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Receptor
PDB id Resolution Class Description Source Keywords
4WAS 1.7 Å EC: 1.3.1.10 STRUCTURE OF THE ETR1P/NADP/CROTONYL-COA COMPLEX CANDIDA TROPICALIS MITOCHONDRIAL FATTY ACID SYNTHESIS OXIDOREDUCTASE
Ref.: THE USE OF ENE ADDUCTS TO STUDY AND ENGINEER ENOYL-REDUCTASES. NAT.CHEM.BIOL. V. 11 398 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COO B:402;
A:402;
C:402;
Valid;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
submit data
835.608 C25 H40 N7 O17 P3 S CC=CC...
NAP C:401;
B:401;
A:401;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WAS 1.7 Å EC: 1.3.1.10 STRUCTURE OF THE ETR1P/NADP/CROTONYL-COA COMPLEX CANDIDA TROPICALIS MITOCHONDRIAL FATTY ACID SYNTHESIS OXIDOREDUCTASE
Ref.: THE USE OF ENE ADDUCTS TO STUDY AND ENGINEER ENOYL-REDUCTASES. NAT.CHEM.BIOL. V. 11 398 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5LB9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4WAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 5LBX - COO C25 H40 N7 O17 P3 S CC=CC(=O)S....
4 1GUF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5LB9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4WAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 5LBX - COO C25 H40 N7 O17 P3 S CC=CC(=O)S....
4 1GUF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5LB9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4WAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 5LBX - COO C25 H40 N7 O17 P3 S CC=CC(=O)S....
4 1GUF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COO; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 COO 1 1
2 1GZ 0.890625 0.988636
3 ACO 0.864 0.966292
4 3KK 0.850394 0.977273
5 CAO 0.848 0.944444
6 COS 0.848 0.955056
7 WCA 0.844444 0.977528
8 OXK 0.84375 0.977273
9 1VU 0.837209 0.966292
10 CO6 0.837209 0.977273
11 FYN 0.835938 0.977012
12 8Z2 0.833333 0.966667
13 CO7 0.832061 1
14 2MC 0.830769 0.956044
15 DAK 0.826087 0.966667
16 1HE 0.824427 0.955556
17 3HC 0.824427 0.988506
18 MLC 0.824427 0.977273
19 BCO 0.824427 0.977273
20 IVC 0.824427 0.988506
21 CAA 0.818182 0.988506
22 MCA 0.818182 0.966292
23 SOP 0.815385 0.955056
24 COK 0.815385 0.955056
25 MC4 0.81203 0.945652
26 SCA 0.81203 0.977273
27 A1S 0.810606 0.955056
28 0T1 0.809524 0.954545
29 COA 0.809524 0.977012
30 CMC 0.80916 0.955056
31 DCA 0.808 0.932584
32 COW 0.80597 0.966292
33 3CP 0.80597 0.955056
34 IRC 0.80597 0.988506
35 HGG 0.80597 0.977273
36 BYC 0.80597 0.977273
37 30N 0.804688 0.894737
38 FAQ 0.8 0.977273
39 BCA 0.8 0.966292
40 GRA 0.794118 0.977273
41 HXC 0.794118 0.955556
42 ETB 0.793651 0.9
43 AMX 0.790698 0.965517
44 TGC 0.788321 0.966292
45 HAX 0.78626 0.933333
46 2CP 0.785185 0.944444
47 SCO 0.784615 0.954545
48 CMX 0.784615 0.954545
49 CO8 0.782609 0.955556
50 2NE 0.782609 0.955556
51 1CZ 0.782609 0.966292
52 2KQ 0.779412 0.955556
53 COF 0.779412 0.934066
54 FAM 0.778626 0.933333
55 FCX 0.778626 0.923077
56 5F9 0.776978 0.955556
57 ST9 0.776978 0.955556
58 DCC 0.776978 0.955556
59 MYA 0.776978 0.955556
60 UCC 0.776978 0.955556
61 MFK 0.776978 0.955556
62 CA6 0.774436 0.867347
63 4CA 0.773723 0.944444
64 CIC 0.769784 0.955056
65 CS8 0.765957 0.945055
66 CAJ 0.762963 0.933333
67 SCD 0.762963 0.954545
68 MCD 0.761194 0.933333
69 HDC 0.760563 0.955556
70 4KX 0.760563 0.966667
71 NMX 0.755556 0.884211
72 MRS 0.755245 0.955556
73 MRR 0.755245 0.955556
74 0FQ 0.751773 0.955056
75 4CO 0.751773 0.944444
76 YNC 0.75 0.988636
77 0ET 0.746479 0.934066
78 01A 0.746479 0.913979
79 1CV 0.741259 0.977273
80 CA8 0.741007 0.886598
81 YE1 0.73913 0.94382
82 1HA 0.736486 0.955556
83 NHM 0.736111 0.934066
84 NHW 0.736111 0.934066
85 UOQ 0.736111 0.934066
86 HFQ 0.731034 0.934066
87 NHQ 0.722973 0.965909
88 F8G 0.715232 0.935484
89 01K 0.708609 0.955056
90 CCQ 0.708333 0.934783
91 S0N 0.708333 0.933333
92 7L1 0.705882 0.966292
93 CA3 0.694805 0.955056
94 COT 0.69281 0.955056
95 UCA 0.689873 0.955556
96 93P 0.66875 0.944444
97 CA5 0.6625 0.913979
98 COD 0.656716 0.965517
99 93M 0.648485 0.944444
100 4BN 0.62069 0.935484
101 5TW 0.62069 0.935484
102 OXT 0.609195 0.914894
103 HMG 0.607843 0.94382
104 COA PLM 0.589744 0.923077
105 PLM COA 0.589744 0.923077
106 JBT 0.585635 0.895833
107 BSJ 0.579545 0.923913
108 PAP 0.544715 0.793103
109 ASP ASP ASP ILE CMC NH2 0.54386 0.912088
110 PPS 0.519685 0.736842
111 191 0.518987 0.886598
112 SFC 0.508982 0.955556
113 RFC 0.508982 0.955556
114 ACE SER ASP ALY THR NH2 COA 0.5 0.912088
115 A3P 0.495935 0.781609
116 0WD 0.48 0.791209
117 PTJ 0.45 0.852273
118 3AM 0.435484 0.770115
119 PAJ 0.431655 0.863636
120 PUA 0.427673 0.822222
121 A22 0.427536 0.795455
122 A2D 0.421875 0.784091
123 YLC 0.421053 0.886364
124 MDE 0.420213 0.956044
125 48N 0.42 0.791209
126 3OD 0.41958 0.806818
127 ATR 0.41791 0.781609
128 SAP 0.41791 0.808989
129 AGS 0.41791 0.808989
130 ADP 0.412214 0.804598
131 A2R 0.410072 0.795455
132 AN2 0.409091 0.795455
133 NA7 0.405594 0.83908
134 OAD 0.405594 0.806818
135 BA3 0.40458 0.784091
136 ATP 0.402985 0.804598
137 HEJ 0.402985 0.804598
138 YLB 0.402597 0.88764
139 B4P 0.401515 0.784091
140 AP5 0.401515 0.784091
141 ADQ 0.401408 0.786517
142 YLP 0.401316 0.866667
143 AR6 0.4 0.784091
144 5FA 0.4 0.804598
145 APR 0.4 0.784091
146 AQP 0.4 0.804598
147 2A5 0.4 0.827586
Ligand no: 2; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WAS; Ligand: COO; Similar sites found with APoc: 58
This union binding pocket(no: 1) in the query (biounit: 4was.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2BL9 NDP 1.2605
2 2BL9 CP6 1.2605
3 1EU1 GLC 1.37363
4 4A2A ATP 1.92308
5 3KJS NAP 1.92308
6 2PTZ PAH 1.92308
7 1NZY BCA 2.23048
8 3BP1 GUN 2.41379
9 4I9B 1KA 2.47253
10 1GPM CIT 2.47253
11 1J3I WRA 2.5
12 1VAY AZA 3.13589
13 2NVA PL2 3.57143
14 3WLE NAD 3.81232
15 6GNA FAD 3.81944
16 2YCH ATP 4.12088
17 3NB0 G6P 4.3956
18 5ZZB ATP 4.41176
19 4GKV NAD 4.7619
20 4KBY C2E 4.83092
21 4AF5 CIT 5.78947
22 3HGM ATP 6.12245
23 4Y1B NAP 8.51648
24 5HSA FAS 8.51648
25 4J56 FAD 8.77193
26 1YQZ FAD 8.79121
27 3TWO NDP 8.90805
28 2JHF NAD 10.1648
29 1D1T NAD 10.989
30 1P0F NAP 11.2637
31 5VKT NAP 11.6022
32 1U3U BNF 12.0879
33 1U3U NAD 12.0879
34 2E7Z MGD 12.6374
35 2B5W NAP 12.8852
36 6H3O FAD 12.9121
37 1YQD NAP 15.0273
38 5FI3 NAP 16.5266
39 1YB5 NAP 17.9487
40 4W6Z 8ID 21.3256
41 2ZB3 NDP 23.2295
42 5DOZ NDP 24.5562
43 1R37 NAD 24.7839
44 4JBI NDP 25
45 3JYN NDP 25.5385
46 2ZB4 NAP 26.0504
47 2ZB4 5OP 26.0504
48 4RVU NDP 27.1084
49 2DM6 IMN 28.2282
50 2DM6 NAP 28.2282
51 4A0S NAP 28.2967
52 4B7X NAP 29.1667
53 3QWB NDP 31.4371
54 2J8Z NAP 33.3333
55 1LLU NAD 34.7953
56 1H2B NAJ 37.3259
57 4IDC NDP 38.253
58 4IDC 1XX 38.253
Pocket No.: 2; Query (leader) PDB : 4WAS; Ligand: COO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4was.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4WAS; Ligand: NAP; Similar sites found with APoc: 145
This union binding pocket(no: 3) in the query (biounit: 4was.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4DPL NAP 1.67131
2 2VCN ISZ 1.91571
3 3SBZ MLI 1.98413
4 4MP8 MLI 2.0649
5 4MP8 NAD 2.0649
6 5NUF NAD 2.10843
7 5NUE NAD 2.10843
8 3B9Q MLI 2.31788
9 4B1W LAB 2.47253
10 4B1V LAB 2.47253
11 4B1X LAB 2.47253
12 3ABI NAD 2.47253
13 1GV0 NAD 2.58065
14 3NJ4 NAD 2.74725
15 3K5I AIR 2.74725
16 2CVQ NDP 2.75229
17 5A1T NAI 2.93255
18 5A1T OXM 2.93255
19 5WBF LAC 2.96296
20 4MDH NAD 2.99401
21 5MDH NAD 3.003
22 4ZVV NAD 3.01205
23 4ZVV GN0 3.01205
24 2BHW NEX 3.01724
25 4PLT NAI 3.02115
26 4PLT OXM 3.02115
27 3OND ADN 3.02198
28 3OND NAD 3.02198
29 1HYE NAP 3.19489
30 5BU2 AMP 3.2967
31 1TB4 PEJ 3.2967
32 5O2J 2PO 3.2967
33 4BQS K2Q 3.40909
34 1LOJ URI 3.44828
35 1LOJ U 3.44828
36 5YU3 NAD 3.48837
37 5YU3 PRO 3.48837
38 5U5N NAD 3.58423
39 4E5N NAD 3.63636
40 1SOW NAD 3.65854
41 1JT1 MCO 3.80228
42 3WLE NAD 3.81232
43 4J4H 1J1 3.861
44 4J4H NAI 3.861
45 4JK3 NAD 3.861
46 1O6Z NAD 3.9604
47 4RQU NAD 4.12088
48 4PLG NAI 4.19162
49 4PLG OXM 4.19162
50 2CDC NAP 4.3956
51 2CDC XYP 4.3956
52 2CDC XYS 4.3956
53 4UP4 NDG 4.3956
54 4UP4 NAG 4.3956
55 1CT9 AMP 4.3956
56 5ZZB LAB 4.41176
57 5VGS 9A4 4.4586
58 2P39 SCR 4.51613
59 5YSI NCA 4.60526
60 4GKV NAD 4.7619
61 1KEV NDP 4.8433
62 3HQ9 OXL 5.21739
63 2ZJ1 NAD 5.21978
64 2ZJ1 ARJ 5.21978
65 1V8B NAD 5.21978
66 6F3N ADN 5.21978
67 6F3M NAD 5.21978
68 6F3N NAD 5.21978
69 1U1I NAD 5.49451
70 6AC9 ANP 5.49451
71 1S14 NOV 5.6701
72 1RM0 D6P 5.76923
73 5H81 NAP 5.76923
74 1RM0 NAI 5.76923
75 1YKF NAP 5.96591
76 2GZ3 NAP 6.04396
77 2DT5 NAD 6.16114
78 1EZ4 NAD 6.28931
79 4BVA T3 6.56716
80 4BVA NDP 6.56716
81 5ZZA LAB 6.61157
82 1VBO MAN MAN MAN 6.71141
83 3MN5 LAB 7.89474
84 5M67 NAD 7.96703
85 5M67 ADE 7.96703
86 5M67 3D1 7.96703
87 3DTU DXC 7.96703
88 2GSD NAD 7.96703
89 4Y1B NAP 8.51648
90 1T26 NAI 8.69565
91 1T26 GBD 8.69565
92 2A92 NAI 8.72274
93 3TWO NDP 8.90805
94 1B8U OAA 9.11854
95 1CDO NAD 9.61539
96 2NAD NAD 9.61539
97 2JHF NAD 10.1648
98 1KOL NAD 10.989
99 1D1T NAD 10.989
100 1P0F NAP 11.2637
101 1F06 NDP 11.5625
102 1F06 2NP 11.5625
103 5VKT NAP 11.6022
104 3CQO FUC 11.6041
105 1E3I CXF 11.8132
106 1U3U NAD 12.0879
107 1U3U BNF 12.0879
108 2DFV NAD 12.1037
109 3CH6 311 12.5874
110 3CH6 NAP 12.5874
111 2B5W NAP 12.8852
112 2FZW NAD 12.9121
113 3GFB NAD 13.1429
114 1F8F NAD 13.4615
115 2V5E SCR 14
116 1YQD NAP 15.0273
117 5FI3 NAP 16.5266
118 1YB5 NAP 17.9487
119 43CA NPO 18.5841
120 2P0D I3P 19.3798
121 4W6Z 8ID 21.3256
122 2ZB3 NDP 23.2295
123 5DOZ NDP 24.5562
124 1R37 NAD 24.7839
125 4JBI NDP 25
126 3JYN NDP 25.5385
127 2ZB4 NAP 26.0504
128 2ZB4 5OP 26.0504
129 3B6Z CO7 26.0989
130 4RVU NDP 27.1084
131 2DM6 NAP 28.2282
132 2DM6 IMN 28.2282
133 4A0S NAP 28.2967
134 5DP2 NAP 28.655
135 4B7X NAP 29.1667
136 1PL6 572 29.2135
137 1PL6 NAD 29.2135
138 5O9F 9ON 30.1136
139 5O9F NAD 30.1136
140 3QWB NDP 31.4371
141 2J8Z NAP 33.3333
142 1LLU NAD 34.7953
143 1H2B NAJ 37.3259
144 4IDC NDP 38.253
145 4IDC 1XX 38.253
Pocket No.: 4; Query (leader) PDB : 4WAS; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4was.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4WAS; Ligand: COO; Similar sites found with APoc: 162
This union binding pocket(no: 5) in the query (biounit: 4was.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 4R78 AMP 1.2945
2 4GCZ FMN 1.64835
3 4DPL NAP 1.67131
4 3B8Y ADA ADA ADA ADA 1.74419
5 4RM0 FUC NDG GAL 1.89873
6 2VCN ISZ 1.91571
7 4GPS CIT 1.92308
8 6H45 QEI 1.92308
9 2YGM GLA NAG GAL FUC 1.9774
10 3SBZ MLI 1.98413
11 1X9I G6Q 1.98676
12 3F7Z 34O 2
13 4UMJ BFQ 2.02703
14 2C91 TLA 2.07101
15 5NUF NAD 2.10843
16 5NUE NAD 2.10843
17 2GCG NDP 2.12121
18 5CQG 55C 2.1978
19 4R5M 4NO 2.1978
20 3QRY DMJ 2.1978
21 1R6B ADP 2.1978
22 6HKE MLT 2.20126
23 5A7Y SAH 2.24359
24 6G1P CIT 2.28571
25 2VGD XYP XYP 2.29358
26 3B9Q MLI 2.31788
27 1XJD STU 2.31884
28 1I0B PEL 2.40964
29 5GZ6 NDP 2.45399
30 4B1V LAB 2.47253
31 3G5N PB2 2.47253
32 5N2I NAP 2.58621
33 5XH2 NPO 2.67176
34 2DBZ NAP 2.69461
35 4AU8 Z3R 2.7027
36 4LHD GLY 2.74725
37 3T3Z 9PL 2.74725
38 1KXP ATP 2.74725
39 3NJ4 AFX 2.74725
40 2CVQ NDP 2.75229
41 5LX9 OLB 2.8169
42 1SQS TLA 2.89256
43 5A1T NAI 2.93255
44 5A1T OXM 2.93255
45 1DIG NAP 2.94118
46 4MDH NAD 2.99401
47 5MDH NAD 3.003
48 4CP8 MLI 3.02198
49 4AUA 4AU 3.02198
50 5KOD IAC 3.02198
51 4UX9 ANP 3.02198
52 5OSW DIU 3.02198
53 3HKW IX6 3.02198
54 3OND NAD 3.02198
55 3OND ADN 3.02198
56 5OVC ACE GLU ALA GLN THR ARG LEU 3.125
57 1B74 DGN 3.14961
58 5TC4 NAD 3.16456
59 1HYE NAP 3.19489
60 6GW4 CHO 3.25733
61 5BU2 AMP 3.2967
62 5EXK 5AD 3.32326
63 4BQS K2Q 3.40909
64 1LOJ URI 3.44828
65 1VM6 NAD 3.50877
66 3NGL NAP 3.62319
67 4E5N NAD 3.63636
68 6GIN IR2 3.65448
69 5F1V 3VN 3.7037
70 4XJ2 FMN 3.7234
71 5GQX GLC GLC GLC GLC GLC GLC GLC 3.84615
72 4YSX E23 3.84615
73 4X7Q 3YR 3.84615
74 2XYA 7L4 3.84615
75 4JK3 NAD 3.861
76 3LTW HLZ 3.92857
77 1O6Z NAD 3.9604
78 3C0G 3AM 3.9886
79 3EXS 5RP 4.0724
80 4RQU NAD 4.12088
81 4JE5 PLP 4.12088
82 4D4U FUC GAL NAG 4.12698
83 1OIK AKG 4.31894
84 1CT9 AMP 4.3956
85 2CDC XYP 4.3956
86 1U8X NAD 4.3956
87 2CDC XYS 4.3956
88 2CDC NAP 4.3956
89 3LL9 ADP 4.46097
90 6FFK D7Z 4.57516
91 5YSI NCA 4.60526
92 1W3R PYR 4.62963
93 3HNC TTP 4.67033
94 1LTH FBP 4.70219
95 1KEV NDP 4.8433
96 6DCH CHT 4.90798
97 4UYG 73B 5.09554
98 1J49 NAD 5.1051
99 3HQ9 OXL 5.21739
100 5Z20 NAI 5.21739
101 1O0S NAI 5.21978
102 1V8B NAD 5.21978
103 2XEM SSV 5.33333
104 1P9P SAH 5.36398
105 2WG9 OCA 5.38462
106 1OW4 2AN 5.42636
107 1NXJ GLV 5.46448
108 6AC9 ANP 5.49451
109 6G47 SIA 5.74163
110 5H81 NAP 5.76923
111 2YFO GLA 5.76923
112 2YFO GAL 5.76923
113 1YKF NAP 5.96591
114 2GZ3 NAP 6.04396
115 2DT5 NAD 6.16114
116 4WNB 4BN 6.20155
117 1EZ4 NAD 6.28931
118 3AQT RCO 6.53061
119 4BVA NDP 6.56716
120 2AWN ADP 6.59341
121 4GNC ASO 6.68896
122 5EES NAP 7.28745
123 3O0G 3O0 7.38255
124 6F92 MVL 7.41758
125 1SQL GUN 7.53425
126 3BAZ NAP 7.80781
127 5LQ8 GB 8.15603
128 6GU6 1QK 8.33333
129 1UNH IXM 8.65385
130 2A92 NAI 8.72274
131 4LH7 1X8 8.97833
132 5AX9 4KT 9.09091
133 1B8U NAD 9.11854
134 4JLV ADP 9.29368
135 4PL8 ATP 9.58904
136 1CDO NAD 9.61539
137 5HCN GCP 10.3448
138 1VKF CIT 10.6383
139 1ZOY UQ1 11.4286
140 5VNB ALA THR ALY ALA ALA ARG ALY SER ALA PRO 11.4865
141 3E81 SLB 11.5854
142 1E3I CXF 11.8132
143 2DFV NAD 12.1037
144 4JNJ BTN 12.1739
145 1DL7 NCH 12.5
146 2FZW NAD 12.9121
147 3GFB NAD 13.1429
148 1F8F NAD 13.4615
149 2PBD ATP 13.9535
150 2V5E SCR 14
151 5C1M CLR 14.4
152 3IWD M2T 14.7059
153 4JLS 3ZE 15.1316
154 43CA NPO 18.5841
155 3N8K D1X 18.6047
156 2P0D I3P 19.3798
157 4PB2 5UD 19.8113
158 2QQC AG2 20.7547
159 4NM5 ADP 20.8333
160 3B6Z CO7 26.0989
161 5DP2 NAP 28.655
162 1PL6 NAD 29.2135
Pocket No.: 6; Query (leader) PDB : 4WAS; Ligand: NAP; Similar sites found with APoc: 130
This union binding pocket(no: 6) in the query (biounit: 4was.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4R78 AMP 1.2945
2 1EU1 GLC 1.37363
3 3ITJ CIT 1.47929
4 3BEO UDP 1.64835
5 3B8Y ADA ADA ADA ADA 1.74419
6 4RM0 FUC NDG GAL 1.89873
7 4LOC OXM 1.92308
8 2YGM GLA NAG GAL FUC 1.9774
9 1X9I G6Q 1.98676
10 3F7Z 34O 2
11 2C91 TLA 2.07101
12 2GCG NDP 2.12121
13 4R5M 4NO 2.1978
14 3QRY DMJ 2.1978
15 1XV5 UDP 2.1978
16 5A7Y SAH 2.24359
17 1XJD STU 2.31884
18 1I0B PEL 2.40964
19 3BP1 GUN 2.41379
20 5GZ6 NDP 2.45399
21 3LA3 2FT 2.46914
22 4I9B 1KA 2.47253
23 1GPM CIT 2.47253
24 3G5N PB2 2.47253
25 1GUZ NAD 2.58065
26 5N2I NAP 2.58621
27 3WBF NAP 2.62295
28 2DBZ NAP 2.69461
29 4AU8 Z3R 2.7027
30 4LHD GLY 2.74725
31 3WIR BGC 2.74725
32 5M90 JIF 2.74725
33 3NJ4 AFX 2.74725
34 1SQS TLA 2.89256
35 1DIG NAP 2.94118
36 4AUA 4AU 3.02198
37 4UX9 ANP 3.02198
38 3HKW IX6 3.02198
39 4BG4 ARG 3.08989
40 4H4D 10E 3.09598
41 5X80 SAL 3.125
42 1B74 DGN 3.14961
43 5TC4 NAD 3.16456
44 2HK9 SKM 3.27273
45 4ZGS NAD 3.2967
46 5EXK 5AD 3.32326
47 1VM6 NAD 3.50877
48 3WSG CIT 3.57143
49 5DMZ ADP 3.57143
50 3NGL NAP 3.62319
51 6GIN IR2 3.65448
52 1F4F TP3 3.78788
53 1BQ1 CB3 3.78788
54 2XYA 7L4 3.84615
55 6APL C5P 3.84615
56 2FYF PLP 3.84615
57 4X7Q 3YR 3.84615
58 3CIF G3H 3.89972
59 5LD5 NAD 3.91061
60 3LTW HLZ 3.92857
61 3EXS 5RP 4.0724
62 1R6N 434 4.2654
63 6BII NAP 4.3956
64 1U8X NAD 4.3956
65 3LL9 ADP 4.46097
66 6FFK D7Z 4.57516
67 1W3R PYR 4.62963
68 6CZY PMP 4.69613
69 6DCH CHT 4.90798
70 5X8I SQZ 4.91329
71 1SZO CAX 5.05837
72 1J49 NAD 5.1051
73 5Z20 NAI 5.21739
74 5D9X GSH 5.21739
75 1O0S NAI 5.21978
76 5CSS G3P 5.30973
77 2XEM SSV 5.33333
78 4GN8 ASO 5.35117
79 1P9P SAH 5.36398
80 1OW4 2AN 5.42636
81 1NXJ GLV 5.46448
82 5C9P FUC 5.49451
83 1OCU PIB 5.55556
84 3L4S NAD 5.65476
85 5AOV NAP 5.65476
86 3L4S 3PG 5.65476
87 4M26 AKG 5.76923
88 2YFO GLA 5.76923
89 2YFO GAL 5.76923
90 1T3D CYS 5.88235
91 1K1Y MAL 6.04396
92 4MCC 21X 6.09756
93 3HGM ATP 6.12245
94 4WNB 4BN 6.20155
95 4EPL JAI 6.31868
96 3AQT RCO 6.53061
97 2AWN ADP 6.59341
98 3BPX SAL 6.75676
99 1GXS BEZ 6.96203
100 4IDT T28 7.02247
101 5MB4 NAG 7.14286
102 5EES NAP 7.28745
103 3O0G 3O0 7.38255
104 4NKW PLO 7.41758
105 6F92 MVL 7.41758
106 3KB6 NAD 7.48503
107 1SQL GUN 7.53425
108 1T36 ORN 7.69231
109 3BAZ NAP 7.80781
110 3FAL REA 7.89474
111 5LQ8 GB 8.15603
112 4TQK NAG 8.24176
113 6GU6 1QK 8.33333
114 4R38 RBF 8.57143
115 1UNH IXM 8.65385
116 1Q1Y BB2 8.90052
117 5AX9 4KT 9.09091
118 1B8U NAD 9.11854
119 5K7U SAM 9.33333
120 2XHK AKG 9.90991
121 2XKO AKG 10.1124
122 1VKF CIT 10.6383
123 5ENZ UDP 10.7143
124 3JQA DX4 12.1528
125 4JNJ BTN 12.1739
126 5C1M CLR 14.4
127 3N8K D1X 18.6047
128 4NM5 ADP 20.8333
129 2XN2 GLA 21.7033
130 3T03 3T0 38.8889
Pocket No.: 7; Query (leader) PDB : 4WAS; Ligand: NAP; Similar sites found with APoc: 67
This union binding pocket(no: 7) in the query (biounit: 4was.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 3LRE ADP 1.40845
2 3WLV AZA 1.60256
3 2Y65 ADP 1.64835
4 5NGL NOJ BGC 1.92308
5 3H2K BOG 1.92308
6 4L77 CNL 1.92308
7 1UZ4 IFL 1.92308
8 1YS4 NAP 1.9774
9 1DRV A3D 2.1978
10 4R5M NAP 2.1978
11 2RH1 CLR 2.1978
12 1P1M MET 2.1978
13 1R4W GSH 2.21239
14 5EO8 TFU 2.2508
15 6G1P CIT 2.28571
16 2JL1 NAP 2.43902
17 2O4C NAD 2.47253
18 2KIN ADP 2.52101
19 1EYQ NAR 2.7027
20 1ZFJ IMP 2.74725
21 2PUL ACP 2.74725
22 1LUA NAP 2.78746
23 4I6H 1C8 2.92208
24 1GQ2 NAP 3.02198
25 5ZAI COA 3.0888
26 1VAY AZA 3.13589
27 4KFU ACP 3.30189
28 1BG2 ADP 4
29 3GLC R5P 4.0678
30 3I7S PYR 4.10959
31 1OIK AKG 4.31894
32 3CV2 OXL 4.3956
33 2BP1 FLC 4.3956
34 4UP4 GAL NAG 4.3956
35 5NM7 GLY 4.51128
36 4LCN GNG 4.56853
37 3A51 VDY 4.67033
38 4CJN MUR 4.67033
39 3HCH RSM 4.79452
40 2A8Y MTA 4.81482
41 1P7T PYR 4.94506
42 1OMO NAD 4.96894
43 1HYH NAD 5.17799
44 3C1O NAP 5.29595
45 4PPF FLC 5.42857
46 2ZWI C5P 5.49451
47 1H8P PC 5.50459
48 1JLX GAL A2G MBN 5.94059
49 1TZD ADP 6.18182
50 1WP4 NDP 6.22837
51 5V3Y 5V8 6.29371
52 5OJY CIT 6.29921
53 5CDH TLA 6.54762
54 1TZJ A3B 7.10059
55 4JP3 CIT 7.53138
56 4YMJ 4EJ 7.56579
57 5DZT AMP 7.69231
58 2V7B BEZ 7.96703
59 6F3G CJN 8.47458
60 3KO0 TFP 9.90099
61 1JPA ANP 11.2179
62 5VNB ALA THR ALY ALA ALA ARG ALY SER ALA PRO 11.4865
63 4DOO DAO 12.1951
64 1NVT NAP 13.5889
65 5C1M 4VO 14.4
66 3EJ0 11X 15.3061
67 6A5Y 9CR 43.75
Pocket No.: 8; Query (leader) PDB : 4WAS; Ligand: COO; Similar sites found with APoc: 74
This union binding pocket(no: 8) in the query (biounit: 4was.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 4MRP GSH 1.0989
2 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 1.36054
3 5W6Y TRP 1.58228
4 5B0I BOG 1.74927
5 3I9U DTU 1.90114
6 3H2K BOG 1.92308
7 5NGL NOJ BGC 1.92308
8 2IOR ADP 2.12766
9 5EZ1 ICB 2.16606
10 6F90 MVL 2.1978
11 4CSD MFU 2.20588
12 1R4W GSH 2.21239
13 5EO8 TFU 2.2508
14 1TV5 N8E 2.25734
15 5UC4 83S 2.27273
16 1EYQ NAR 2.7027
17 2HHP FLC 2.74725
18 4G86 BNT 2.8169
19 4I6H 1C8 2.92208
20 5WBF LAC 2.96296
21 2BHW NEX 3.01724
22 5F7J ADE 3.125
23 1Q7E MET 3.2967
24 1LOJ U 3.44828
25 2HFK E4H 3.44828
26 5IUY BOG 3.57143
27 5X30 HCS 3.57143
28 1B4N GUA 3.84615
29 5X3R 7Y3 3.90244
30 3P7I P7I 4.36137
31 2BP1 FLC 4.3956
32 5ZZB LAB 4.41176
33 4QO5 NAG 4.67033
34 2O1V ADP 4.67033
35 6DF7 G9V 4.79042
36 2VAR KDF 4.79233
37 2VAR KDG 4.79233
38 2A8Y MTA 4.81482
39 5D9X GSH 5.21739
40 6CB2 OLC 5.46075
41 5YAK FMN 6.06061
42 1TZD ADP 6.18182
43 6D28 NEC 6.22711
44 5OJY CIT 6.29921
45 1VBO MAN MAN MAN 6.71141
46 3BPX SAL 6.75676
47 4OGQ 7PH 6.875
48 1TZJ A3B 7.10059
49 5MB4 NAG 7.14286
50 6A0S NDP 7.53012
51 4JP3 CIT 7.53138
52 1YC4 43P 7.69231
53 1T36 ORN 7.69231
54 3MN5 LAB 7.89474
55 2V7B BEZ 7.96703
56 3DTU DXC 7.96703
57 2D5X L35 8.51064
58 5TVI MYR 8.69565
59 4LAM 5CU 9.06593
60 2AJ4 ANP 9.06593
61 2F2G HMH 9.50226
62 4URX FK1 9.61539
63 3KO0 TFP 9.90099
64 1JPA ANP 11.2179
65 4DOO DAO 12.1951
66 1YRX FMN 14.0496
67 3EJ0 11X 15.3061
68 4RJD TFP 16.6667
69 4V1F BQ1 22.093
70 4URN NOV 27.1111
71 3OLL EST 36.8421
72 5HYR EST 38.4615
73 5DXE EST 38.4615
74 5WGQ EST 46.1538
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