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Receptor
PDB id Resolution Class Description Source Keywords
2WOX 2.3 Å EC: 1.2.1.8 BETAINE ALDEHYDE DEHYDROGENASE FROM PSEUDOMONAS AERUGINOSA W NAD(P)H-CATALYTIC THIOL ADDUCT. PSEUDOMONAS AERUGINOSA OXIDOREDUCTASE ALDEHYDE OXIDATION NADPH COMPLEX
Ref.: NOVEL NADPH-CYSTEINE COVALENT ADDUCT FOUND IN THE A SITE OF AN ALDEHYDE DEHYDROGENASE. BIOCHEM.J. V. 439 443 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7PE A:1495;
A:1496;
B:1499;
B:1500;
C:1501;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
310.384 C14 H30 O7 CCOCC...
BME A:1600;
C:1600;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
GOL A:1494;
B:1490;
B:1495;
B:1496;
B:1497;
B:1498;
C:1495;
C:1496;
C:1498;
C:1499;
C:1500;
D:1494;
D:1495;
D:1496;
D:1497;
C:1497;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
K A:1492;
A:1493;
B:1493;
B:1501;
C:1492;
C:1493;
D:1492;
D:1493;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
39.098 K [K+]
NDP A:1491;
B:1491;
D:1491;
C:1491;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WOX 2.3 Å EC: 1.2.1.8 BETAINE ALDEHYDE DEHYDROGENASE FROM PSEUDOMONAS AERUGINOSA W NAD(P)H-CATALYTIC THIOL ADDUCT. PSEUDOMONAS AERUGINOSA OXIDOREDUCTASE ALDEHYDE OXIDATION NADPH COMPLEX
Ref.: NOVEL NADPH-CYSTEINE COVALENT ADDUCT FOUND IN THE A SITE OF AN ALDEHYDE DEHYDROGENASE. BIOCHEM.J. V. 439 443 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3ZQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 2WOX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ZQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 2WOX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5AC1 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
2 5L2O ic50 = 0.76 uM 6ZW C14 H17 N O2 CCN(CC)c1c....
3 5L2N ic50 = 2.8 uM 6ZU C18 H16 O5 S CC1=C(C(=O....
4 1BXS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5ABM - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
6 5L2M Ki = 170 nM 6ZY C22 H25 N O4 Cc1c(oc2c1....
7 4X4L ic50 = 4.6 uM 3XG C21 H25 N3 O3 S2 CCOC(=O)CS....
8 5AC0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 4WP7 ic50 = 0.8 uM 3SR C22 H30 N6 O4 CC(C)CCn1c....
10 4WB9 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 4WPN ic50 = 0.21 uM 3ST C19 H30 N6 O3 CC(C)CCn1c....
12 5AC2 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
13 4I9B - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 4I3X - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 5N5S Kd = 31 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 4PZ2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
17 1WNB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 3IWK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 4A0M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
20 4GNZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 3RHR Kd = 5.7 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
22 3RHJ Kd = 0.0073 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
23 4GO2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
24 2O2R - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
25 3RHL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 3RHO Kd = 0.26 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 3RHQ Kd = 9.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 2O2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 3JZ4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 1O01 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 2ONM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 2VLE - DZN C21 H20 O9 c1cc(ccc1C....
33 3INL - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
34 3SZ9 - I3E C11 H14 O CCc1ccc(cc....
35 4FR8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 1O04 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
37 3INJ - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
38 2ONP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 1O02 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 5L13 Ki = 19 nM 6ZE C17 H18 O3 CCCC1=C(c2....
41 1NZX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 4KWG ic50 = 2.4 uM 2AK C9 H6 Br N O2 Cc1cc2c(c(....
43 4KWF ic50 = 82 uM 3AK C15 H11 N O2 c1ccc(cc1)....
44 4FQF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 1NZZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 5X5U - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 2W8Q - SIN C4 H6 O4 C(CC(=O)O)....
48 2W8R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 1UXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50 1UXR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
51 1UXQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
52 2IMP - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
53 3ZQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
54 2WOX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
55 5IUW - IAC C10 H9 N O2 c1ccc2c(c1....
56 5IUV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
57 1O9J - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 4I8P - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 3IWJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 1T90 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 6ALJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 6B5G Kd = 0.26 uM CQY C21 H26 N4 O4 S CCOc1ccsc1....
63 6B5H Kd = 1.1 uM CU4 C24 H17 F N4 O3 S CS(=O)(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 172
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WOX; Ligand: NDP; Similar sites found with APoc: 190
This union binding pocket(no: 1) in the query (biounit: 2wox.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 1ZGA SAH 1.40056
3 1SES AMP 1.42518
4 1SES AHX 1.42518
5 4R84 CSF 1.43149
6 5MRH Q9Z 1.43149
7 3RKR NAP 1.52672
8 3CB2 GDP 1.68421
9 2IZ1 ATR 1.68776
10 5YJS SAL 1.79487
11 4WCX MET 1.875
12 5W6Y TRP 1.89873
13 5ZYN SIN 1.91083
14 5O5Y GLC 1.93966
15 3HQP OXL 2.04499
16 6BS6 GLC GLC GLC 2.04499
17 5FAW CHT 2.04499
18 5KJW 53C 2.10773
19 4XFR CIT 2.10773
20 1HXD BTN 2.18069
21 1BW9 PPY 2.24719
22 3LGS ADE 2.24719
23 4X1B MLI 2.24949
24 1C1X HFA 2.25352
25 4K79 GAL A2G 2.27273
26 3G89 SAM 2.40964
27 1XF1 CIT 2.45399
28 1ODJ GMP 2.55319
29 2UYQ SAM 2.58065
30 1ZOS MTM 2.6087
31 3T7S SAM 2.61194
32 1EJ4 M7G 2.63158
33 1V59 NAD 2.71967
34 3H8V ATP 2.73973
35 2WE0 UMP 2.7972
36 4WOE ADP 2.86299
37 5F8F SFG 2.91777
38 1KYQ NAD 2.91971
39 5L2R MLA 3.06748
40 5ZI9 FLC 3.07692
41 5F7J ADE 3.125
42 1FP2 SAH 3.125
43 2IVD ACJ 3.13808
44 3OKA GDD 3.14961
45 5HV7 RBL 3.21101
46 1HYH NAD 3.23625
47 4KIB SAH 3.36134
48 1RYO OXL 3.36391
49 1W8S FBP 3.42205
50 3EFS BTN 3.43348
51 4OOE FOM 3.46535
52 1W0O SIA 3.47648
53 1LCF OXL 3.47648
54 4G86 BNT 3.52113
55 4Z0H NAD 3.59281
56 1GPJ CIT 3.71287
57 5UAV NDP 3.72671
58 5UAV TFB 3.72671
59 4L80 OXL 3.73563
60 2IU8 PLM 3.74332
61 1RQL VSO 3.74532
62 1F9V ADP 3.7464
63 3OTI TYD 3.76884
64 5IFK HPA 3.84615
65 4A05 CBI 3.84615
66 1ZQ9 SAM 3.85965
67 4V3C C 3.86598
68 5JWI ARG GLU 3.88548
69 5EXK MET 3.92749
70 3QXV MTX 3.96825
71 5TQZ GLC 4
72 3LST SAH 4.02299
73 4UBS DIF 4.07125
74 3GDN MXN 4.08998
75 4Q86 AMP 4.08998
76 3V1Y NAD 4.1543
77 3FSY SCA 4.21687
78 1JAY F42 4.24528
79 5GQX GLC GLC GLC GLC 4.29448
80 3G2O SAM 4.34783
81 3HUN ZZ7 4.41501
82 4J4V SVR 4.43548
83 6GNO XDI 4.44444
84 1WDK NAD 4.49898
85 3EF0 ALF 4.56989
86 2IMG MLT 4.63576
87 5JE8 NAD 4.63576
88 1LSH PLD 4.70348
89 1NW4 IMH 4.71014
90 1VHW ADN 4.74308
91 1R18 SAH 4.84582
92 1C3X 8IG 4.88722
93 1SQF SAM 4.8951
94 2Z4T C5P 4.90798
95 3QSB 743 4.91803
96 4QAR ADE 4.97512
97 2XCU C5P 5.08021
98 2Z49 AMG 5.09259
99 2Z48 A2G 5.09259
100 2Z48 NGA 5.09259
101 2ZWI C5P 5.09383
102 5W75 SUC 5.10204
103 2ZUX RAM 5.11247
104 1CT9 AMP 5.11247
105 5DCH 1YO 5.20833
106 4JLS 3ZE 5.26316
107 4L9Z OXL 5.30973
108 1D4D SIN 5.31697
109 6BSW UDP 5.32544
110 5G48 1FL 5.34759
111 3I53 SAH 5.42169
112 3KYF 5GP 5GP 5.62771
113 3TKY SAH 5.70652
114 1VMK GUN 5.77617
115 1V8K ANP 5.85366
116 2UZH IPE 6.06061
117 6BVE PGA 6.12245
118 1G55 SAH 6.12245
119 2ZE3 AKG 6.18182
120 3ESS 18N 6.52174
121 3WCS MAN NAG GAL 6.69291
122 1FP1 SAH 6.72043
123 5LJI FMN 6.75676
124 5JGL SAM 6.92042
125 2VT3 ATP 6.97674
126 5EYW PGA 7.22892
127 1OFL NGK GCD 7.27651
128 2YK7 CSF 7.36196
129 1KYZ SAH 7.39726
130 5OCG 9R5 7.40741
131 3QPB URA 7.44681
132 2GMM MAN MAN 7.53968
133 1Q8O MAN MMA 7.53968
134 3TTC ADP 7.56646
135 2CJU PHX 7.9646
136 6FA4 D1W 8.09249
137 1YFS ALA 8.17204
138 1SQL GUN 8.21918
139 1O6B ADP 8.28402
140 4OOP DUP 8.43373
141 3DXY SAM 8.7156
142 3IWD M2T 8.82353
143 3RK0 AMP 8.86076
144 1J2Z SOG 8.88889
145 4FE2 AIR 9.01961
146 5N2D 8J8 9.02778
147 4OBW SAM 9.33852
148 2QHV OC9 9.52381
149 1T36 U 9.68586
150 2XYA 7L4 9.89011
151 3P48 DUP 10.2041
152 2JE7 XMM 10.4603
153 1LVW TYD 12.2034
154 5HWV MBN 12.3077
155 1EU1 GLC 12.4744
156 1IK4 PGH 12.5
157 5JFL NAD 12.6789
158 4NEC SAH 13.2576
159 2OL1 UMP 13.6054
160 4YSX MLI 14.1026
161 3O5N BR0 15.1786
162 5Y4R C2E 15.3061
163 1HE1 AF3 15.5556
164 1ZS6 ADP 16.568
165 4UEC MGT 16.6667
166 3KP6 SAL 18.543
167 1UYY BGC BGC 19.084
168 5DBV COA 20.4494
169 1U4L H1S 20.5882
170 3DZ6 M8E 20.8955
171 1EJ0 SAM 21.1111
172 1M26 GAL A2G 22.5564
173 5KHD C2E 24.1758
174 1EZ0 NAP 35.8824
175 4NS3 NAD 36.4008
176 3HAZ NAD 40.6953
177 3SZB I1E 42.4307
178 2Y5D NAP 43.0712
179 5KF6 NAD 43.3538
180 4YWV SSN 43.4409
181 4LH0 GLV 43.5583
182 4OE4 NAD 46.0123
183 1KY8 NAP 46.2168
184 5UCD NAP 47.4836
185 4ZUL UN1 47.6483
186 3VZ3 NAP 48.14
187 3VZ3 SSN 48.14
188 3EFV NAD 49.1342
189 2BJK NAD 49.8978
190 6FK3 PPI 49.8978
Pocket No.: 2; Query (leader) PDB : 2WOX; Ligand: NDP; Similar sites found with APoc: 82
This union binding pocket(no: 2) in the query (biounit: 2wox.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1Q19 SSC 1.22699
2 3E7S AT2 1.62413
3 3UBM COA 1.75439
4 4DMG SAM 1.78117
5 1ZDQ MSM 1.78571
6 2X1L MET 1.84049
7 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 1.84049
8 5AO7 NAG 1.90476
9 2G30 ALA ALA PHE 1.93798
10 2RDE C2E 1.99203
11 3LGS SAH 2.24719
12 1EWK GLU 2.24949
13 5T46 MGP 2.27273
14 1QPR PHT 2.46479
15 1EJH M7G 2.63158
16 6EGU 43Y 2.63653
17 3WQM B29 2.65781
18 4RF7 ARG 2.65849
19 2XOC ADP 2.68199
20 2AF6 BRU 2.71318
21 3F5A SIA GAL NAG 2.84553
22 4WOE 3S5 2.86299
23 1KZL CRM 2.88462
24 5KUT GDP 3.1746
25 3RGA LSB 3.18021
26 1O8B ABF 3.19635
27 5MST AMP 3.27198
28 5OCM NAP 3.43643
29 1VL1 CIT 3.44828
30 5W7K SAH 3.52564
31 5WXU FLC 3.54906
32 3CF6 SP1 3.68098
33 5E58 CPZ 3.88548
34 1R89 CTP 3.89016
35 4YCA NDP 4.08163
36 2FAH MLA 4.08998
37 2EB5 OXL 4.11985
38 5LNE A2G GAL 4.26829
39 5DNC ASN 4.29448
40 4R2M ANP 4.43038
41 2HIM ASN 4.46927
42 1B4N GUA 4.70348
43 6EXF LYS 5.10753
44 5NM7 GLY 5.26316
45 1H8P PC 5.50459
46 1YP4 ADP 5.54324
47 3CBC DBS 5.55556
48 1IND EOT 5.5814
49 5DYO FLU 5.66038
50 3LKF PC 5.68562
51 2GMV PEP 5.93047
52 3GU3 SAH 5.98592
53 5C79 PBU 6
54 5CQG 55C 6.13497
55 3KCC CMP 6.15385
56 5HWK BEZ 6.66667
57 2VJM COA 6.7757
58 2EG5 SAH 6.98925
59 2NV2 GLN 7.48299
60 3KIF GDL 7.54717
61 5NNS AKR 7.55556
62 3QH2 3NM 7.69231
63 2Z3U CRR 8
64 2Y65 ADP 8.21918
65 4TV1 36M 8.36653
66 5VYH FOL 8.74636
67 5FPX GLY SER SER HIS HIS HIS HIS HIS 8.84956
68 3F4F UMP 8.98204
69 1UPR 4IP 9.7561
70 2XG5 EC2 10.0917
71 2XG5 EC5 10.0917
72 5ZZ6 NAD 10.0962
73 5LWY OLA 10.2804
74 1VBO MAN MAN MAN 10.7383
75 5OVV ACE ILE GLU SER THR GLU ILE 11.3821
76 2OWZ CIT 12.6506
77 4RYV ZEA 14.1935
78 2P3I MNA 15.528
79 5Z49 RUB 15.8996
80 2QQC AG2 18.8679
81 1I7M CG 20.8955
82 1KQR MNA 24.581
Pocket No.: 3; Query (leader) PDB : 2WOX; Ligand: NDP; Similar sites found with APoc: 44
This union binding pocket(no: 3) in the query (biounit: 2wox.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZGS XMM 1.78971
2 2WDA L42 2.22222
3 1BC5 ACE ASN TRP GLU THR PHE 2.23048
4 1C1D PHE 2.25352
5 2H6T IVA VAL VAL STA ALA STA 2.35294
6 1TZJ A3B 2.36686
7 1XDS SAM 2.40642
8 1QZZ SAM 2.40642
9 4USI AKG 2.5974
10 4USI ATP 2.5974
11 1JT2 FER 2.61194
12 2AWN ADP 2.88714
13 2C3W GLC GLC GLC GLC 2.94118
14 4IX4 ADP 3.06748
15 3T1A 5MA 3.68098
16 1RJW ETF 3.83481
17 1OJ4 ANP 3.88693
18 2BTM PGA 3.96825
19 5OFI 9TQ 4.09836
20 4C25 13P 4.24528
21 6FTB M0E 4.28571
22 5GQX GLC GLC GLC GLC GLC GLC GLC 4.29448
23 2HIM ASP 4.46927
24 5TG5 JW8 4.4898
25 1TUU ADP 4.51128
26 4OB6 S2T 4.69208
27 2X1E X1E 5.60224
28 5TV6 PML 5.83333
29 3JU6 ARG 5.94595
30 2YPI PGA 6.07287
31 3KLL MAL 7.15746
32 3AI3 SOL 7.22433
33 1G51 AMP 7.41379
34 1Q8Q MAN MMA 7.53968
35 2D09 FLV 7.61671
36 1I1Q TRP 9.375
37 5TVF CGQ 9.47368
38 4F07 FAD 10.5263
39 3SK2 GRI 11.3636
40 2CJW GDP 11.4583
41 4XMF HSM 13.587
42 5LPG 71V 14.6341
43 1LNX URI 17.284
44 3ALT MLB 21.6561
Pocket No.: 4; Query (leader) PDB : 2WOX; Ligand: NDP; Similar sites found with APoc: 34
This union binding pocket(no: 4) in the query (biounit: 2wox.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 5WS9 OXL 1.47368
2 5VLQ ANP 1.63599
3 1BXG HCI 2.24719
4 3OQJ 3CX 2.33463
5 3PA8 621 2.3622
6 5YLF BGC 2.39521
7 5A0U CHT 2.45399
8 4GK9 MAN BMA MAN MAN MAN 2.50896
9 2OBM ADP 2.59366
10 1DNA CB3 2.65152
11 4KCT PYR 2.65849
12 4YUW 4JU 2.96053
13 4C2G ALA ALA ALA ALA 3.36323
14 2QHS OCA 3.37553
15 4EBZ NAG NAG NAG NAG 3.77358
16 1PDZ PGA 4.14747
17 1YXM ADE 4.29043
18 1BGV GLU 4.45434
19 2JK0 ASP 4.61538
20 3MWL 8OX 5.31401
21 2BS3 CIT 5.46875
22 1A8S PPI 5.49451
23 1GPM AMP 6.33947
24 3RZ3 U94 6.55738
25 5YBL AKG 7.64331
26 4G9N NGA 7.69231
27 4MG8 27J 8.23529
28 3LJU IP9 9.58549
29 3TD3 GLY 10.5691
30 4MBY BGC SIA GAL 11.1511
31 3GCM 5GP 12.1951
32 1L5Y BEF 13.5484
33 4URG C2E 16.1677
34 4OGQ UMQ 22.5806
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