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 = 0.189;
Atoms found LESS than expected: % Diff = 0.415;
Atoms found LESS than expected: % Diff = 0.774;
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: 144
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 COS 0.848 0.955056
6 CAO 0.848 0.944444
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 MLC 0.824427 0.977273
17 1HE 0.824427 0.955556
18 3HC 0.824427 0.988506
19 BCO 0.824427 0.977273
20 IVC 0.824427 0.988506
21 MCA 0.818182 0.966292
22 CAA 0.818182 0.988506
23 SOP 0.815385 0.955056
24 COK 0.815385 0.955056
25 SCA 0.81203 0.977273
26 MC4 0.81203 0.945652
27 A1S 0.810606 0.955056
28 COA 0.809524 0.977012
29 0T1 0.809524 0.954545
30 CMC 0.80916 0.955056
31 DCA 0.808 0.932584
32 HGG 0.80597 0.977273
33 COW 0.80597 0.966292
34 IRC 0.80597 0.988506
35 BYC 0.80597 0.977273
36 3CP 0.80597 0.955056
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 1CZ 0.782609 0.966292
51 2NE 0.782609 0.955556
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 DCC 0.776978 0.955556
57 5F9 0.776978 0.955556
58 UCC 0.776978 0.955556
59 MYA 0.776978 0.955556
60 ST9 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 SCD 0.762963 0.954545
67 CAJ 0.762963 0.933333
68 MCD 0.761194 0.933333
69 4KX 0.760563 0.966667
70 HDC 0.760563 0.955556
71 NMX 0.755556 0.884211
72 MRR 0.755245 0.955556
73 MRS 0.755245 0.955556
74 4CO 0.751773 0.944444
75 0FQ 0.751773 0.955056
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 01K 0.708609 0.955056
89 S0N 0.708333 0.933333
90 CCQ 0.708333 0.934783
91 CA3 0.694805 0.955056
92 COT 0.69281 0.955056
93 UCA 0.689873 0.955556
94 93P 0.66875 0.944444
95 CA5 0.6625 0.913979
96 COD 0.656716 0.965517
97 93M 0.648485 0.944444
98 5TW 0.62069 0.935484
99 4BN 0.62069 0.935484
100 OXT 0.609195 0.914894
101 HMG 0.607843 0.94382
102 COA PLM 0.589744 0.923077
103 PLM COA 0.589744 0.923077
104 COA MYR 0.589744 0.923077
105 JBT 0.585635 0.895833
106 BSJ 0.579545 0.923913
107 PAP 0.544715 0.793103
108 PPS 0.519685 0.736842
109 191 0.518987 0.886598
110 RFC 0.508982 0.955556
111 SFC 0.508982 0.955556
112 ACE SER ASP ALY THR NH2 COA 0.502645 0.912088
113 A3P 0.495935 0.781609
114 0WD 0.48 0.791209
115 PTJ 0.45 0.852273
116 3AM 0.435484 0.770115
117 PAJ 0.431655 0.863636
118 PUA 0.427673 0.822222
119 A22 0.427536 0.795455
120 A2D 0.421875 0.784091
121 YLC 0.421053 0.886364
122 MDE 0.420213 0.956044
123 48N 0.42 0.791209
124 3OD 0.41958 0.806818
125 AGS 0.41791 0.808989
126 SAP 0.41791 0.808989
127 ATR 0.41791 0.781609
128 ADP 0.412214 0.804598
129 A2R 0.410072 0.795455
130 AN2 0.409091 0.795455
131 OAD 0.405594 0.806818
132 NA7 0.405594 0.83908
133 BA3 0.40458 0.784091
134 ATP 0.402985 0.804598
135 YLB 0.402597 0.88764
136 B4P 0.401515 0.784091
137 AP5 0.401515 0.784091
138 ADQ 0.401408 0.786517
139 YLP 0.401316 0.866667
140 2A5 0.4 0.827586
141 AR6 0.4 0.784091
142 AQP 0.4 0.804598
143 5FA 0.4 0.804598
144 APR 0.4 0.784091
Ligand no: 2; Ligand: NAP; Similar ligands found: 127
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 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WAS; Ligand: COO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4was.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WAS; Ligand: NAP; Similar sites found: 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 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4WAS; Ligand: COO; Similar sites found: 99
This union binding pocket(no: 3) in the query (biounit: 4was.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4R78 AMP 0.03537 0.40924 1.2945
2 4GCZ FMN 0.01748 0.4044 1.64835
3 3B8Y ADA ADA ADA ADA 0.03869 0.40715 1.74419
4 4RM0 FUC NDG GAL 0.02948 0.42558 1.89873
5 2YGM GLA NAG GAL FUC 0.04009 0.40632 1.9774
6 1X9I G6Q 0.03084 0.40516 1.98676
7 4UMJ BFQ 0.03278 0.41329 2.02703
8 2C91 TLA 0.008131 0.44324 2.07101
9 5CQG 55C 0.01828 0.43266 2.1978
10 3QRY DMJ 0.03752 0.41176 2.1978
11 4R5M 4NO 0.003044 0.40689 2.1978
12 1R6B ADP 0.02882 0.40666 2.1978
13 5A7Y SAH 0.0301 0.41299 2.24359
14 2VGD XYP XYP 0.01027 0.42151 2.29358
15 3B9Q MLI 0.04475 0.40963 2.31788
16 1XJD STU 0.0145 0.40818 2.31884
17 5GZ6 NDP 0.01003 0.40946 2.45399
18 4I9B 1KA 0.02201 0.41286 2.47253
19 4B1V LAB 0.03291 0.4072 2.47253
20 2DBZ NAP 0.005418 0.40205 2.69461
21 4AU8 Z3R 0.0328 0.40728 2.7027
22 1KXP ATP 0.01771 0.40122 2.74725
23 3NJ4 AFX 0.02637 0.4004 2.74725
24 2CVQ NDP 0.002687 0.41403 2.75229
25 1SQS TLA 0.02557 0.42592 2.89256
26 4MDH NAD 0.003728 0.41101 2.99401
27 5MDH NAD 0.003676 0.41126 3.003
28 4AUA 4AU 0.009663 0.42317 3.02198
29 5KOD IAC 0.04298 0.41097 3.02198
30 3HKW IX6 0.02473 0.40662 3.02198
31 5D59 PHE 0.009191 0.43182 3.2967
32 5BU2 AMP 0.01629 0.42576 3.2967
33 4BQS K2Q 0.03786 0.40765 3.40909
34 1VM6 NAD 0.004853 0.4117 3.50877
35 4E5N NAD 0.00216 0.41256 3.63636
36 3WLE NAD 0.001569 0.40576 3.81232
37 4YSX E23 0.02386 0.42254 3.84615
38 4X7Q 3YR 0.02186 0.40928 3.84615
39 4JK3 NAD 0.003868 0.41303 3.861
40 3C0G 3AM 0.01763 0.41751 3.9886
41 3EXS 5RP 0.03257 0.40395 4.0724
42 4RQU NAD 0.0002616 0.45379 4.12088
43 4JE5 PLP 0.04408 0.40055 4.12088
44 4D4U FUC GAL NAG 0.04771 0.40225 4.12698
45 1CT9 AMP 0.03102 0.41229 4.3956
46 1U8X NAD 0.007349 0.40168 4.3956
47 4GKV NAD 0.00009236 0.45505 4.7619
48 1KEV NDP 0.0007334 0.42238 4.8433
49 4UYG 73B 0.03317 0.41577 5.09554
50 2XEM SSV 0.03843 0.40368 5.33333
51 1OW4 2AN 0.01613 0.42332 5.42636
52 5H81 NAP 0.00164 0.44096 5.76923
53 1YKF NAP 0.00165 0.41964 5.96591
54 2GZ3 NAP 0.001016 0.42503 6.04396
55 2DT5 NAD 0.0006589 0.43803 6.16114
56 1EZ4 NAD 0.006858 0.4029 6.28931
57 3AQT RCO 0.04294 0.40678 6.53061
58 4BVA NDP 0.001413 0.41958 6.56716
59 2AWN ADP 0.03935 0.40528 6.59341
60 1UNH IXM 0.01768 0.41386 8.65385
61 3TWO NDP 0.0001651 0.44302 8.90805
62 4LH7 1X8 0.02871 0.42001 8.97833
63 5AX9 4KT 0.02344 0.40141 9.09091
64 4PL8 ATP 0.01807 0.40081 9.58904
65 1CDO NAD 0.0003862 0.45369 9.61539
66 5HCN GCP 0.01522 0.42075 10.3448
67 1D1T NAD 0.0005495 0.43235 10.989
68 1P0F NAP 0.0004062 0.41515 11.2637
69 1ZOY UQ1 0.02827 0.41906 11.4286
70 5VKT NAP 0.0006031 0.43654 11.6022
71 1E3I CXF 0.0008016 0.41604 11.8132
72 1U3U BNF 0.0004039 0.40618 12.0879
73 1U3U NAD 0.0004039 0.40618 12.0879
74 2FZW NAD 0.002839 0.40402 12.9121
75 3GFB NAD 0.000739 0.4391 13.1429
76 2PBD ATP 0.0182 0.40068 13.9535
77 3IWD M2T 0.03322 0.41466 14.7059
78 1YQD NAP 0.0003564 0.43653 15.0273
79 5FI3 NAP 0.0005055 0.4395 16.5266
80 1YB5 NAP 0.000006845 0.49606 17.9487
81 2P0D I3P 0.006102 0.42325 19.3798
82 2QQC AG2 0.0399 0.41028 20.7547
83 2ZB3 NDP 0.000005207 0.5206 23.2295
84 5DOZ NDP 0.0006661 0.42652 24.5562
85 4JBI NDP 0.00006282 0.48974 25
86 2ZB4 NAP 0.000007018 0.48339 26.0504
87 2ZB4 5OP 0.000007121 0.47826 26.0504
88 3B6Z CO7 0.0003654 0.43898 26.0989
89 4RVU NDP 0.00001041 0.48945 27.1084
90 2DM6 IMN 0.0000002026 0.52483 28.2282
91 2DM6 NAP 0.000000334 0.52326 28.2282
92 4A0S NAP 0.000007891 0.50527 28.2967
93 5DP2 NAP 0.0001919 0.41362 28.655
94 4B7X NAP 0.000003798 0.50923 29.1667
95 3JV7 NAD 0.001886 0.4174 30.4348
96 3QWB NDP 0.000002227 0.52616 31.4371
97 1LLU NAD 0.00008474 0.4564 34.7953
98 4IDC 1XX 0.00004646 0.45002 38.253
99 4IDC NDP 0.00004646 0.45002 38.253
Pocket No.: 4; Query (leader) PDB : 4WAS; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4was.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4WAS; Ligand: NAP; Similar sites found: 125
This union binding pocket(no: 5) in the query (biounit: 4was.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LRE ADP 0.04094 0.40537 1.40845
2 3ITJ CIT 0.03902 0.42454 1.47929
3 3WLV AZA 0.04392 0.40798 1.60256
4 3BEO UDP 0.0169 0.41141 1.64835
5 4DPL NAP 0.003066 0.40923 1.67131
6 3B8Y ADA ADA ADA ADA 0.02881 0.41401 1.74419
7 4RM0 FUC NDG GAL 0.02929 0.42444 1.89873
8 5NGL NOJ BGC 0.01663 0.42672 1.92308
9 1UZ4 IFL 0.03614 0.40916 1.92308
10 2YGM GLA NAG GAL FUC 0.0356 0.40909 1.9774
11 2C91 TLA 0.01082 0.43573 2.07101
12 4R5M 4NO 0.0009173 0.42672 2.1978
13 4R5M NAP 0.003338 0.41032 2.1978
14 3QRY DMJ 0.04331 0.40832 2.1978
15 1XV5 UDP 0.02317 0.40476 2.1978
16 1P1M MET 0.01237 0.40259 2.1978
17 1R4W GSH 0.02283 0.41182 2.21239
18 5A7Y SAH 0.0291 0.41378 2.24359
19 3B9Q MLI 0.02361 0.40751 2.31788
20 1XJD STU 0.01739 0.40451 2.31884
21 1I0B PEL 0.02973 0.40834 2.40964
22 5GZ6 NDP 0.008927 0.41172 2.45399
23 4I9B 1KA 0.0175 0.4161 2.47253
24 4B1Y LAB 0.04077 0.40592 2.47253
25 4B1X LAB 0.04657 0.40281 2.47253
26 2DBZ NAP 0.003461 0.40971 2.69461
27 1EYQ NAR 0.03025 0.41288 2.7027
28 3NJ4 AFX 0.01658 0.40879 2.74725
29 2PUL ACP 0.02301 0.4049 2.74725
30 2CVQ NDP 0.003402 0.41 2.75229
31 1SQS TLA 0.03318 0.41852 2.89256
32 4I6H 1C8 0.02258 0.40219 2.92208
33 4MDH NAD 0.003591 0.41166 2.99401
34 5MDH NAD 0.003777 0.41078 3.003
35 4AUA 4AU 0.006924 0.43016 3.02198
36 4H4D 10E 0.02785 0.40742 3.09598
37 5BU2 AMP 0.01197 0.43759 3.2967
38 5D59 PHE 0.02636 0.40864 3.2967
39 4BQS K2Q 0.03434 0.40993 3.40909
40 1LOJ U 0.01195 0.43267 3.44828
41 1LOJ URI 0.0166 0.42555 3.44828
42 1VM6 NAD 0.001163 0.43736 3.50877
43 3NGL NAP 0.01395 0.40307 3.62319
44 4E5N NAD 0.001937 0.41437 3.63636
45 3WLE NAD 0.0003869 0.42718 3.81232
46 2FYF PLP 0.02851 0.41425 3.84615
47 4X7Q 3YR 0.01854 0.41284 3.84615
48 4JK3 NAD 0.002674 0.41955 3.861
49 5LD5 NAD 0.00662 0.41159 3.91061
50 3GLC R5P 0.03841 0.40028 4.0678
51 3EXS 5RP 0.03058 0.40887 4.0724
52 4RQU NAD 0.0001775 0.4604 4.12088
53 1R6N 434 0.03053 0.42109 4.2654
54 3CV2 OXL 0.007015 0.45248 4.3956
55 2BP1 FLC 0.005911 0.44257 4.3956
56 1CT9 AMP 0.02277 0.41946 4.3956
57 4UP4 NDG 0.03841 0.41222 4.3956
58 1U8X NAD 0.006681 0.40336 4.3956
59 4LCN GNG 0.03364 0.40323 4.56853
60 4CJN MUR 0.01956 0.41168 4.67033
61 4GKV NAD 0.00002253 0.47728 4.7619
62 1KEV NDP 0.0002411 0.43992 4.8433
63 1P7T PYR 0.009681 0.45744 4.94506
64 5D9X GSH 0.04677 0.40863 5.21739
65 1V8B NAD 0.001842 0.40331 5.21978
66 2XEM SSV 0.03434 0.40624 5.33333
67 4PPF FLC 0.03211 0.41248 5.42857
68 5H81 NAP 0.001553 0.44198 5.76923
69 4M26 AKG 0.01844 0.42972 5.76923
70 1JLX GAL A2G MBN 0.04685 0.40809 5.94059
71 1YKF NAP 0.00112 0.42615 5.96591
72 2GZ3 NAP 0.0003531 0.44195 6.04396
73 1K1Y MAL 0.01781 0.43928 6.04396
74 2DT5 NAD 0.0004689 0.44383 6.16114
75 1TZD ADP 0.04933 0.40613 6.18182
76 3AQT RCO 0.03699 0.41152 6.53061
77 5CDH TLA 0.02612 0.42006 6.54762
78 4BVA NDP 0.0007116 0.43091 6.56716
79 2AWN ADP 0.04385 0.40358 6.59341
80 1VBO MAN MAN MAN 0.0131 0.43924 6.71141
81 3BPX SAL 0.01126 0.44114 6.75676
82 3KB6 NAD 0.006852 0.40043 7.48503
83 4YMJ 4EJ 0.04837 0.406 7.56579
84 1T36 ORN 0.0304 0.41678 7.69231
85 5DZT AMP 0.04561 0.4071 7.69231
86 3FAL REA 0.01898 0.41233 7.89474
87 5M67 NAD 0.002952 0.40795 7.96703
88 5M67 ADE 0.003249 0.40642 7.96703
89 3DTU DXC 0.04692 0.40625 7.96703
90 5M67 3D1 0.003503 0.40521 7.96703
91 1UNH IXM 0.02009 0.4111 8.65385
92 3TWO NDP 0.0000879 0.4528 8.90805
93 5AX9 4KT 0.01425 0.41169 9.09091
94 1CDO NAD 0.00007629 0.4823 9.61539
95 3KO0 TFP 0.04756 0.40359 9.90099
96 1D1T NAD 0.0002752 0.4436 10.989
97 1JPA ANP 0.027 0.42162 11.2179
98 1P0F NAP 0.0002495 0.42399 11.2637
99 5VKT NAP 0.0001106 0.46501 11.6022
100 1E3I CXF 0.0002878 0.43171 11.8132
101 1U3U NAD 0.0002438 0.41468 12.0879
102 1U3U BNF 0.0002438 0.41468 12.0879
103 2FZW NAD 0.0004124 0.43438 12.9121
104 3GFB NAD 0.0005843 0.44318 13.1429
105 1YQD NAP 0.00006314 0.46424 15.0273
106 3EJ0 11X 0.04494 0.41444 15.3061
107 5FI3 NAP 0.00009811 0.46702 16.5266
108 1YB5 NAP 0.0000008321 0.52928 17.9487
109 2ZB3 NDP 0.00000241 0.53374 23.2295
110 5DOZ NDP 0.0000365 0.47301 24.5562
111 4JBI NDP 0.00003344 0.50105 25
112 2ZB4 NAP 0.000002446 0.49937 26.0504
113 2ZB4 5OP 0.000002706 0.4928 26.0504
114 3B6Z CO7 0.0006728 0.42906 26.0989
115 4RVU NDP 0.000007229 0.4952 27.1084
116 2DM6 IMN 0.00000007919 0.53894 28.2282
117 2DM6 NAP 0.0000001793 0.53273 28.2282
118 4A0S NAP 0.000004718 0.51376 28.2967
119 5DP2 NAP 0.00005469 0.43304 28.655
120 4B7X NAP 0.000001478 0.52434 29.1667
121 3JV7 NAD 0.0003845 0.4441 30.4348
122 3QWB NDP 0.000000699 0.5453 31.4371
123 1LLU NAD 0.00001622 0.48246 34.7953
124 4IDC NDP 0.00004895 0.44964 38.253
125 4IDC 1XX 0.00004895 0.44964 38.253
Pocket No.: 6; Query (leader) PDB : 4WAS; Ligand: COO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4was.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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