0.49396 7.31707
111 5F5R ANP 0.001002 0.4735 7.31707
112 5BNW 12V 0.02397 0.42211 7.31707
113 4GYW UDP 0.01943 0.42147 7.31707
114 5LWV UDP 0.02787 0.416 7.31707
115 3KRR DQX 0.04533 0.40805 7.31707
116 3LLI FAD 0.0436 0.40348 7.31707
117 3R5Z F42 0.01856 0.41513 7.58621
118 2J4D FAD 0.009978 0.41827 7.80488
119 4LY9 S6P 0.047 0.41005 7.80488
120 4LY9 1YY 0.04835 0.41005 7.80488
121 2XTZ GSP 0.02493 0.40961 7.80488
122 4XB4 45D 0.01607 0.42806 7.89474
123 1U3R 338 0.002163 0.46071 8.29268
124 2I0G I0G 0.00962 0.45081 8.29268
125 2YJD YJD 0.002485 0.44599 8.29268
126 1YYE 196 0.003991 0.43905 8.29268
127 2P1C GG3 0.01773 0.42345 8.29268
128 3OLL EST 0.005988 0.42106 8.29268
129 4J24 EST 0.02459 0.40582 8.29268
130 5MW4 5JU 0.03133 0.42043 8.78049
131 4ZOM 4Q3 0.01883 0.41093 8.78049
132 5APJ 76E 0.02841 0.40401 8.78049
133 2IOR ADP 0.000682 0.4118 8.93617
134 3RV5 DXC 0.001794 0.4064 8.98876
135 1CF2 NAP 0.03561 0.40181 9.26829
136 3KIH GDL 0.01325 0.40477 9.27835
137 1U3D FAD 0.03506 0.4105 9.7561
138 1JHG TRP 0.0352 0.411 9.90099
139 5IDM ANP 0.002654 0.45609 10.0559
140 1VGV UD1 0.004621 0.45304 10.7317
141 4U63 FAD 0.0118 0.4182 10.7317
142 3AHQ FAD 0.0392 0.40547 10.7317
143 4NB5 2JT 0.01905 0.41809 11.1111
144 3F3E LEU 0.04168 0.40537 11.2195
145 1KOR ANP 0.01084 0.47685 11.7073
146 1KOR SIN 0.01065 0.47685 11.7073
147 1KOR ARG 0.01065 0.47685 11.7073
148 1QY8 RDI 0.003519 0.4515 11.7073
149 3QCP FAD 0.009099 0.43287 11.7073
150 5X1M DHB 0.01673 0.42608 11.7073
151 2WT9 NIO 0.007323 0.41727 11.7073
152 5X1M THG 0.02767 0.41344 11.7073
153 1N62 FAD 0.02139 0.42141 12.0482
154 2OO0 PLP 0.01825 0.40686 12.1951
155 2W41 ADP 0.01481 0.40209 12.1951
156 5K8B PDG 0.04364 0.40042 12.1951
157 5CB8 ADX 0.008299 0.42032 13.198
158 4YSX EPH 0.02262 0.40207 15.4255
159 4DE9 VTP 0.0221 0.4245 17.0732
160 3D36 ADP 0.004621 0.43427 18.0488
161 2OFW ADX 0.01467 0.40865 18.0488
162 2Q4X HMH 0.007976 0.41283 18.5366
163 3L9W GSH 0.01664 0.42922 19.5122
164 3H4T UDP 0.01549 0.41573 20.9756
165 1ZSQ PIB 0.0002688 0.52154 21.9512
166 2DYR PEK 0.04132 0.40102 22.3529
167 2EV1 OLA 0.01102 0.43064 24.878
Pocket No.: 2; Query (leader) PDB : 4WGF; Ligand: HX2; 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: 4wgf.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4WGF; Ligand: HX2; 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: 4wgf.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4WGF; Ligand: HX2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4wgf.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4WGF; Ligand: HX2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4wgf.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4WGF; Ligand: HX2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4wgf.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4WGF; Ligand: HX2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4wgf.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4WGF; Ligand: HX2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4wgf.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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