Receptor
PDB id Resolution Class Description Source Keywords
2CFU 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SDSA1, AN ALKYLSULFATASE FROM PSEUDOMONAS AERUGINOSA, IN COMPLEX WITH 1-DECANE-SULFONIC- A CID. PSEUDOMONAS AERUGINOSA SDS-HYDROLASE SDSA1 LACTAMASE HYDROLASE
Ref.: THE CRYSTAL STRUCTURE OF SDSA1, AN ALKYLSULFATASE F PSEUDOMONAS AERUGINOSA, DEFINES A THIRD CLASS OF SULFATASES. PROC.NATL.ACAD.SCI.USA V. 103 7631 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1DB A:1655;
Valid;
none;
submit data
222.345 C10 H22 O3 S CCCCC...
IPA A:1664;
Invalid;
none;
submit data
60.095 C3 H8 O CC(C)...
PEG A:1656;
A:1657;
A:1658;
A:1659;
A:1660;
A:1661;
A:1662;
A:1663;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
ZN A:1001;
A:1002;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CFU 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SDSA1, AN ALKYLSULFATASE FROM PSEUDOMONAS AERUGINOSA, IN COMPLEX WITH 1-DECANE-SULFONIC- A CID. PSEUDOMONAS AERUGINOSA SDS-HYDROLASE SDSA1 LACTAMASE HYDROLASE
Ref.: THE CRYSTAL STRUCTURE OF SDSA1, AN ALKYLSULFATASE F PSEUDOMONAS AERUGINOSA, DEFINES A THIRD CLASS OF SULFATASES. PROC.NATL.ACAD.SCI.USA V. 103 7631 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2CFU - 1DB C10 H22 O3 S CCCCCCCCCC....
2 2CFZ - 1DO C12 H26 O CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2CFU - 1DB C10 H22 O3 S CCCCCCCCCC....
2 2CFZ - 1DO C12 H26 O CCCCCCCCCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2CFU - 1DB C10 H22 O3 S CCCCCCCCCC....
2 2CFZ - 1DO C12 H26 O CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1DB; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HDS 1 1
2 1DB 1 1
3 C15 0.512821 0.735849
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CFU; Ligand: 1DB; Similar sites found: 138
This union binding pocket(no: 1) in the query (biounit: 2cfu.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LHM AZZ 0.002356 0.43702 1.13636
2 4RJK PYR 0.008224 0.43164 1.22592
3 3F3E LEU 0.001257 0.42259 1.34875
4 1TFZ 869 0.0003119 0.42413 1.65094
5 2AQJ FAD 0.01495 0.40083 1.67286
6 4M51 BEZ 0.02411 0.40888 1.87354
7 1SS4 CIT 0.00009334 0.58721 1.96078
8 1SS4 GSH 0.003412 0.48266 1.96078
9 1KTC NGA 0.0008256 0.45019 1.97531
10 3GWT 066 0.0002406 0.43949 1.983
11 3MPI GRA 0.01871 0.41239 2.01511
12 4C6F NCD 0.00344 0.41398 2.03562
13 4C6F DOR 0.00344 0.41398 2.03562
14 3I0O ADP 0.0072 0.40135 2.0649
15 1VDC FAD 0.00551 0.4095 2.1021
16 2NX1 PEP 0.001948 0.40419 2.24719
17 2PP3 LGT 0.003574 0.40434 2.26131
18 2Z9V PXM 0.006203 0.41347 2.29592
19 1Z44 NPO 0.01814 0.43724 2.36686
20 1Q0H NDP 0.004768 0.4118 2.46305
21 1Q0H FOM 0.0047 0.41028 2.46305
22 1C0I FAD 0.005988 0.40645 2.47934
23 1C0I BE2 0.005988 0.40645 2.47934
24 1H82 FAD 0.009734 0.4065 2.54237
25 1H82 GZZ 0.01102 0.4065 2.54237
26 1FIQ SAL 0.001891 0.41023 2.57143
27 1FIQ MTE 0.001877 0.40762 2.57143
28 1G8S MET 0.01818 0.40346 2.6087
29 3PFG TLO 0.001791 0.42048 2.6616
30 3PFG SAM 0.001791 0.42048 2.6616
31 1M5B BN1 0.01238 0.40258 2.6616
32 4M5P MLA 0.001054 0.4942 2.7027
33 1I0Z OXM 0.01979 0.41959 2.7027
34 3WO0 ADP 0.003875 0.40427 2.76596
35 3WO0 ALA 0.003875 0.40427 2.76596
36 1ME8 RVP 0.02269 0.40301 2.7833
37 1F1V DHY 0.004019 0.41619 2.78638
38 2XVE FAD 0.005358 0.41904 2.80172
39 1H0C AOA 0.0187 0.40833 2.80612
40 1WGC SIA GAL BGC 0.01129 0.43981 2.92398
41 2ZWS PLM 0.02479 0.42967 2.94118
42 2IZ1 ATR 0.01872 0.40288 2.95359
43 2QCX PF1 0.008523 0.41279 3.04183
44 3I28 34N 0.003424 0.41617 3.06306
45 1GEX PLP HSA 0.0008541 0.41298 3.08989
46 2Q09 DI6 0.004772 0.41316 3.125
47 1Y9Q MED 0.01758 0.40412 3.125
48 4J7H TLO 0.001836 0.40243 3.18471
49 1OLS TDP 0.003458 0.4142 3.21637
50 2GSD NAD 0.0008597 0.42593 3.23383
51 1LC8 33P 0.000499 0.42243 3.2967
52 1RYI FAD 0.005965 0.40471 3.40314
53 1RYI GOA 0.00626 0.40396 3.40314
54 1O9U ADZ 0.0004524 0.50252 3.42857
55 1G0N PHH 0.005831 0.40318 3.53357
56 4K5S PM0 0.002876 0.4207 3.54478
57 3ZPG 5GP 0.008261 0.43884 3.66492
58 2C2A ADP 0.002734 0.40037 3.87597
59 4NE2 SH2 0.004706 0.40018 3.89222
60 1ULE GLA GAL NAG 0.0245 0.40853 4
61 2B7N NTM 0.01372 0.40378 4.3956
62 1TDF NAP 0.006982 0.4197 4.43038
63 1TDF FAD 0.009076 0.40073 4.43038
64 3UXL CFI 0.02821 0.40302 4.43864
65 1R6D DAU 0.002723 0.42409 4.45104
66 1R6D NAD 0.005158 0.4146 4.45104
67 4N02 FNR 0.01169 0.40063 4.7619
68 3UEC ALA ARG TPO LYS 0.01628 0.41115 4.79452
69 2Q37 3AL 0.008597 0.41262 4.97238
70 3DGB MUC 0.005371 0.40195 4.97382
71 1DLJ NAI 0.007712 0.40578 4.97512
72 1DLJ UGA 0.008936 0.40342 4.97512
73 1C1L GAL BGC 0.02774 0.40027 5.10949
74 4KCT PYR 0.00427 0.41512 5.21042
75 2E2R 2OH 0.001402 0.41729 5.32787
76 1EB9 HBA 0.002994 0.41164 5.34351
77 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.002917 0.41293 5.38462
78 3MAG 3MA 0.004186 0.4626 5.53746
79 3QDY A2G GAL 0.002974 0.45306 5.59441
80 3QDT A2G GAL 0.00677 0.43574 5.59441
81 3QDY CBS 0.02672 0.40103 5.59441
82 1R27 MGD 0.002446 0.41128 5.66406
83 3DG6 MUC 0.003708 0.40375 5.72207
84 1RZM E4P 0.001985 0.45382 5.91716
85 1RZM PEP 0.001358 0.44113 5.91716
86 1JQI CAA 0.00174 0.40108 5.92783
87 1Y75 NAG 0.005132 0.41187 5.9322
88 2V5E SCR 0.005286 0.45725 5.94059
89 1ZK4 AC0 0.005972 0.42575 5.9761
90 1ZK4 NAP 0.005972 0.42575 5.9761
91 4B9E FAH 0.01345 0.41505 5.98007
92 1GS5 NLG 0.003459 0.40246 6.20155
93 1GS5 ANP 0.003459 0.40246 6.20155
94 3WBF API 0.0009439 0.42194 6.22951
95 2W3L DRO 0.02689 0.4128 6.25
96 1BDB NAD 0.005622 0.42333 6.4982
97 4F4S EFO 0.01097 0.40306 6.57895
98 2RDT 2RD 0.005648 0.42079 6.71835
99 3RO7 TDR 0.002037 0.40354 6.79245
100 4IAE 1DX 0.003367 0.41861 6.87831
101 2J7T 274 0.00008911 0.45094 6.95364
102 2G86 UMP 0.001866 0.42758 6.96203
103 2Q8H TF4 0.02922 0.41095 7.14286
104 1QO0 BMD 0.0184 0.40323 7.14286
105 2Y6P CTP 0.0004772 0.44771 7.26496
106 2ZJ5 ADP 0.01164 0.40689 7.29483
107 1JCM 137 0.001243 0.41226 7.72201
108 3H86 AP5 0.001952 0.4246 7.8125
109 2XDQ MGX 0.03397 0.4076 7.82779
110 2F01 BTN 0.00601 0.41913 7.87402
111 2J07 FAD 0.009178 0.40219 8.33333
112 2J07 HDF 0.009178 0.40219 8.33333
113 1H8G CHT 0.0002424 0.54105 8.42105
114 1ZZ7 S0H 0.002739 0.42837 8.58586
115 4K30 NLG 0.004295 0.42017 8.75
116 1M7Y PPG 0.001863 0.40773 8.96552
117 3ZEI AWH 0.002527 0.40184 9.03226
118 1YRX FMN 0.002874 0.40362 9.09091
119 1NU4 MLA 0.01423 0.44313 9.27835
120 1XX4 BAM 0.00774 0.44028 9.57854
121 2C7G FAD 0.005212 0.41594 9.64912
122 2C7G ODP 0.004976 0.41594 9.64912
123 2VKL MLT 0.0187 0.42819 10
124 3S9K CIT 0.0005847 0.53733 10.1695
125 3F81 STT 0.008228 0.43893 10.3825
126 4CS4 AXZ 0.001606 0.42526 10.5839
127 3PVT 3HC 0.005368 0.40039 11.1969
128 3TKA CTN 0.007567 0.45684 11.5274
129 1SAY PYR 0.009446 0.43172 12.1884
130 2BOI MFU 0.01239 0.40084 12.3894
131 4NAT ADP 0.02056 0.40569 14.375
132 3P3N AKG 0.01669 0.40514 14.8997
133 2QLX RM4 0.004556 0.43701 15.7407
134 3BY8 MLT 0.01535 0.41236 18.3099
135 1SJW NGV 0.002697 0.40462 18.75
136 1V7R CIT 0.04811 0.40622 23.1183
137 1ECM TSA 0.005514 0.41061 23.8532
138 1T0S BML 0.007708 0.43301 25.5814
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