Receptor
PDB id Resolution Class Description Source Keywords
3D4B 1.9 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF SIR2TM IN COMPLEX WITH ACETYL P53 PEPTIDE AND DADME-NAD+ THERMOTOGA MARITIMA ROSSMANN FOLD CYTOPLASM HYDROLASE METAL-BINDING NAD ZINC
Ref.: STRUCTURAL INSIGHTS INTO INTERMEDIATE STEPS IN THE SIR2 DEACETYLATION REACTION. STRUCTURE V. 16 1368 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DZD A:1002;
Valid;
none;
submit data
657.507 C24 H33 N7 O11 P2 c1cc(...
THR SER ARG HIS LYS ALY LEU MET ALA D:6;
Valid;
none;
submit data
1115.37 n/a S(CCC...
ZN A:1001;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BUZ 1.9 Å EC: 3.5.1.- SIR2 COMPLEX STRUCTURE MIXTURE OF EX-527 INHIBITOR AND REACTION PRODUCTS OR OF REACTION SUBSTRATES P53 PEPTIDE AND THERMOTOGA MARITIMA HYDROLASE NAD-DEPENDENT DEACETYLASE SIRTUIN INHIBITOR COMEX-527 RUNNING REACTION
Ref.: EX-527 INHIBITS SIRTUINS BY EXPLOITING THEIR UNIQUE NAD+-DEPENDENT DEACETYLATION MECHANISM PROC.NATL.ACAD.SCI.USA V. 110 E2772 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4BUZ - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
2 3D4B - THR SER ARG HIS LYS ALY LEU MET ALA n/a n/a
3 3D81 - SER ARG HIS LYS FZN LEU MET PHE n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4BUZ - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
2 3D4B - THR SER ARG HIS LYS ALY LEU MET ALA n/a n/a
3 3D81 - SER ARG HIS LYS FZN LEU MET PHE n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4BUZ - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
2 3D4B - THR SER ARG HIS LYS ALY LEU MET ALA n/a n/a
3 3D81 - SER ARG HIS LYS FZN LEU MET PHE n/a n/a
4 1S5P Kd = 0.44 uM LYS GLY GLY ALA ALY ARG HIS ARG n/a n/a
5 4UTV Ki = 100 uM BEZ GLY VAL LEU LYS GLU TYR GLY VAL FSL n/a n/a
6 1M2K - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
7 1M2J - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
8 1M2G - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
9 1ICI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 1M2H - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
11 2NYR - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
12 4G1C - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
13 1S7G - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
14 1YC2 - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DZD; Similar ligands found: 176
No: Ligand ECFP6 Tc MDL keys Tc
1 DZD 1 1
2 APC 0.577982 0.923077
3 RBY 0.572727 0.923077
4 ADV 0.572727 0.923077
5 A12 0.560748 0.923077
6 AP2 0.560748 0.923077
7 OOB 0.547009 0.897436
8 ACP 0.540541 0.910256
9 00A 0.537815 0.853659
10 ACQ 0.535088 0.910256
11 A2D 0.527778 0.909091
12 BA3 0.518182 0.909091
13 AU1 0.517857 0.8625
14 M33 0.517857 0.873418
15 CA0 0.517857 0.886076
16 TAD 0.515625 0.901235
17 A 0.514019 0.858974
18 AMP 0.514019 0.858974
19 ABM 0.513761 0.8375
20 ADP 0.513514 0.884615
21 AP5 0.513514 0.909091
22 B4P 0.513514 0.909091
23 DLL 0.512397 0.897436
24 AN2 0.508929 0.873418
25 AMP MG 0.504587 0.814815
26 5AL 0.504274 0.873418
27 9SN 0.504 0.843373
28 CNA 0.503704 0.898734
29 ATP 0.5 0.884615
30 3UK 0.495935 0.886076
31 SRP 0.495798 0.875
32 AQP 0.495652 0.884615
33 APR 0.495652 0.884615
34 5FA 0.495652 0.884615
35 AR6 0.495652 0.884615
36 WAQ 0.491935 0.9
37 SAP 0.491379 0.841463
38 AGS 0.491379 0.841463
39 AD9 0.491379 0.8625
40 ADX 0.491228 0.802326
41 M24 0.489362 0.823529
42 1ZZ 0.488 0.835294
43 3OD 0.488 0.886076
44 50T 0.486957 0.85
45 GAP 0.483051 0.8625
46 ANP 0.483051 0.8625
47 PRX 0.482759 0.839506
48 SRA 0.481818 0.817073
49 NAX 0.481203 0.86747
50 NXX 0.481203 0.898734
51 TXD 0.481203 0.948718
52 DND 0.481203 0.898734
53 PR8 0.48 0.890244
54 A1R 0.479675 0.924051
55 PAJ 0.479675 0.833333
56 4AD 0.479675 0.8875
57 LAQ 0.477273 0.835294
58 FA5 0.476562 0.898734
59 TXA 0.47619 0.875
60 AHX 0.475806 0.865854
61 DAL AMP 0.47541 0.85
62 ATF 0.475 0.851852
63 NAD 0.47482 0.897436
64 OAD 0.472 0.886076
65 8QN 0.471545 0.873418
66 SON 0.469565 0.898734
67 LAD 0.468254 0.878049
68 AMO 0.467742 0.898734
69 TXE 0.466667 0.924051
70 ADP PO3 0.466102 0.858974
71 ADP MG 0.465517 0.82716
72 YAP 0.465116 0.8875
73 FYA 0.464567 0.897436
74 A22 0.463415 0.897436
75 4TC 0.463235 0.9125
76 ATP MG 0.462185 0.82716
77 XAH 0.461538 0.857143
78 BEF ADP 0.461538 0.807229
79 ADP BEF 0.461538 0.807229
80 MYR AMP 0.460938 0.813953
81 6V0 0.459259 0.888889
82 NAI 0.459259 0.876543
83 TAT 0.458333 0.851852
84 A3D 0.457746 0.886076
85 ADQ 0.456 0.886076
86 OMR 0.455882 0.847059
87 PTJ 0.453125 0.821429
88 NB8 0.453125 0.865854
89 ME8 0.453125 0.835294
90 BIS 0.453125 0.831325
91 LPA AMP 0.451852 0.813953
92 BT5 0.450704 0.827586
93 TYR AMP 0.450382 0.851852
94 5SV 0.448 0.821429
95 25A 0.448 0.884615
96 VO4 ADP 0.447154 0.85
97 ADP VO4 0.447154 0.85
98 NAD IBO 0.446809 0.841463
99 IOT 0.446043 0.848837
100 TYM 0.445255 0.898734
101 NAJ PYZ 0.442177 0.823529
102 4UU 0.440298 0.864198
103 MAP 0.44 0.841463
104 ALF ADP 0.439024 0.797619
105 ADP ALF 0.439024 0.797619
106 AOC 0.438596 0.772152
107 25L 0.438462 0.897436
108 UP5 0.437956 0.8875
109 4UW 0.437956 0.833333
110 4UV 0.43609 0.864198
111 ANP MG 0.435484 0.819277
112 A A 0.434109 0.860759
113 T5A 0.432624 0.880952
114 ATP A A A 0.431818 0.871795
115 48N 0.430657 0.865854
116 YLP 0.430657 0.858824
117 7MD 0.42963 0.879518
118 ZID 0.42953 0.886076
119 AMP NAD 0.42953 0.851852
120 NAD CJ3 0.428571 0.788889
121 A3P 0.42735 0.858974
122 G5A 0.42623 0.777778
123 NAE 0.425676 0.864198
124 AMP DBH 0.425373 0.839506
125 EAD 0.423841 0.845238
126 G3A 0.422222 0.865854
127 AP0 0.421429 0.843373
128 52H 0.420635 0.73913
129 G5P 0.419118 0.865854
130 AFH 0.419118 0.855422
131 PAP 0.418033 0.871795
132 NAD BBN 0.416149 0.816092
133 GTA 0.416058 0.835294
134 ADP BMA 0.415385 0.8625
135 COD 0.413793 0.850575
136 NAQ 0.413333 0.843373
137 AHZ 0.413043 0.772727
138 ARG AMP 0.413043 0.804598
139 P1H 0.412903 0.825581
140 NDE 0.412903 0.875
141 ADJ 0.412587 0.891566
142 139 0.412587 0.890244
143 5AS 0.411765 0.758242
144 7MC 0.411348 0.858824
145 YLB 0.411348 0.858824
146 YLC 0.411348 0.857143
147 54H 0.409449 0.747253
148 VMS 0.409449 0.747253
149 JB6 0.409091 0.876543
150 A4P 0.408451 0.818182
151 5N5 0.407407 0.769231
152 53H 0.40625 0.73913
153 TSB 0.40625 0.775281
154 NAJ PZO 0.405405 0.821429
155 A5A 0.404762 0.764045
156 ALF ADP 3PG 0.404255 0.811765
157 LA8 ALF 3PG 0.404255 0.811765
158 0WD 0.40411 0.865854
159 BTX 0.40411 0.837209
160 4TA 0.40411 0.847059
161 5CD 0.40367 0.734177
162 A4D 0.40367 0.746835
163 YLA 0.402778 0.858824
164 RAB 0.401869 0.769231
165 ADN 0.401869 0.769231
166 XYA 0.401869 0.769231
167 DTA 0.401786 0.7625
168 SSA 0.401575 0.777778
169 P5A 0.401515 0.782609
170 7C5 0.40146 0.771084
171 UPA 0.401408 0.876543
172 N0B 0.401316 0.880952
173 AYB 0.4 0.848837
174 YLY 0.4 0.848837
175 DSZ 0.4 0.777778
176 LSS 0.4 0.741935
Ligand no: 2; Ligand: THR SER ARG HIS LYS ALY LEU MET ALA; Similar ligands found: 66
No: Ligand ECFP6 Tc MDL keys Tc
1 THR SER ARG HIS LYS ALY LEU MET ALA 1 1
2 ARG HIS LYS ALY LEU MET PHE LYS 0.628571 0.84058
3 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.559702 0.838235
4 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.536232 0.782609
5 LYS GLY GLY ALA ALY ARG HIS ARG 0.531915 0.811594
6 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.51773 0.838235
7 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.513889 0.742857
8 GLY ALA ARG ALA HIS SER SER 0.503759 0.867647
9 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.503497 0.788732
10 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.496689 0.763889
11 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.496599 0.782609
12 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.496552 0.774648
13 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.493421 0.757143
14 SER ARG ASP HIS SER ARG THR PRO MET 0.487654 0.866667
15 GLU LEU ARG ARG LYS MET MET TYR MET 0.482269 0.788732
16 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.481013 0.855072
17 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.475524 0.774648
18 ALA LYS PHE ARG HIS ASP 0.47482 0.757143
19 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.474359 0.8
20 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.472603 0.859155
21 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.471338 0.785714
22 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.469388 0.865672
23 ARG HIS LYS FDL 0.463576 0.703704
24 ACE ARG HIS ALY ALY MCM 0.456376 0.703704
25 VAL LEU HIS ASP ASP LEU LEU GLU ALA 0.455224 0.676471
26 PHE ASN GLU LEU SER HIS LEU 0.454545 0.75
27 ALA SER ASN GLU HIS MET GLU THR MET 0.452055 0.852941
28 MET ABA LEU ARG MET THR ALA VAL MET 0.447552 0.794118
29 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.445783 0.777778
30 ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.441558 0.873239
31 LYS SER HIS GLN GLU 0.441176 0.75
32 SER HIS MET ALA GLU ILE 0.440559 0.797101
33 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.43871 0.757143
34 MET CYS LEU ARG MET THR ALA VAL MET 0.438356 0.820895
35 ACE ARG HIS LYS ALY MCM 0.438272 0.716049
36 ACE ALC ARG ALA MET CY1 SER LEU NH2 0.437909 0.8
37 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.432624 0.724638
38 ACE CSO ARG ALA THR LYS MET LEU 0.432432 0.77027
39 GLU LEU LYS ARG LYS MET ILE TYR MET 0.432258 0.763889
40 LYS ARG ARG ARG HIS PRO SER GLY 0.431373 0.746667
41 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.428571 0.676056
42 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.427481 0.776119
43 ASN ARG LEU MET LEU THR GLY 0.42446 0.808824
44 SER HIS LYS ILE ASP ASN LEU ASP 0.422078 0.811594
45 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.420732 0.84
46 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.417808 0.808824
47 LYS ALA ALA ARG ALY SER ALA PRO ALA 0.417323 0.746269
48 GLU LEU ASN ARG LYS MET ILE TYR MET 0.417178 0.805556
49 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.417178 0.808219
50 SER LEU LYS LEU MET THR THR VAL 0.416667 0.731343
51 MET ASP TRP ASN MET HIS ALA ALA 0.416667 0.746479
52 PRO HIS LEU SER PHE MET ALA HIS 0.414634 0.828571
53 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.414201 0.888889
54 HIS HIS ALA SER PRO ARG LYS 0.41358 0.733333
55 SER ARG HIS LYS FZN LEU MET PHE 0.412844 0.683673
56 ASP ALA GLU PHE ARG HIS ASP 0.410959 0.742857
57 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.410448 0.75
58 HIS SER LYS LYS LYS CYS ASP GLU LEU 0.409396 0.823529
59 MET CYS LEU ARG NLE THR ALA VAL MET 0.407895 0.808824
60 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.402985 0.691176
61 ARG ARG ALA THR LYS MET NH2 0.402878 0.80597
62 LYS ARG ARG ARG HIS PRO SER 0.402597 0.72973
63 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.401316 0.842857
64 PHE TYR ARG ALA LEU MET 0.401316 0.736111
65 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.4 0.855263
66 SER SER ARG LYS GLU TYR TYR ALA 0.4 0.671233
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BUZ; Ligand: OCZ; Similar sites found: 100
This union binding pocket(no: 1) in the query (biounit: 4buz.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC NBU 0.01695 0.42357 None
2 2BOS GLA GAL GLC 0.01798 0.42185 None
3 2ZX2 RAM 0.04883 0.40187 None
4 1RDS GPC 0.02429 0.40164 None
5 3OFK SAH 0.009153 0.41508 1.38889
6 1DJL NAP 0.001005 0.40994 1.93237
7 3RFV NAI 0.001286 0.42306 2.03252
8 3VYW SAM 0.007423 0.4095 2.03252
9 2GN2 C5P 0.03198 0.40946 2.03252
10 3LL5 IP8 0.04515 0.40316 2.03252
11 1D4O NAP 0.0007132 0.43622 2.17391
12 3BP1 GUN 0.01004 0.4261 2.43902
13 4KRI SAH 0.004903 0.42065 2.43902
14 3WKG BGC BMA 0.01559 0.41856 2.43902
15 3GXO SAH 0.01361 0.41391 2.43902
16 4AZT SAM 0.008803 0.41251 2.43902
17 2XYQ SAH 0.01425 0.40298 2.43902
18 3DXY SAM 0.0005357 0.48721 2.75229
19 1PZM 5GP 0.02537 0.41161 2.8436
20 2UYQ SAM 0.002475 0.47132 2.84553
21 3GU3 SAH 0.003286 0.45291 2.84553
22 5H6S HDH 0.02267 0.41837 2.84553
23 1XDS SAM 0.01473 0.41224 2.84553
24 1QZZ SAM 0.01943 0.40637 2.84553
25 4HXY NDP 0.002882 0.40165 2.84553
26 3DKP ADP 0.02277 0.41016 2.85714
27 1IM8 SAI 0.01041 0.40306 2.86885
28 3DEF GDP 0.004387 0.43373 3.25203
29 3B9Q MLI 0.009045 0.42736 3.25203
30 3I9U DTU 0.01872 0.41608 3.25203
31 4RDH AMP 0.01148 0.4139 3.25203
32 2EB5 OXL 0.03972 0.40617 3.25203
33 2OG2 MLI 0.01942 0.40243 3.25203
34 1P77 ATR 0.01879 0.42275 3.65854
35 1V5F FAD 0.001191 0.44538 4.06504
36 3EYK EYK 0.008505 0.42984 4.06504
37 2V3V MGD 0.00772 0.41631 4.06504
38 1G8K MGD 0.01676 0.40054 4.06504
39 1SQL GUN 0.006411 0.44877 4.10959
40 3LN9 FLC 0.03174 0.41432 4.31655
41 1YXM ADE 0.01444 0.42825 4.47154
42 1N4W FAD 0.003247 0.4131 4.47154
43 5HJM MTA 0.007959 0.41127 4.47154
44 4YAG NAI 0.004864 0.4053 4.47154
45 1J71 THR ILE THR SER 0.01813 0.42448 4.87805
46 2YX1 SFG 0.01454 0.41251 4.87805
47 1IGW PYR 0.03265 0.40947 4.87805
48 5X62 SAH 0.0142 0.40619 4.87805
49 3LRE ADP 0.03922 0.40483 4.87805
50 1NW5 SAM 0.01295 0.40182 4.87805
51 3VC1 SAH 0.008706 0.40073 4.87805
52 1G6H ADP 0.03884 0.40007 4.87805
53 1NSA BEN 0.01661 0.42262 5.28455
54 1YBH FAD 0.0002092 0.40887 5.28455
55 1T9D FAD 0.0001545 0.41045 5.613
56 2QQC AG2 0.03268 0.41055 5.66038
57 2HNK SAH 0.009916 0.40399 5.69106
58 1N13 AG2 0.02469 0.41702 5.76923
59 1UAY ADN 0.01357 0.41397 5.78512
60 2C3W GLC GLC GLC GLC 0.03248 0.41206 5.88235
61 3LGS ADE 0.0404 0.40593 6.09756
62 4NEC SAH 0.01309 0.4112 6.50407
63 4X7Y SAH 0.004123 0.40712 6.91057
64 5IL1 SAM 0.005191 0.42295 7.07547
65 2EG5 SAH 0.00838 0.42414 7.72358
66 1ZQ9 SAM 0.008942 0.4122 8.13008
67 2XSB GDL 0.03882 0.40188 8.13008
68 4QTU SAM 0.01122 0.40164 8.14815
69 3ZH4 FLC 0.01643 0.42559 8.53659
70 2B6N ALA PRO THR 0.01793 0.40327 8.53659
71 5W3X ACO 0.04508 0.40374 8.75
72 1HGX 5GP 0.02648 0.41063 9.28962
73 3F81 STT 0.03489 0.40459 9.28962
74 2C31 TZD 0.0006251 0.46181 9.34959
75 2C31 ADP 0.0006022 0.46181 9.34959
76 2VDV SAM 0.006812 0.42851 9.34959
77 3BGD SAH 0.01224 0.40292 9.34959
78 4DMG SAM 0.006914 0.43224 10.1626
79 3EGI ADP 0.009461 0.4387 10.1942
80 1EJ0 SAM 0.009883 0.41022 10.5556
81 1IG3 VIB 0.02658 0.42115 10.5691
82 4CQM NAP 0.002842 0.40188 11.4754
83 3EYA FAD 0.0004926 0.43571 11.7886
84 1O97 FAD 0.0006834 0.44978 12.1212
85 1O97 AMP 0.0006834 0.44978 12.1212
86 1PVS 7HP 0.02794 0.41016 12.1951
87 1N4K I3P 0.03971 0.40544 13.4146
88 1L3I SAH 0.003423 0.40911 14.0625
89 3IP8 B85 0.005515 0.44151 14.2276
90 4YDD MGD 0.01007 0.41149 15.4472
91 4YDD MD1 0.01007 0.41149 15.4472
92 1KYQ NAD 0.007194 0.41994 15.8537
93 5E8J SAH 0.01844 0.40748 15.9091
94 1NM5 NAP 0.002299 0.42529 16.2562
95 1NM5 NAD 0.002483 0.42478 16.2562
96 2Q28 ADP 0.000008233 0.54401 17.8862
97 1PNO NAP 0.001046 0.41483 18.3333
98 2OOR TXP 0.0005948 0.43615 18.9655
99 1G7C 5GP 0.009337 0.4299 21.2766
100 5A3B APR 0.00000003161 0.56202 28.0488
101 3U31 NAD 0.000000002167 0.68598 50
Pocket No.: 2; Query (leader) PDB : 4BUZ; Ligand: NAD; Similar sites found: 102
This union binding pocket(no: 2) in the query (biounit: 4buz.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC NBU 0.01461 0.42357 None
2 2BOS GLA GAL GLC 0.01551 0.42185 None
3 2ZX2 RAM 0.04244 0.40187 None
4 1RDS GPC 0.02076 0.4013 None
5 3OFK SAH 0.007534 0.41508 1.38889
6 1DJL NAP 0.0005765 0.40845 1.93237
7 3RFV NAI 0.001951 0.41171 2.03252
8 3VYW SAM 0.006018 0.4095 2.03252
9 2GN2 C5P 0.02789 0.40946 2.03252
10 3LL5 IP8 0.03905 0.40316 2.03252
11 1D4O NAP 0.0005731 0.43544 2.17391
12 3BP1 GUN 0.008641 0.4261 2.43902
13 4KRI SAH 0.003969 0.42065 2.43902
14 5MPT SAH 0.005673 0.41719 2.43902
15 3GXO SAH 0.01135 0.41391 2.43902
16 4AZT SAM 0.007213 0.41251 2.43902
17 3CGD COA 0.02051 0.40721 2.43902
18 3CGD FAD 0.02051 0.40721 2.43902
19 2XYQ SAH 0.01175 0.40298 2.43902
20 3DXY SAM 0.0004317 0.48721 2.75229
21 1PZM 5GP 0.0216 0.41161 2.8436
22 2UYQ SAM 0.00208 0.47132 2.84553
23 3GU3 SAH 0.00264 0.45354 2.84553
24 5H6S HDH 0.009232 0.43936 2.84553
25 1XDS SAM 0.0123 0.41224 2.84553
26 1QZZ SAM 0.01629 0.40637 2.84553
27 4HXY NDP 0.003441 0.40633 2.84553
28 4NBW NAD 0.003437 0.40222 2.84553
29 1IM8 SAI 0.008737 0.40251 2.86885
30 3DEF GDP 0.003592 0.43373 3.25203
31 3B9Q MLI 0.00782 0.42736 3.25203
32 3I9U DTU 0.01622 0.41608 3.25203
33 4RDH AMP 0.009519 0.4139 3.25203
34 4GID 0GH 0.02215 0.41175 3.25203
35 2EB5 OXL 0.03443 0.40617 3.25203
36 1HSR BHO 0.04632 0.40381 3.25203
37 2OG2 MLI 0.017 0.40243 3.25203
38 1P77 ATR 0.016 0.42275 3.65854
39 1V5F FAD 0.0007951 0.46134 4.06504
40 2V3V MGD 0.005134 0.43092 4.06504
41 1G8K MGD 0.0111 0.41457 4.06504
42 2Q1S NAI 0.00732 0.40621 4.06504
43 1SQL GUN 0.005353 0.44912 4.10959
44 3LN9 FLC 0.02794 0.41432 4.31655
45 1N4W FAD 0.002006 0.42927 4.47154
46 1YXM ADE 0.01248 0.42825 4.47154
47 4YAG NAI 0.00309 0.42061 4.47154
48 5HJM MTA 0.006485 0.41127 4.47154
49 1J71 THR ILE THR SER 0.0155 0.42448 4.87805
50 2YX1 SFG 0.01214 0.41251 4.87805
51 5X62 SAH 0.01176 0.40619 4.87805
52 3LRE ADP 0.03414 0.40483 4.87805
53 1NW5 SAM 0.01063 0.40182 4.87805
54 3VC1 SAH 0.007017 0.40073 4.87805
55 1NSA BEN 0.01445 0.42262 5.28455
56 1T9D FAD 0.0001465 0.40054 5.613
57 2QQC AG2 0.03082 0.4076 5.66038
58 2HNK SAH 0.008072 0.40399 5.69106
59 1ORR NAD 0.005166 0.40067 5.69106
60 1N13 AG2 0.02119 0.41702 5.76923
61 1UAY ADN 0.01132 0.41397 5.78512
62 5TVF PUT 0.02454 0.41867 5.88235
63 2C3W GLC GLC GLC GLC 0.02809 0.41206 5.88235
64 1EK6 UPG 0.0129 0.4047 6.09756
65 3LGS ADE 0.04059 0.40247 6.09756
66 1EK6 NAI 0.01501 0.40048 6.09756
67 4NEC SAH 0.01087 0.4112 6.50407
68 4X7Y SAH 0.00274 0.42174 6.91057
69 5IL1 SAM 0.004223 0.42295 7.07547
70 2EG5 SAH 0.006948 0.42414 7.72358
71 1ZQ9 SAM 0.007427 0.41194 8.13008
72 2XSB GDL 0.03324 0.40188 8.13008
73 4QTU SAM 0.009178 0.40159 8.14815
74 2B6N ALA PRO THR 0.01561 0.40327 8.53659
75 1HGX 5GP 0.02256 0.41063 9.28962
76 2C31 ADP 0.0004869 0.4748 9.34959
77 2C31 TZD 0.0005048 0.4748 9.34959
78 2VDV SAM 0.005633 0.42851 9.34959
79 3BGD SAH 0.01003 0.40292 9.34959
80 2BZG SAH 0.005452 0.41797 9.48276
81 4DMG SAM 0.005743 0.43224 10.1626
82 3EGI ADP 0.007992 0.4387 10.1942
83 1EJ0 SAM 0.00811 0.41022 10.5556
84 1IG3 VIB 0.02313 0.42115 10.5691
85 3EYA FAD 0.0002759 0.45488 11.7886
86 1O97 AMP 0.0003645 0.47019 12.1212
87 1O97 FAD 0.0003645 0.47019 12.1212
88 1PVS 7HP 0.02456 0.41016 12.1951
89 4AFK FLC 0.022 0.41365 13.8211
90 1L3I SAH 0.002688 0.40911 14.0625
91 3IP8 B85 0.004588 0.44151 14.2276
92 4YDD MGD 0.007662 0.42333 15.4472
93 4YDD MD1 0.007662 0.42333 15.4472
94 1KYQ NAD 0.005902 0.41994 15.8537
95 5E8J SAH 0.01545 0.40748 15.9091
96 1NM5 NAD 0.001339 0.44385 16.2562
97 1NM5 NAP 0.00137 0.44258 16.2562
98 2Q28 ADP 0.000006134 0.54401 17.8862
99 1PNO NAP 0.0006055 0.43438 18.3333
100 2OOR TXP 0.000465 0.43572 18.9655
101 1G7C 5GP 0.007818 0.4299 21.2766
102 5A3B APR 0.00000002235 0.5953 28.0488
103 3U31 NAD 0.000000001429 0.68598 50
Pocket No.: 3; Query (leader) PDB : 4BUZ; Ligand: OAD; Similar sites found: 102
This union binding pocket(no: 3) in the query (biounit: 4buz.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC NBU 0.01695 0.42357 None
2 2BOS GLA GAL GLC 0.01798 0.42185 None
3 1RDS GPC 0.01901 0.40684 None
4 2ZX2 RAM 0.04883 0.40187 None
5 3OFK SAH 0.009153 0.41508 1.38889
6 1DJL NAP 0.001013 0.40985 1.93237
7 3RFV NAI 0.001315 0.42267 2.03252
8 3VYW SAM 0.007423 0.4095 2.03252
9 2GN2 C5P 0.03198 0.40946 2.03252
10 3LL5 IP8 0.04515 0.40316 2.03252
11 1D4O NAP 0.0007463 0.43544 2.17391
12 3BP1 GUN 0.006139 0.42834 2.43902
13 4KRI SAH 0.004903 0.42065 2.43902
14 3GXO SAH 0.01361 0.41391 2.43902
15 4AZT SAM 0.008803 0.41251 2.43902
16 2XYQ SAH 0.01425 0.40298 2.43902
17 3DXY SAM 0.0005357 0.48721 2.75229
18 1PZM 5GP 0.02537 0.41161 2.8436
19 2UYQ SAM 0.002475 0.47132 2.84553
20 3GU3 SAH 0.003286 0.45291 2.84553
21 5H6S HDH 0.01081 0.43936 2.84553
22 4OKD GLC GLC GLC 0.02051 0.42003 2.84553
23 3TTM PUT 0.036 0.4151 2.84553
24 1XDS SAM 0.01473 0.41224 2.84553
25 1QZZ SAM 0.01943 0.40637 2.84553
26 4NBW NAD 0.001439 0.40477 2.84553
27 4HXY NDP 0.002483 0.40406 2.84553
28 3DKP ADP 0.02277 0.41016 2.85714
29 1IM8 SAI 0.01041 0.40306 2.86885
30 3DEF GDP 0.004387 0.43373 3.25203
31 3B9Q MLI 0.009045 0.42736 3.25203
32 3I9U DTU 0.01872 0.41608 3.25203
33 4RDH AMP 0.01148 0.4139 3.25203
34 2EB5 OXL 0.03972 0.40617 3.25203
35 4GID 0GH 0.02619 0.40259 3.25203
36 2OG2 MLI 0.01942 0.40243 3.25203
37 1P77 ATR 0.01879 0.42275 3.65854
38 1V5F FAD 0.001203 0.44521 4.06504
39 2V3V MGD 0.00708 0.41789 4.06504
40 1GY8 NAD 0.002497 0.40397 4.06504
41 1G8K MGD 0.01573 0.40169 4.06504
42 1SQL GUN 0.006351 0.44897 4.10959
43 3LN9 FLC 0.03174 0.41432 4.31655
44 1YXM ADE 0.01444 0.42825 4.47154
45 1N4W FAD 0.003096 0.41391 4.47154
46 5HJM MTA 0.007959 0.41127 4.47154
47 4YAG NAI 0.004727 0.40578 4.47154
48 1J71 THR ILE THR SER 0.01813 0.42448 4.87805
49 4RW3 SHV 0.0386 0.42106 4.87805
50 2YX1 SFG 0.01454 0.41251 4.87805
51 5X62 SAH 0.0142 0.40619 4.87805
52 3LRE ADP 0.03922 0.40483 4.87805
53 1NW5 SAM 0.01295 0.40182 4.87805
54 3VC1 SAH 0.008706 0.40073 4.87805
55 1G6H ADP 0.03884 0.40007 4.87805
56 1NSA BEN 0.01661 0.42262 5.28455
57 1YBH FAD 0.0002204 0.40807 5.28455
58 1T9D FAD 0.0001555 0.41033 5.613
59 2QQC AG2 0.03268 0.41055 5.66038
60 2HNK SAH 0.009916 0.40399 5.69106
61 1N13 AG2 0.02469 0.41702 5.76923
62 1UAY ADN 0.01357 0.41397 5.78512
63 2C3W GLC GLC GLC GLC 0.03248 0.41206 5.88235
64 3LGS ADE 0.04067 0.40578 6.09756
65 4NEC SAH 0.01309 0.4112 6.50407
66 4X7Y SAH 0.004015 0.40757 6.91057
67 5IL1 SAM 0.005191 0.42295 7.07547
68 1U6R IOM 0.04193 0.40094 7.31707
69 2EG5 SAH 0.00838 0.42414 7.72358
70 1ZQ9 SAM 0.008942 0.4122 8.13008
71 2XSB GDL 0.03882 0.40188 8.13008
72 4QTU SAM 0.01122 0.40164 8.14815
73 2B6N ALA PRO THR 0.01793 0.40327 8.53659
74 5W3X ACO 0.04508 0.40374 8.75
75 1HGX 5GP 0.02648 0.41063 9.28962
76 3F81 STT 0.03489 0.40459 9.28962
77 2C31 ADP 0.0006662 0.45999 9.34959
78 2C31 TZD 0.0006914 0.45999 9.34959
79 2VDV SAM 0.006812 0.42851 9.34959
80 3BGD SAH 0.01256 0.40242 9.34959
81 4DMG SAM 0.006914 0.43224 10.1626
82 3EGI ADP 0.009461 0.4387 10.1942
83 1EJ0 SAM 0.009883 0.41022 10.5556
84 1IG3 VIB 0.02658 0.42115 10.5691
85 4CQM NAP 0.001839 0.40892 11.4754
86 3EYA FAD 0.0003626 0.44075 11.7886
87 1O97 FAD 0.0006834 0.44978 12.1212
88 1O97 AMP 0.0006834 0.44978 12.1212
89 1PVS 7HP 0.02794 0.41016 12.1951
90 1L3I SAH 0.003848 0.40983 14.0625
91 3IP8 B85 0.005515 0.44151 14.2276
92 4YDD MD1 0.009593 0.41237 15.4472
93 4YDD MGD 0.009593 0.41237 15.4472
94 1KYQ NAD 0.007194 0.41994 15.8537
95 5E8J SAH 0.01844 0.40748 15.9091
96 1NM5 NAP 0.002339 0.425 16.2562
97 1NM5 NAD 0.002843 0.42244 16.2562
98 2Q28 ADP 0.000008233 0.54401 17.8862
99 1PNO NAP 0.001061 0.41459 18.3333
100 2OOR TXP 0.0006102 0.43572 18.9655
101 1G7C 5GP 0.009337 0.4299 21.2766
102 5A3B APR 0.00000003363 0.56085 28.0488
103 3U31 NAD 0.000000002167 0.68598 50
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