Receptor
PDB id Resolution Class Description Source Keywords
4KQW 1.39 Å EC: 1.1.1.86 THE STRUCTURE OF THE SLACKIA EXIGUA KARI IN COMPLEX WITH NAD SLACKIA EXIGUA ROSSMANN FOLD KETOL-ACID REDUCTOISOMERASE ACETOHYDROXYACIDISOMEROREDUCTASE OXIDOREDUCTASE
Ref.: GENERAL APPROACH TO REVERSING KETOL-ACID REDUCTOISO COFACTOR DEPENDENCE FROM NADPH TO NADH. PROC.NATL.ACAD.SCI.USA V. 110 10946 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:404;
B:405;
A:405;
B:404;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NAP A:401;
B:402;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
TLA B:403;
A:403;
B:401;
A:402;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
150.087 C4 H6 O6 [C@@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KQW 1.39 Å EC: 1.1.1.86 THE STRUCTURE OF THE SLACKIA EXIGUA KARI IN COMPLEX WITH NAD SLACKIA EXIGUA ROSSMANN FOLD KETOL-ACID REDUCTOISOMERASE ACETOHYDROXYACIDISOMEROREDUCTASE OXIDOREDUCTASE
Ref.: GENERAL APPROACH TO REVERSING KETOL-ACID REDUCTOISO COFACTOR DEPENDENCE FROM NADPH TO NADH. PROC.NATL.ACAD.SCI.USA V. 110 10946 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4KQX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4KQW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4KQX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4KQW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4XDY - HIO C5 H9 N O4 CC(C)N(C(=....
2 5E4R - 40E C5 H9 N O3 CC(C)NC(=O....
3 4XDZ - 40E C5 H9 N O3 CC(C)NC(=O....
4 4KQX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 4KQW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 4TSK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 4KQW; Ligand: NAP; Similar sites found: 247
This union binding pocket(no: 1) in the query (biounit: 4kqw.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3TY5 ATP 0.02719 0.4095 1.14286
2 3OA2 NAD 0.00523 0.40038 1.25786
3 2X7I CIT 0.02072 0.4156 1.2987
4 1CDO NAD 0.001949 0.42273 1.42857
5 4GKV NAD 0.0007001 0.42057 1.4881
6 1BW9 NAD 0.00069 0.4548 1.71429
7 1D1T NAD 0.00084 0.42292 1.71429
8 1C1X NAD 0.001982 0.42243 1.71429
9 2B5W NAP 0.001237 0.40821 1.71429
10 1LJ8 NAD 0.00843 0.40769 1.71429
11 1M2W NAD 0.008197 0.40539 1.71429
12 3WLE NAD 0.001594 0.40117 1.75953
13 1SOW NAD 0.00312 0.40176 1.82927
14 5X20 NAD 0.0004041 0.45371 1.92308
15 2I3G NAP 0.0005867 0.43153 2
16 3SQP FAD 0.01564 0.42388 2
17 2WPF WPF 0.007458 0.42127 2
18 2WPF FAD 0.007398 0.42006 2
19 1VBH PEP 0.04851 0.40569 2
20 1E3I CXF 0.0015 0.4021 2
21 4HNN LYS 0.02186 0.42449 2.02312
22 4RDH AMP 0.002876 0.44621 2.08333
23 4RDI ATP 0.004937 0.42761 2.08333
24 9LDB NAD 0.003015 0.4047 2.10843
25 1V6A TRE 0.04713 0.40303 2.10843
26 4D79 ATP 0.001909 0.44656 2.17391
27 1LTH NAD 0.00152 0.43327 2.19436
28 4YEE 4CQ 0.03122 0.41501 2.22222
29 2AG8 NAP 0.0002165 0.48084 2.28137
30 3UN3 G16 0.004115 0.41685 2.28571
31 4OOE NDP 0.004712 0.40725 2.28571
32 2B4R NAD 0.000499 0.43418 2.31884
33 2B4R AES 0.001589 0.41784 2.31884
34 3V1Y NAD 0.0005134 0.44608 2.37389
35 3L4S 3PG 0.001349 0.41276 2.38095
36 3L4S NAD 0.002143 0.40782 2.38095
37 4ZNO SUC 0.01897 0.40381 2.38806
38 3KB6 NAD 0.002298 0.41703 2.39521
39 3H8V ATP 0.0004105 0.47718 2.39726
40 1DSS NAD 0.0002681 0.46102 2.4024
41 5XQL C2E 0.04519 0.40268 2.4055
42 1YQD NAP 0.0002902 0.43715 2.45902
43 5VKT NAP 0.0005305 0.43611 2.48619
44 4CJX NAP 0.002808 0.41918 2.50784
45 4UP3 NDP 0.002446 0.43101 2.54777
46 3T31 FAD 0.00155 0.42716 2.57143
47 3T31 DCQ 0.001827 0.42599 2.57143
48 1BZL FAD 0.01008 0.41495 2.57143
49 5KVS NAP 0.004361 0.41414 2.57143
50 1XKV ATP 0.02796 0.40193 2.57143
51 1RSG FAD 0.004082 0.40153 2.57143
52 1P77 ATR 0.0004929 0.51123 2.57353
53 3CMC NAD 0.004141 0.41776 2.69461
54 1WP4 NDP 0.00008775 0.47323 2.76817
55 2CVZ NDP 0.0001612 0.46636 2.76817
56 5H81 NAP 0.00005231 0.50328 2.85714
57 5CAE COA 0.0003616 0.4593 2.85714
58 5LD5 NAD 0.001469 0.43717 2.85714
59 3DKP ADP 0.01893 0.41763 2.85714
60 1P0F NAP 0.001168 0.41761 2.85714
61 4R08 URI 0.01528 0.41488 2.85714
62 2GV8 NDP 0.004959 0.41181 2.85714
63 5CAE SIN 0.001754 0.40859 2.85714
64 1LFW AEP 0.03654 0.40283 2.85714
65 3JV7 NAD 0.001018 0.42525 2.89855
66 1YJQ NAP 0.0002578 0.43903 2.9703
67 5D4V SAH 0.007186 0.41071 2.98507
68 2AHR NAP 0.0005611 0.43518 3.0888
69 4JK3 NAD 0.0001133 0.42653 3.0888
70 4J4H 1J1 0.0002342 0.40561 3.0888
71 4J4H NAI 0.0002504 0.40173 3.0888
72 2BH9 NAP 0.0008345 0.47191 3.14286
73 1SC6 NAD 0.0004538 0.43285 3.14286
74 1ZMD NAI 0.001949 0.42568 3.14286
75 4NOS H4B 0.03102 0.41512 3.14286
76 4NOS H2B 0.03173 0.41487 3.14286
77 4ZGS NAD 0.0003057 0.40736 3.14286
78 3BAZ NAP 0.001235 0.43381 3.3033
79 2GWH PCI 0.0353 0.40361 3.3557
80 3ICT ADP 0.0003317 0.50178 3.42857
81 3ICS ADP 0.0004998 0.49288 3.42857
82 1YS4 NAP 0.0003306 0.46863 3.42857
83 5VN0 NAI 0.001324 0.4295 3.42857
84 1O0S NAI 0.002679 0.42608 3.42857
85 1V59 NAD 0.02283 0.40975 3.42857
86 1YKJ FAD 0.008443 0.40362 3.42857
87 1NVT NAP 0.0003472 0.40276 3.48432
88 1HDG NAD 0.002972 0.41817 3.61446
89 3C7A NAD 0.02099 0.41159 3.71287
90 4W6Z 8ID 0.000598 0.4256 3.7464
91 1LUA NAP 0.000427 0.46783 3.83275
92 2Q0L NAP 0.00193 0.45449 3.85852
93 1LDM NAD 0.001635 0.41736 3.95137
94 3B1F NAD 0.0001553 0.48283 4
95 3OJO NAD 0.000166 0.47741 4
96 1VI2 NAD 0.0007471 0.45331 4
97 2IXB NAD 0.0008046 0.42635 4
98 1DJN ADP 0.002882 0.42473 4
99 1O94 ADP 0.003461 0.41834 4
100 1H6C SIN 0.001865 0.41105 4
101 1H6C NDP 0.00226 0.40578 4
102 2IXB A2G 0.0007303 0.40327 4
103 1KEV NDP 0.002159 0.40296 4
104 1LLU NAD 0.0005702 0.42377 4.09357
105 1NPD NAD 0.001123 0.43875 4.16667
106 2VYN NAD 0.000141 0.46155 4.19162
107 1CER NAD 0.0007227 0.4401 4.22961
108 3BY9 SIN 0.04075 0.40902 4.23077
109 2IZ1 ATR 0.00003334 0.57893 4.28571
110 4DPL NAP 0.0005892 0.43436 4.28571
111 1Q19 SSC 0.02023 0.42388 4.28571
112 2GZ3 NAP 0.0006105 0.42271 4.28571
113 1YKF NAP 0.00138 0.42019 4.28571
114 2NVK NAP 0.02703 0.41753 4.28571
115 1MO9 FAD 0.007273 0.41443 4.28571
116 1MO9 KPC 0.009438 0.41036 4.28571
117 3H9E NAD 0.001629 0.42587 4.33526
118 1A5Z NAD 0.002681 0.42927 4.38871
119 4YCA NDP 0.00001829 0.50443 4.42177
120 4WOP CTP 0.01561 0.41097 4.44444
121 1GV0 NAD 0.003549 0.40445 4.51613
122 1J0X NAD 0.0002972 0.44494 4.51807
123 2GLX NDP 0.00838 0.40227 4.51807
124 1ZQ9 SAM 0.008529 0.41668 4.5614
125 1O8B ABF 0.04794 0.40018 4.56621
126 4AFK FLC 0.0175 0.43979 4.57143
127 1HKU NAD 0.002148 0.41026 4.57143
128 4XZ3 COA 0.006409 0.40995 4.57143
129 3GFB NAD 0.004393 0.40587 4.57143
130 1O6Z NAD 0.004956 0.41182 4.62046
131 2DT5 NAD 0.0001276 0.46324 4.73934
132 1J49 NAD 0.002174 0.41526 4.8048
133 1HYH NAD 0.002943 0.4051 4.85437
134 4RQU NAD 0.0004517 0.44186 4.85714
135 1Y8Q ATP 0.00547 0.41003 4.85714
136 1FEC FAD 0.00343 0.40806 4.85714
137 3QV1 NAD 0.0009438 0.43861 4.87805
138 1OMO NAD 0.0006509 0.44864 4.96894
139 2QZZ EMF 0.0003564 0.43626 5.03145
140 2QZZ NAP 0.0003745 0.43424 5.03145
141 5FI3 NAP 0.0007525 0.43029 5.04202
142 2HK9 ATR 0.00003057 0.56054 5.09091
143 2HK9 NAP 0.0004122 0.44992 5.09091
144 3S5W NAP 0.002472 0.44936 5.14286
145 3ABI NAD 0.0003762 0.44183 5.14286
146 5MQ6 NDP 0.006786 0.40889 5.14286
147 4E5N NAD 0.001323 0.4182 5.15152
148 1JAY NAP 0.000002969 0.5572 5.18868
149 4E13 NAD 0.000008661 0.54248 5.30035
150 4KOA NDP 0.01421 0.40961 5.42857
151 3WV8 ATP 0.0009629 0.45614 5.50459
152 5T9E NAP 0.00007561 0.43158 5.53506
153 3GD4 NAD 0.001638 0.43516 5.71429
154 1H2B NAJ 0.0005731 0.42635 5.71429
155 4PX9 ADP 0.04005 0.40436 5.82192
156 5T9F NAP 0.00006505 0.44883 5.90406
157 5T9F TYR 0.00006721 0.44438 5.90406
158 1PL6 NAD 0.0008199 0.45533 6
159 1PL6 572 0.001604 0.4125 6
160 2DFV NAD 0.001074 0.43013 6.05187
161 2HJR APR 0.001005 0.44419 6.09756
162 4MLN ODV 0.04331 0.40635 6.12245
163 5AYV KPL 0.0001077 0.45123 6.14887
164 5AYV NAP 0.00007989 0.42068 6.14887
165 2DC1 NAD 0.003764 0.40853 6.35593
166 3N26 ARG 0.033 0.40513 6.50407
167 3JUC PCA 0.01857 0.42171 6.53595
168 1V8B NAD 0.0001596 0.43542 6.57143
169 1N1G BCP 0.0006456 0.41821 6.57143
170 1EZ4 NAD 0.001192 0.43133 6.60377
171 3FWN ATR 0.001261 0.41137 6.85714
172 1LVL NAD 0.01123 0.40512 6.85714
173 2VHW NAI 0.002465 0.40326 6.85714
174 1NYT NAP 0.0004903 0.45027 7.01107
175 1KYQ NAD 0.0001162 0.50745 7.14286
176 4WS6 WBU 0.008237 0.44593 7.14286
177 3CIF NAD 0.0003353 0.41736 7.14286
178 3CIF G3H 0.001488 0.40642 7.14286
179 1WPQ NAD 0.0009368 0.44548 7.16332
180 3CTY FAD 0.003816 0.40451 7.21003
181 2D2I NAP 0.002204 0.42653 7.36842
182 1G8S MET 0.03451 0.41494 7.3913
183 2Z49 AMG 0.01772 0.42534 7.42857
184 2Z48 A2G 0.02535 0.41087 7.42857
185 1NVM NAD 0.002967 0.40497 7.69231
186 1X87 NAD 0.005023 0.41446 7.71429
187 2F5Z FAD 0.002181 0.41264 7.8125
188 1LSS NAD 0.0007389 0.45733 7.85714
189 3BP1 GUN 0.03486 0.41536 7.93103
190 1WDK NAD 0.00008065 0.49073 8
191 1MUU NAD 0.00009693 0.47913 8
192 1MV8 NAD 0.0000819 0.4782 8
193 1GET NAP 0.005571 0.41392 8
194 1GET FAD 0.006465 0.41011 8
195 2PK3 A2R 0.01057 0.40926 8.09969
196 4JBI NDP 0.0008821 0.43981 8.10811
197 5U5G NAP 0.0002162 0.45433 8.13559
198 3B20 NAD 0.0003772 0.45853 8.25959
199 3B1J NAD 0.0007678 0.42995 8.25959
200 1RM4 NDP 0.0006233 0.40164 8.60534
201 5BSH PRO 0.00006779 0.45071 8.66426
202 1J5P NAD 0.004104 0.40704 8.69565
203 5L95 AMP 0.0005884 0.46575 8.75
204 1GXU 2HP 0.02554 0.40764 8.79121
205 5GZ6 NDP 0.0005771 0.46206 8.89571
206 5GZ6 7C3 0.0005099 0.45671 8.89571
207 1FWV SGA MAG FUC 0.01089 0.44713 8.95522
208 3NJ4 NAD 0.001722 0.45399 9.14286
209 3NJ4 AFX 0.001757 0.45362 9.14286
210 3GGO ENO 0.00006762 0.43057 9.55414
211 3GGO NAI 0.00006762 0.43057 9.55414
212 3TWO NDP 0.0003164 0.4289 9.77011
213 4II2 ATP 0.004918 0.42099 9.81595
214 2VOH CIT 0.01754 0.44425 10.1911
215 3RC1 TLO 0.001133 0.41304 10.2857
216 3RC1 NAP 0.001218 0.40144 10.2857
217 1F06 2NP 0.0002681 0.43557 10.3125
218 1F06 NDP 0.0002681 0.43557 10.3125
219 2F1K NAP 0.000004569 0.52871 10.3943
220 2YVJ NAI 0.001198 0.45585 10.5714
221 2YVF FAD 0.002 0.42673 10.5714
222 2YVF NAD 0.002088 0.42673 10.5714
223 2G5C NAD 0.00009277 0.46513 10.6762
224 2NU8 COA 0.0005223 0.44578 10.7639
225 3Q3C NAD 0.001116 0.43887 11.0368
226 4WCX ALA 0.02717 0.41588 11.4286
227 5JE8 NAD 0.0001522 0.4711 11.5894
228 2HMT NAI 0.0013 0.44289 11.8056
229 4BVA NDP 0.001583 0.40073 12.5373
230 2EV9 SKM 0.0006711 0.42654 12.5475
231 2EV9 NAP 0.0006711 0.4157 12.5475
232 5UAV TFB 0.0000367 0.45744 13.0435
233 5UAV NDP 0.0000367 0.45744 13.0435
234 3WBF NAP 0.00002853 0.48859 13.1148
235 3WBF API 0.00002802 0.47424 13.1148
236 1CF2 NAP 0.00001421 0.45201 13.6499
237 2IMG MLT 0.01716 0.43291 13.9073
238 4K28 NAD 0.0004355 0.45238 14
239 2PV7 NAD 0.000008055 0.51431 14.7651
240 1E5Q NDP 0.0003475 0.44629 15.1429
241 4XB2 HSE 0.0004013 0.4238 15.1429
242 4D3F NAP 0.00005359 0.50283 15.1613
243 5N2I NAP 0.00007681 0.50068 15.5172
244 1Z82 NDP 0.000262 0.45441 16.4179
245 2YYY NAP 0.0002568 0.45142 16.6181
246 4JJF FE9 0.0003854 0.44776 24.1279
247 4JJF N2I 0.0004266 0.43974 24.1279
Pocket No.: 2; Query (leader) PDB : 4KQW; 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: 4kqw.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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