Receptor
PDB id Resolution Class Description Source Keywords
4BRG 1.45 Å EC: 3.6.1.5 LEGIONELLA PNEUMOPHILA NTPDASE1 CRYSTAL FORM II (CLOSED) IN COMPLEX WITH MG GMPPNP LEGIONELLA PNEUMOPHILA HYDROLASE APYRASE ATPASE ADPASE CD39 PURINERGIC SIGNALLDOMAIN ROTATION TRANSITION STATE NTPDASE
Ref.: CRYSTALLOGRAPHIC SNAPSHOTS ALONG THE REACTION PATHW NUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASES STRUCTURE V. 21 1460 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1397;
B:1396;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
NA A:1396;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
MG B:1398;
B:1394;
 Invalid;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
GMP A:1393;
 Valid;
 none;
 submit data
283.241 C10 H13 N5 O5 c1nc2...
GNP B:1397;
 Valid;
 none;
 submit data
522.196 C10 H17 N6 O13 P3 c1nc2...
MES A:1395;
B:1399;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AAQ 2 Å EC: 3.6.1.5 CRYSTAL STRUCTURE OF LP1NTPDASE FROM LEGIONELLA PNEUMOPHILA IN COMPLEX WITH THE INHIBITOR ARL 67156 LEGIONELLA PNEUMOPHILA ADENOSINE TRIPHOSPHATASE NTPDASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF A LEGIONELLA PNEUMOPHILA ECTO -TRIPHOSPHATE DIPHOSPHOHYDROLASE, A STRUCTURAL AND FUNCTIONAL HOMOLOG OF THE EUKARYOTIC NTPDASES STRUCTURE V. 18 228 2010
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BRA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4BR7 - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
3 4BRI - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 4BRL - GMV C10 H17 N5 O12 P V c1nc2c(n1[....
5 4BRQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 4BRG - GMP C10 H13 N5 O5 c1nc2c(n1[....
7 4BRF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 3AAQ Ki = 0.5 mM ARU C15 H24 Br2 N5 O12 P3 CCN(CC)c1c....
9 4BRH - TMV C12 H21 N4 O8 P S V Cc1c(sc[n+....
10 4BRN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
11 4BRC - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
12 4BRE - 50T C10 H17 N5 O11 P V c1nc(c2c(n....
13 4BRK - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
14 4BRD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 3AAR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BRA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4BR7 - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
3 4BRI - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 4BRL - GMV C10 H17 N5 O12 P V c1nc2c(n1[....
5 4BRQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 4BRG - GMP C10 H13 N5 O5 c1nc2c(n1[....
7 4BRF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 3AAQ Ki = 0.5 mM ARU C15 H24 Br2 N5 O12 P3 CCN(CC)c1c....
9 4BRH - TMV C12 H21 N4 O8 P S V Cc1c(sc[n+....
10 4BRN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
11 4BRC - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
12 4BRE - 50T C10 H17 N5 O11 P V c1nc(c2c(n....
13 4BRK - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
14 4BRD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 3AAR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BRA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4BR7 - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
3 4BRI - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 4BRL - GMV C10 H17 N5 O12 P V c1nc2c(n1[....
5 4BRQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 4BRG - GMP C10 H13 N5 O5 c1nc2c(n1[....
7 4BRF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 3AAQ Ki = 0.5 mM ARU C15 H24 Br2 N5 O12 P3 CCN(CC)c1c....
9 4BRH - TMV C12 H21 N4 O8 P S V Cc1c(sc[n+....
10 4BRN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
11 4BRC - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
12 4BRE - 50T C10 H17 N5 O11 P V c1nc(c2c(n....
13 4BRK - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
14 4BRD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 3AAR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GMP; Similar ligands found: 106
No: Ligand ECFP6 Tc MDL keys Tc
1 GMP 1 1
2 5GP 0.732394 0.866667
3 G 0.732394 0.866667
4 3GP 0.704225 0.853333
5 GDP 0.684211 0.88
6 GNH 0.675325 0.868421
7 GP3 0.671053 0.857143
8 GP2 0.662338 0.846154
9 GTP 0.658228 0.88
10 2GP 0.657534 0.866667
11 KB7 0.653846 0.88
12 GSP 0.641975 0.835443
13 G2P 0.641975 0.846154
14 ALF 5GP 0.6375 0.802469
15 GMV 0.6375 0.857143
16 GPG 0.635294 0.87013
17 G1R 0.62963 0.868421
18 GCP 0.62963 0.857143
19 GDP BEF 0.62963 0.844156
20 GAV 0.626506 0.846154
21 GKE 0.625 0.87013
22 GDD 0.625 0.87013
23 GDC 0.625 0.87013
24 GTP MG 0.621951 0.866667
25 9GM 0.621951 0.857143
26 GNP 0.621951 0.857143
27 GDP AF3 0.593023 0.802469
28 GDP ALF 0.593023 0.802469
29 G4P 0.588235 0.866667
30 G2R 0.586207 0.846154
31 G3D 0.583333 0.866667
32 KBD 0.579545 0.88
33 SGP 0.576923 0.78481
34 P2G 0.576923 0.815789
35 GDR 0.565217 0.846154
36 GFB 0.565217 0.846154
37 GKD 0.56383 0.87013
38 P1G 0.5625 0.805195
39 0O2 0.561798 0.866667
40 YGP 0.56044 0.792683
41 G3A 0.55914 0.857143
42 6CK 0.55914 0.825
43 Y9Z 0.554348 0.817073
44 KBJ 0.554348 0.846154
45 G5P 0.553191 0.857143
46 NOS 0.549296 0.940298
47 GTG 0.548387 0.825
48 JB2 0.547368 0.846154
49 GPD 0.541667 0.814815
50 GDX 0.541667 0.857143
51 U2G 0.54 0.848101
52 GDP 7MG 0.536842 0.822785
53 C2E 0.53012 0.828947
54 35G 0.53012 0.84
55 PCG 0.53012 0.84
56 CG2 0.529412 0.848101
57 5GP 5GP 0.52381 0.815789
58 MG7 0.520548 0.957143
59 JB3 0.514852 0.835443
60 NGD 0.495146 0.846154
61 AKW 0.495146 0.783133
62 FEG 0.495146 0.77381
63 ZGP 0.490385 0.764706
64 GH3 0.488889 0.855263
65 DGP 0.487805 0.797468
66 DG 0.487805 0.797468
67 G C 0.481132 0.835443
68 2MD 0.481132 0.785714
69 BGO 0.480769 0.8125
70 GPX 0.478261 0.828947
71 4UO 0.472973 0.913043
72 XTS 0.472973 0.913043
73 DGI 0.471264 0.810127
74 MGD 0.46789 0.785714
75 CAG 0.46789 0.776471
76 TPG 0.45614 0.741573
77 FE9 0.455357 0.684211
78 I2C FE2 CMO CMO 0.455357 0.730337
79 1YD 0.454545 0.828947
80 4BW 0.454545 0.828947
81 GGM 0.453704 0.792683
82 SNI 0.453333 0.898551
83 PGD 0.451327 0.814815
84 MD1 0.451327 0.785714
85 DGT 0.450549 0.810127
86 G1R G1R 0.443478 0.835443
87 DBG 0.443478 0.835443
88 13A 0.441558 0.768293
89 GPC 0.441441 0.795181
90 PGD O 0.439655 0.75
91 APC G U 0.438596 0.797468
92 G4M 0.430894 0.797619
93 1YC 0.421569 0.802632
94 AD3 0.421053 0.882353
95 4UR 0.416667 0.828947
96 XYA 0.410959 0.882353
97 RAB 0.410959 0.882353
98 ADN 0.410959 0.882353
99 G1G 0.408696 0.814815
100 AC2 0.407895 0.797297
101 1DA 0.407895 0.882353
102 IMP 0.406977 0.84
103 3ZE 0.404494 0.772152
104 MZR 0.402778 0.838235
105 KT2 0.401786 0.828947
106 CFE 0.4 0.857143
Ligand no: 2; Ligand: GNP; Similar ligands found: 129
No: Ligand ECFP6 Tc MDL keys Tc
1 9GM 1 1
2 GNP 1 1
3 GDP 0.839506 0.973684
4 GP3 0.82716 0.948718
5 GTP 0.809524 0.973684
6 GNH 0.807229 0.986842
7 GCP 0.77907 0.948718
8 G1R 0.77907 0.961039
9 GSP 0.770115 0.925
10 5GP 0.756098 0.960526
11 G 0.756098 0.960526
12 G2R 0.747253 0.936709
13 GMV 0.747126 0.948718
14 GAV 0.714286 0.936709
15 GP2 0.712644 0.936709
16 G2P 0.711111 0.936709
17 Y9Z 0.708333 0.880952
18 GDD 0.690722 0.936709
19 GKE 0.690722 0.936709
20 GDC 0.690722 0.936709
21 G5P 0.686869 0.948718
22 GPG 0.684211 0.936709
23 GFB 0.683673 0.936709
24 GDR 0.683673 0.936709
25 GTG 0.683673 0.91358
26 GDP BEF 0.681319 0.911392
27 GKD 0.68 0.936709
28 JB2 0.68 0.936709
29 6CK 0.676768 0.91358
30 G3A 0.676768 0.948718
31 GTP MG 0.673913 0.935065
32 GDX 0.673267 0.948718
33 ALF 5GP 0.67033 0.86747
34 YGP 0.663265 0.879518
35 GPD 0.656863 0.902439
36 GDP AF3 0.645833 0.86747
37 GDP ALF 0.645833 0.86747
38 JB3 0.641509 0.925
39 DBG 0.640351 0.974359
40 G3D 0.638298 0.960526
41 G4P 0.625 0.960526
42 GMP 0.621951 0.857143
43 NGD 0.62037 0.936709
44 GGM 0.618182 0.925926
45 0O2 0.616162 0.960526
46 KB7 0.612903 0.807229
47 2MD 0.603604 0.870588
48 CAG 0.60177 0.904762
49 FEG 0.590909 0.858824
50 U2G 0.590909 0.91358
51 GDP 7MG 0.590476 0.888889
52 MGD 0.587719 0.870588
53 ZGP 0.585586 0.848837
54 CG2 0.580357 0.91358
55 KBD 0.568627 0.807229
56 ANP 0.568421 0.922078
57 PGD 0.567797 0.902439
58 MD1 0.567797 0.870588
59 3GP 0.56044 0.922078
60 TPG 0.558333 0.822222
61 GH3 0.55 0.948052
62 KBJ 0.54717 0.77907
63 FE9 0.546219 0.778947
64 GPX 0.539216 0.922078
65 G4M 0.539062 0.860465
66 DGI 0.536082 0.9
67 BGO 0.535088 0.901235
68 IDP 0.53125 0.947368
69 DGT 0.53 0.9
70 2GP 0.526882 0.935065
71 G1R G1R 0.520325 0.901235
72 QBQ 0.515152 0.960526
73 I2C FE2 CMO CMO 0.508197 0.811111
74 AGO 0.504202 0.91358
75 P2G 0.5 0.860759
76 G1G 0.5 0.902439
77 MGP 0.49505 0.936709
78 R5I 0.49505 0.922078
79 R7I 0.49505 0.922078
80 PGD O 0.492063 0.831461
81 6G0 0.490196 0.936709
82 P1G 0.489796 0.85
83 AKW 0.483051 0.869048
84 DG 0.474227 0.8875
85 DGP 0.474227 0.8875
86 IMP 0.463918 0.934211
87 G2Q 0.462963 0.936709
88 CZF 0.460784 0.909091
89 GPC 0.459677 0.858824
90 G C 0.459016 0.878049
91 GTA 0.448276 0.91358
92 G7M 0.444444 0.924051
93 MAP 0.439252 0.898734
94 B4P 0.434343 0.871795
95 ADP 0.434343 0.896104
96 AP5 0.434343 0.871795
97 A2D 0.43299 0.871795
98 AT4 0.43 0.8625
99 SGP 0.425743 0.807229
100 AU1 0.425743 0.922078
101 BA3 0.424242 0.871795
102 APC G U 0.423077 0.864198
103 C2E 0.423077 0.897436
104 35G 0.423077 0.909091
105 PCG 0.423077 0.909091
106 HEJ 0.421569 0.896104
107 ATP 0.421569 0.896104
108 ACQ 0.419048 0.873418
109 5GP 5GP 0.419048 0.860759
110 AQP 0.417476 0.896104
111 5FA 0.417476 0.896104
112 01G 0.417391 0.880952
113 UNP 0.415842 0.810127
114 AN2 0.415842 0.909091
115 6AD 0.415094 0.821429
116 M33 0.411765 0.860759
117 ITT 0.411765 0.846154
118 JSQ 0.409524 0.851852
119 HFD 0.409524 0.851852
120 ACP 0.407767 0.873418
121 KG4 0.407767 0.873418
122 6YZ 0.407407 0.873418
123 AR6 0.403846 0.871795
124 APR 0.403846 0.871795
125 A4P 0.403226 0.848837
126 UCG 0.402985 0.888889
127 M7G A2M G 0.4 0.791209
128 AD9 0.4 0.873418
129 AGS 0.4 0.851852
Similar Ligands (3D)
Ligand no: 1; Ligand: GMP; Similar ligands found: 397
No: Ligand Similarity coefficient
1 IMG 0.9977
2 2FA 0.9970
3 6CR 0.9884
4 FMC 0.9820
5 TBN 0.9806
6 FMB 0.9801
7 GNG 0.9798
8 IMH 0.9786
9 FM1 0.9779
10 9DI 0.9768
11 2FD 0.9768
12 A 0.9757
13 UA2 0.9720
14 5FD 0.9715
15 CL9 0.9714
16 A4D 0.9697
17 5CD 0.9686
18 5N5 0.9670
19 MDR 0.9661
20 5AD 0.9654
21 8OX 0.9653
22 MTI 0.9644
23 NWW 0.9638
24 6MD 0.9631
25 MTM 0.9612
26 FM2 0.9610
27 5ID 0.9608
28 FTU 0.9602
29 PRH 0.9595
30 EKH 0.9581
31 5NB 0.9579
32 TAL 0.9578
33 HPR 0.9577
34 8HG 0.9577
35 RPP 0.9572
36 3D1 0.9571
37 MTA 0.9568
38 Y3J 0.9560
39 3AD 0.9557
40 DBM 0.9550
41 MTP 0.9518
42 3BH 0.9513
43 AFX 0.9490
44 RFZ 0.9488
45 MTH 0.9475
46 5F1 0.9469
47 DCF 0.9463
48 5I5 0.9448
49 PUR 0.9441
50 EP4 0.9440
51 26A 0.9423
52 CDY 0.9413
53 THM 0.9408
54 ARJ 0.9400
55 NOC 0.9400
56 7D7 0.9386
57 NWQ 0.9371
58 F01 0.9354
59 MCF 0.9351
60 5UD 0.9338
61 HO4 0.9331
62 H7S 0.9306
63 7CI 0.9272
64 5BT 0.9265
65 ZAS 0.9264
66 0DN 0.9257
67 CC5 0.9255
68 GA2 0.9245
69 MCY 0.9240
70 EXX 0.9234
71 NEC 0.9226
72 DNB 0.9220
73 SCT 0.9187
74 3DH 0.9185
75 Z8B 0.9155
76 NNR 0.9144
77 NIR 0.9141
78 N8M 0.9141
79 5MD 0.9140
80 3DT 0.9135
81 ID2 0.9135
82 B86 0.9123
83 SGV 0.9121
84 ZYV 0.9114
85 M2T 0.9114
86 ZJB 0.9112
87 NEO 0.9111
88 PE2 0.9109
89 SA0 0.9103
90 TO1 0.9102
91 ZYW 0.9100
92 URI 0.9098
93 AOJ 0.9098
94 TMC 0.9098
95 IM5 0.9094
96 3RP 0.9092
97 8DA 0.9091
98 AHU 0.9085
99 CTN 0.9073
100 3L1 0.9069
101 BVD 0.9062
102 ACE TRP 0.9044
103 2QU 0.9025
104 9UL 0.9012
105 LLT 0.9012
106 D1M 0.9010
107 I5A 0.8998
108 92O 0.8995
109 LM7 0.8994
110 XYP XDN 0.8994
111 XDN XYP 0.8994
112 AOC 0.8989
113 KF5 0.8988
114 UX0 0.8984
115 X2M 0.8977
116 1Q4 0.8969
117 BGC OXZ 0.8967
118 38B 0.8967
119 LVY 0.8964
120 Z15 0.8957
121 2TU 0.8949
122 CMP 0.8941
123 A4V 0.8940
124 TR7 0.8937
125 XYP AHR 0.8936
126 6SZ 0.8932
127 A4G 0.8925
128 TIZ 0.8922
129 0Q2 0.8922
130 Z17 0.8922
131 DBS 0.8917
132 DUR 0.8916
133 DCZ 0.8915
134 QQX 0.8915
135 5V7 0.8913
136 QQY 0.8910
137 TIA 0.8907
138 DTE 0.8903
139 TYU 0.8903
140 IXG 0.8897
141 MPU 0.8896
142 IFM BGC 0.8895
143 71V 0.8891
144 XMP 0.8891
145 CTE 0.8884
146 HBI 0.8880
147 78P 0.8877
148 EZN 0.8875
149 885 0.8875
150 6ZW 0.8874
151 5P7 0.8873
152 5E4 0.8873
153 3CA 0.8871
154 SP1 0.8865
155 XYP XIF 0.8865
156 XIF XYP 0.8865
157 X29 0.8865
158 5E5 0.8865
159 EO7 0.8864
160 AZZ 0.8861
161 URD 0.8860
162 2L2 0.8860
163 5JT 0.8859
164 KWB 0.8854
165 CTD 0.8853
166 A3N 0.8853
167 7VF 0.8851
168 5F7 0.8849
169 AMP 0.8848
170 4GU 0.8846
171 Q11 0.8845
172 Q5M 0.8845
173 5AE 0.8844
174 4L2 0.8844
175 JMQ 0.8843
176 ACK 0.8842
177 N5O 0.8842
178 NEU 0.8838
179 OVE 0.8838
180 RP1 0.8836
181 TRP 0.8836
182 96Z 0.8836
183 BC3 0.8836
184 2QV 0.8834
185 3Y7 0.8832
186 H4B 0.8831
187 MFR 0.8831
188 IMU 0.8830
189 UUA 0.8830
190 2UD 0.8829
191 DXK 0.8827
192 TOP 0.8826
193 ELH 0.8824
194 ZIQ 0.8824
195 O9Q 0.8822
196 AV4 0.8818
197 B2L 0.8817
198 XYP XYS 0.8816
199 NQ7 0.8815
200 Y70 0.8811
201 DK4 0.8810
202 P2L 0.8810
203 Q4G 0.8809
204 GPK 0.8808
205 C0Y 0.8806
206 THU 0.8806
207 145 0.8798
208 MBY 0.8795
209 CGW 0.8795
210 CC6 0.8794
211 1FL 0.8790
212 PVQ 0.8788
213 AJ4 0.8786
214 75G 0.8785
215 GEO 0.8784
216 DIH 0.8784
217 SRA 0.8783
218 BIO 0.8782
219 4K2 0.8782
220 5BX 0.8781
221 28B 0.8781
222 6CG 0.8777
223 MIL 0.8776
224 0GA 0.8775
225 G30 0.8772
226 RVD 0.8771
227 SX3 0.8770
228 B2X 0.8767
229 CPW 0.8767
230 4AB 0.8766
231 96U 0.8766
232 PBQ 0.8763
233 LU2 0.8763
234 3WO 0.8762
235 3WN 0.8762
236 PIR 0.8762
237 OUA 0.8761
238 57D 0.8759
239 XYS XYP 0.8756
240 PVK 0.8755
241 OUB 0.8755
242 XYP XYP 0.8754
243 22L 0.8754
244 M01 0.8753
245 M02 0.8752
246 DBQ 0.8750
247 ZSP 0.8749
248 6J3 0.8747
249 6J9 0.8747
250 4P8 0.8746
251 NWD 0.8744
252 JO5 0.8744
253 NXB 0.8743
254 0J4 0.8742
255 KL2 0.8740
256 ID8 0.8740
257 3GC 0.8737
258 XYS XYS 0.8732
259 DTR 0.8730
260 DTK 0.8730
261 WS6 0.8730
262 XEV 0.8730
263 SOV 0.8728
264 HVE 0.8727
265 88R 0.8726
266 XFE 0.8726
267 H2B 0.8725
268 RE4 0.8723
269 8P3 0.8721
270 6TX 0.8719
271 BBY 0.8718
272 0SY 0.8717
273 H70 0.8716
274 LMS 0.8715
275 2DL 0.8714
276 TQU 0.8711
277 KP2 0.8710
278 LL1 0.8709
279 GN6 0.8709
280 IA2 0.8706
281 ITW 0.8705
282 581 0.8702
283 L3L 0.8702
284 5NN 0.8701
285 2GD 0.8701
286 NIY 0.8700
287 KMP 0.8700
288 XIL 0.8699
289 7AP 0.8696
290 JAK 0.8695
291 6XC 0.8695
292 ERJ 0.8693
293 3JC 0.8692
294 VAO 0.8691
295 JY4 0.8689
296 3QI 0.8688
297 CWD 0.8685
298 LG7 0.8685
299 3AK 0.8682
300 RR7 GLC 0.8682
301 8OP 0.8681
302 8OG 0.8680
303 MEX 0.8680
304 3GX 0.8678
305 FWD 0.8677
306 T3P 0.8675
307 3AM 0.8675
308 LTN 0.8675
309 DS8 0.8674
310 B52 0.8674
311 BRD 0.8669
312 BGC GLC 0.8669
313 AVX 0.8668
314 BHS 0.8665
315 SBI 0.8665
316 1KX 0.8663
317 3WJ 0.8661
318 CG8 0.8661
319 WCU 0.8658
320 S0G 0.8656
321 EXG 0.8655
322 SY4 0.8654
323 BWD 0.8654
324 2AM 0.8652
325 XDL XYP 0.8651
326 6U5 0.8649
327 CJZ 0.8644
328 ZEB 0.8643
329 FUC GAL 0.8641
330 SMI 0.8639
331 JOH 0.8638
332 EAJ 0.8635
333 56N 0.8633
334 39Z 0.8632
335 BB4 0.8631
336 FY8 0.8630
337 ETV 0.8629
338 0OK 0.8627
339 GLC GAL 0.8625
340 0HY 0.8624
341 6NZ 0.8622
342 IWD 0.8622
343 AGI 0.8621
344 VCE 0.8620
345 EAT 0.8620
346 CCV 0.8619
347 MUK 0.8618
348 QKU 0.8615
349 GAL GAL 0.8615
350 TMP 0.8611
351 0DF 0.8610
352 ER6 0.8610
353 EF2 0.8609
354 092 0.8608
355 CMU 0.8607
356 64I 0.8605
357 BGC BMA 0.8605
358 MUX 0.8604
359 AJ6 0.8602
360 B1T 0.8600
361 6OG 0.8600
362 94M 0.8594
363 9PP 0.8593
364 A7M 0.8591
365 38E 0.8589
366 TGW 0.8588
367 ML1 0.8587
368 W29 0.8587
369 B98 0.8586
370 JMS 0.8579
371 MAN BMA 0.8578
372 CX5 0.8578
373 C0H 0.8577
374 DDU 0.8577
375 93A 0.8572
376 BGC BGC 0.8572
377 51Y 0.8571
378 CUH 0.8569
379 22T 0.8567
380 KXN 0.8564
381 EXR 0.8564
382 HDU 0.8563
383 DHZ 0.8561
384 NCV 0.8550
385 Q2S 0.8549
386 CHQ 0.8549
387 2AX 0.8539
388 7A9 0.8537
389 JOB 0.8534
390 CUT 0.8533
391 EV2 0.8527
392 C2M 0.8527
393 0DJ 0.8520
394 GW3 0.8518
395 XMM 0.8517
396 IEE 0.8511
397 IQQ 0.8508
Ligand no: 2; Ligand: GNP; Similar ligands found: 41
No: Ligand Similarity coefficient
1 BEF GDP 0.9966
2 ALF GDP 0.9853
3 BEF ADP 0.9788
4 DTP 0.9719
5 ADP BEF 0.9564
6 ADP ALF 0.9518
7 GDP MG 0.9489
8 ADP AF3 0.9407
9 UTP 0.9203
10 ADP MG 0.9170
11 CTP 0.9164
12 ATF 0.9160
13 MGT 0.9145
14 P5A 0.9069
15 APC 0.8983
16 AMO 0.8940
17 DSZ 0.8934
18 SSA 0.8828
19 TSB 0.8826
20 A12 0.8814
21 ATP MG 0.8808
22 8X1 0.8806
23 PR8 0.8796
24 DAT 0.8750
25 5AL 0.8746
26 MGO 0.8726
27 NSS 0.8721
28 G5A 0.8710
29 3AT 0.8675
30 SRP 0.8665
31 SAM 0.8658
32 TAT 0.8655
33 A5A 0.8651
34 4AD 0.8639
35 KAA 0.8631
36 8DG 0.8607
37 VO4 ADP 0.8602
38 GCP G 0.8590
39 ADX 0.8588
40 ANP MG 0.8566
41 TTP 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AAQ; Ligand: ARU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3aaq.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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