Receptor
PDB id Resolution Class Description Source Keywords
4KWI 2 Å EC: 1.-.-.- THE CRYSTAL STRUCTURE OF ANGUCYCLINE C-6 KETOREDUCTASE LANV NADP AND 11-DEOXY-6-OXYLANDOMYCINONE STREPTOMYCES CYANOGENUS ROSSMANN FOLD KETOREDUCTASE NADPH BINDING OXIDOREDUCTASE-ANTIBIOTIC COMPLEX
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF ANGUCYCLINE C KETOREDUCTASE LANV INVOLVED IN LANDOMYCIN BIOSYNTHE BIOCHEMISTRY V. 52 5304 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:303;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
1TJ B:302;
A:302;
Valid;
Valid;
none;
none;
submit data
320.296 C19 H12 O5 Cc1cc...
NAP B:301;
A:301;
Valid;
Valid;
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
4KWI 2 Å EC: 1.-.-.- THE CRYSTAL STRUCTURE OF ANGUCYCLINE C-6 KETOREDUCTASE LANV NADP AND 11-DEOXY-6-OXYLANDOMYCINONE STREPTOMYCES CYANOGENUS ROSSMANN FOLD KETOREDUCTASE NADPH BINDING OXIDOREDUCTASE-ANTIBIOTIC COMPLEX
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF ANGUCYCLINE C KETOREDUCTASE LANV INVOLVED IN LANDOMYCIN BIOSYNTHE BIOCHEMISTRY V. 52 5304 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
3 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4OSP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
4 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
50% Homology Family (89)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 1E6W - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1VL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 3A28 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1X7G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 2RH4 Ki = 15 uM EMO C15 H10 O5 Cc1cc2c(c(....
6 2RHR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RI3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 2RHC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1Q7B Kd = 3.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1Q7C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 1GEG - GLC C6 H12 O6 C([C@@H]1[....
12 3VZS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4N5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 4QEC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4QED - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3AY6 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3AUU - BGC C6 H12 O6 C([C@@H]1[....
18 3AUT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
19 4BNT ic50 = 137.69 uM 36E C8 H5 F3 N2 c1ccc2c(c1....
20 4BNY ic50 = 0.08 uM 36I C16 H15 N3 O S c1ccc(cc1)....
21 4BNV ic50 = 0.03 uM Q7U C15 H13 Cl N4 O Cn1c2ccccc....
22 4BO1 ic50 = 0.05 uM NKH C18 H15 Cl N2 O3 COc1cc(c(c....
23 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
25 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
26 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
27 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
28 4NBT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 1H5Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 1IPE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
31 1IPF - TNE C8 H13 N O CN1[C@H]2C....
32 1U7T Ki = 425 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 1NFF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1NFR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 1XKQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
36 2ZAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 1O5I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 2ZTL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 2ZTU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 2ZTM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 5EN4 Ki = 64 nM 5Q6 C18 H12 F N O4 c1cc(c(c(c....
42 5L7T Ki = 26 nM 6QJ C19 H14 F N O3 Cc1cc(ccc1....
43 5L7W Ki = 11 nM 6QU C18 H11 F2 N O4 c1cc(c(c(c....
44 5ICM - GLC C6 H12 O6 C([C@@H]1[....
45 5JS6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 5JSF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 1ZK4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 1ZK0 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
49 1ZJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 1ZJY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
51 3LQF - MRY C4 H10 O4 C([C@H]([C....
52 2WDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 4NBW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 1DOH Ki = 2.4 nM NID C9 H5 N O3 c1cc2c(c(c....
55 4GH5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 1CYD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
57 1RWB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 1G6K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 1GEE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 5EPO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 4URE - 1PS C8 H11 N O3 S c1cc[n+](c....
62 4URF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
64 4FN4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
65 2CFC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 3ICC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 1UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
68 2B4Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 1IY8 Ki = 23.8 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70 4CR7 - MAN C6 H12 O6 C([C@@H]1[....
71 5ITV - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
72 1AHI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
73 1FMC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
74 5B4T - 3HR C4 H8 O3 C[C@H](CC(....
75 5FFF ic50 = 425 uM 5XC C8 H6 O3 c1cc2c(cc1....
76 3O03 - GCO C6 H12 O7 C([C@H]([C....
77 2DTX - BMA C6 H12 O6 C([C@@H]1[....
78 5FEU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 2AG5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
80 1JA9 Ki = 420 nM PYQ C11 H11 N O c1cc2c3c(c....
81 1AE1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
82 1PR9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 1WNT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
84 2BGM - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
85 2GDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
86 1UZN Kd = 11.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
88 3QWI ic50 = 2.8 uM CUE C15 H8 O5 c1cc2c(cc1....
89 1XHL - TNE C8 H13 N O CN1[C@H]2C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1TJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1TJ 1 1
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 : 4KWI; Ligand: NAP; 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: 4kwi.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4KWI; Ligand: 1TJ; Similar sites found: 242
This union binding pocket(no: 2) in the query (biounit: 4kwi.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.00888 0.44129 None
2 2PR5 FMN 0.001897 0.42806 None
3 3KYQ DPV 0.04967 0.40948 None
4 3ORF NAD 0.0000007777 0.47121 0.796813
5 1T26 GBD 0.0004723 0.4196 1.52091
6 1T26 NAI 0.001059 0.40755 1.52091
7 4EUE NAI 0.0000008815 0.47969 1.90114
8 3PLN U5P 0.01375 0.42205 1.90114
9 1SJW NGV 0.009373 0.40882 2.08333
10 1V6A TRE 0.000632 0.51619 2.28137
11 1Y42 TYR 0.001756 0.46269 2.28137
12 2Z9V PXM 0.001834 0.46183 2.28137
13 1LDM NAD 0.0003719 0.45067 2.28137
14 4Q0A 4OA 0.002819 0.42161 2.28137
15 4PNI KQQ 0.001147 0.41792 2.28137
16 1Q0H NDP 0.001082 0.41216 2.28137
17 1Q0H FOM 0.0009507 0.41216 2.28137
18 9LDB NAD 0.0001059 0.41166 2.28137
19 9LDT NAD 0.0001189 0.41122 2.28137
20 3LST SAH 0.03339 0.40469 2.28137
21 1I0Z NAI 0.0002143 0.40068 2.28137
22 1RKX NAD 0.00000002694 0.6081 2.6616
23 1I2B UPG 0.000000000136 0.56477 2.6616
24 1I2B USQ 0.000000000136 0.56477 2.6616
25 1I2B NAD 0.000001926 0.51352 2.6616
26 1GY8 NAD 0.0000002069 0.49453 2.6616
27 1EZ4 NAD 0.0003464 0.46165 2.6616
28 1K97 ASP 0.00009252 0.43327 2.6616
29 1K97 CIR 0.00009252 0.43327 2.6616
30 3LJU IP9 0.02942 0.42822 2.6616
31 2GZ3 NAP 0.0004272 0.42696 2.6616
32 2EXX NAP 0.0001176 0.42215 2.6616
33 3FPZ AHZ 0.0003748 0.4153 2.6616
34 1LDN NAD 0.0001855 0.40554 2.6616
35 4COQ SAN 0.003001 0.46411 2.83401
36 1VKO NAD 0.002441 0.41351 3.04183
37 2IMP NAI 0.0007081 0.40775 3.04183
38 3DGB MUC 0.01765 0.4049 3.04183
39 3F3E LEU 0.00005575 0.40188 3.04183
40 2Q1S NAI 0.00000989 0.47712 3.42205
41 4MDH NAD 0.0003346 0.45889 3.42205
42 3BAZ NAP 0.001579 0.43743 3.42205
43 4DPL NAP 0.001182 0.43089 3.42205
44 1LTH NAD 0.0000499 0.40102 3.44828
45 2F2U M77 0.00116 0.45941 3.80228
46 1PEA ACM 0.008814 0.45398 3.80228
47 4OOE NDP 0.0009683 0.44319 3.80228
48 4E28 9MZ 0.01347 0.4325 3.80228
49 3I6I NDP 0.0005848 0.42192 3.80228
50 4E28 0MZ 0.01777 0.42162 3.80228
51 3M89 GSP 0.02569 0.41387 3.80228
52 3R4S SIA 0.04773 0.40497 3.80228
53 4OYA 1VE 0.00214 0.40304 3.80228
54 3EGV SAH 0.02354 0.40602 3.93701
55 2NXE SAM 0.02402 0.40266 3.93701
56 4J1Q NDP 0.000000398 0.47447 4.09483
57 1N7G GDR 0.0000007063 0.5299 4.18251
58 1N7G NDP 0.000009246 0.50194 4.18251
59 1BXK NAD 0.0000002201 0.48612 4.18251
60 2YY7 NAD 0.0000006011 0.48277 4.18251
61 3ZPG 5GP 0.01168 0.4546 4.18251
62 1CER NAD 0.0008563 0.4454 4.18251
63 2C7G ODP 0.000174 0.40887 4.18251
64 1SOW NAD 0.0002182 0.40658 4.18251
65 1ZMD NAI 0.01332 0.40085 4.18251
66 2DT5 NAD 0.00112 0.43463 4.2654
67 2PP3 LGT 0.004643 0.42489 4.27136
68 1PZG A3D 0.0005973 0.42397 4.56274
69 3G2O SAM 0.01467 0.4128 4.56274
70 3I9U DTU 0.04717 0.40291 4.56274
71 3GC8 B45 0.01663 0.40176 4.59459
72 3F81 STT 0.01823 0.42756 4.91803
73 1ORR NAD 0.00000006015 0.51983 4.94297
74 4TQG NDP 0.00000003403 0.51147 4.94297
75 3A4V NAD 0.0000003004 0.50978 4.94297
76 2FR1 NDP 0.000000003801 0.55119 5.14403
77 1EK6 UPG 0.000000131 0.55555 5.32319
78 1OC2 NAD 0.0000004541 0.53662 5.32319
79 1V35 NAI 0.000002528 0.49433 5.32319
80 2PZM NAD 0.000006128 0.48414 5.32319
81 1WVG APR 0.0000005356 0.46238 5.32319
82 1C0I FAD 0.00001798 0.42521 5.32319
83 1C0I BE2 0.00001798 0.42521 5.32319
84 3A1I UNU 0.007826 0.4239 5.32319
85 3WQQ NDP 0.0004996 0.41743 5.32319
86 1FL2 FAD 0.00006311 0.40565 5.32319
87 4NEC SAH 0.03694 0.40247 5.32319
88 3CIF G3H 0.0006633 0.40058 5.32319
89 1HDR NAD 0.0000925 0.44981 5.32787
90 1HDO NAP 0.000001331 0.48409 5.33981
91 1R6D NAD 0.0000005611 0.53105 5.63798
92 1R6D DAU 0.0000006421 0.5278 5.63798
93 1L7P SEP 0.04264 0.40245 5.6872
94 2I3G NAP 0.0001948 0.45853 5.70342
95 4BJZ FAD 0.0001857 0.41949 5.70342
96 2GJN FMN 0.001347 0.4124 5.70342
97 3FC4 EDO 0.0001617 0.40876 5.70342
98 1E3I CXF 0.003216 0.4001 5.70342
99 3S9K CIT 0.001237 0.55421 6.08365
100 1KEW TYD 0.0000004108 0.53201 6.08365
101 1KEW NAD 0.0000006502 0.52638 6.08365
102 3KO8 NAD 0.00000003942 0.51841 6.08365
103 2BH9 NAP 0.005533 0.44002 6.08365
104 1HDG NAD 0.004714 0.41743 6.08365
105 3JV7 NAD 0.005777 0.40372 6.08365
106 4PVD NDP 0.0000002744 0.47048 6.14035
107 2BKA NDP 0.000001141 0.4633 6.19835
108 2Q46 NAP 0.0000001558 0.49252 6.32411
109 1RPN NDP 0.00000129 0.52224 6.46388
110 2IXB NAD 0.0003707 0.4477 6.46388
111 3MAG SAH 0.0004647 0.44663 6.46388
112 2IXB A2G 0.0005567 0.42266 6.46388
113 1LVL NAD 0.008699 0.41724 6.46388
114 1HKU NAD 0.002909 0.413 6.70391
115 1WDA BAG 0.006064 0.43329 6.84411
116 1W7J ADP BEF 0.003235 0.42313 6.84411
117 4Q9N NAI 0.0000002121 0.49536 7.22433
118 2Q1W NAD 0.000001738 0.47397 7.22433
119 2NCD ADP 0.006074 0.44354 7.22433
120 2IYG FMN 0.002324 0.44165 7.25806
121 3IPQ 965 0.0005007 0.41361 7.42049
122 2X6T NAP 0.0000003469 0.48261 7.56302
123 1D7O NAD 0.0000008746 0.5244 7.60456
124 4GLL NAD 0.00000008277 0.51068 7.60456
125 3A2Y TS5 0.0007196 0.44824 7.61421
126 2Q37 3AL 0.001361 0.47396 7.73481
127 4HXY NDP 0.00000001097 0.53356 7.76256
128 4F4S EFO 0.01405 0.42163 7.89474
129 2C29 NAP 0.0000003641 0.52554 7.98479
130 2C29 DQH 0.0000009067 0.51216 7.98479
131 4O1M NAD 0.0000006544 0.47767 8.36502
132 1SJD NPG 0.0005179 0.42945 8.36502
133 2RGH FAD 0.00009259 0.40146 8.36502
134 1UXG NAD 0.0001547 0.4264 8.73786
135 4K26 SFF 0.0000000001666 0.62534 8.74525
136 4K26 NDP 0.00000000009644 0.59013 8.74525
137 1XSE NDP 0.00000000002295 0.65843 9.12547
138 2WA4 069 0.003272 0.43546 9.12547
139 3ABI NAD 0.001387 0.42815 9.12547
140 1TB4 PEJ 0.004079 0.40969 9.12547
141 4KGD TDP 0.0003976 0.40919 9.12547
142 4KGD FAD 0.0004226 0.40919 9.12547
143 2QLX RM4 0.004265 0.46324 9.25926
144 2E1A MSE 0.01034 0.42306 9.33333
145 1E7S NAP 0.00000006938 0.51139 9.5057
146 2F1K NAP 0.0002802 0.46546 9.5057
147 3SHR CMP 0.004234 0.43534 9.88593
148 4P4T GDP 0.01036 0.40036 9.88593
149 1SB8 UD2 0.00000005385 0.56518 9.94318
150 1SB8 NAD 0.0000001132 0.54856 9.94318
151 1V7R CIT 0.00771 0.47258 10.2151
152 3RFV NAI 0.0000001919 0.48677 10.2662
153 1EQ2 NAP 0.0000003424 0.48265 10.2662
154 3RFV 15L 0.000001652 0.45508 10.2662
155 1U8X NAD 0.009432 0.40224 10.2662
156 2C5A NAD 0.00000006801 0.56297 10.6464
157 3OA2 NAD 0.00159 0.42854 10.6464
158 4CS4 AXZ 0.00002171 0.42077 10.6464
159 2RHQ GAX 0.004399 0.40439 10.6464
160 3VPH NAD 0.0001188 0.41726 11.0266
161 1BW9 NAD 0.002151 0.44127 11.4068
162 1C1X NAD 0.001447 0.43597 11.4068
163 4PIV NDP 0.0000005296 0.48394 11.7871
164 2DTJ THR 0.03971 0.40746 11.7978
165 3LU1 NAD 0.00000006822 0.50344 12.1673
166 2VDV SAM 0.01826 0.41794 12.1673
167 3IOI 1GW 0.00001932 0.40349 12.1673
168 1N9L FMN 0.005862 0.40966 13.7615
169 2HFN FMN 0.02372 0.40585 14.3791
170 1GV0 NAD 0.000195 0.40053 14.8289
171 4F8L GAL 0.02453 0.45217 15.1724
172 3A06 FOM 0.0001909 0.41927 15.5894
173 3A06 NDP 0.0001444 0.41784 15.5894
174 1SS4 CIT 0.0001757 0.59046 16.3399
175 1SS4 GSH 0.01246 0.47382 16.3399
176 1G8S MET 0.02639 0.41825 16.5217
177 3RJ5 NAD 0.000000001084 0.59624 16.9291
178 3MJE NDP 0.000000000818 0.55889 17.3387
179 1Z45 NAD 0.00000004286 0.60573 17.4905
180 3O26 NDP 0.0000000002359 0.57161 17.4905
181 1Z45 UPG 0.00871 0.42347 17.4905
182 3GFB NAD 0.001785 0.42931 18.2509
183 3GGO NAI 0.001248 0.4041 18.6312
184 1FK8 NAD 0.00000000001922 0.57989 19.0661
185 1NNU NAD 0.000000006897 0.54676 23.3333
186 1NNU TCT 0.00000001052 0.54172 23.3333
187 1WMA AB3 0.0000000021 0.60113 23.5741
188 1N5D NDP 0.00000000109 0.55732 24.7148
189 3CH6 311 0.0000000004064 0.65058 25.1748
190 3HB5 NAP 0.0000000000986 0.59512 25.8555
191 1A27 NAP 0.000000006627 0.53294 25.8555
192 3HB5 E2B 0.0006711 0.45647 25.8555
193 1UDB UFG 0.00000000000251 0.60363 26.616
194 1UDB NAD 0.00000008186 0.55753 26.616
195 4IXW IXW 0.006284 0.45423 28.7402
196 1W8D NAP 0.0000000002394 0.54018 32.4503
197 1W73 NAP 0.000000000312 0.53763 32.4503
198 2PD4 DCN 0.00000009148 0.52197 33.8403
199 2PD4 NAD 0.00000009189 0.52178 33.8403
200 1W6U NAP 0.0000000002474 0.53782 34.4371
201 3ZV6 4HB 0.0000000003589 0.62516 34.6008
202 3ZV6 NAD 0.0000000003995 0.62167 34.6008
203 3WXB NDP 0.0003257 0.48299 35.3612
204 2BD0 NAP 0.00000000001507 0.62002 38.9344
205 1GZ6 NAI 0.00000001133 0.62268 39.1635
206 1OAA OAA 0.00000000004779 0.65661 39.7683
207 1ZBQ NAD 0.000000002474 0.55377 40.6844
208 1E3W NAD 0.00000000004437 0.59201 40.9962
209 1QG6 NAD 0.0000001663 0.53703 40.9962
210 5CG1 NAD BBN 0.000007292 0.40027 41.0646
211 1Z6Z NAP 0.000000000419 0.56683 42.2053
212 4FC7 NAP 0.0000000004729 0.62113 42.5856
213 2WD7 NAP 0.00000000004376 0.58791 42.5856
214 3AFN NAP 0.0000000000273 0.61823 42.6357
215 2DKN NAI 0.00000000001304 0.60053 42.7451
216 3OJF IMJ 0.0000001391 0.53652 43.5798
217 3OJF NDP 0.00000007344 0.52512 43.5798
218 3JQA NAP 0.00000000004579 0.73799 43.7262
219 3JQF NAP 0.00000000003102 0.72937 43.7262
220 3BMQ NAP 0.00000000002873 0.60005 43.7262
221 3JQ8 NAP 0.00000000003195 0.59872 43.7262
222 3BMN NAP 0.00000000003458 0.59724 43.7262
223 3JQ9 NAP 0.00000000004268 0.59516 43.7262
224 3BMO NAP 0.00000000003477 0.59043 43.7262
225 3JQG NAP 0.0000000000732 0.57418 43.7262
226 3JQB NAP 0.0000000000797 0.5736 43.7262
227 4CMI NAP 0.00003922 0.52966 43.7262
228 4CM4 NAP 0.00004372 0.52759 43.7262
229 3OIG NAD 0.0000000607 0.49684 43.7262
230 3RKR NAP 0.00000002896 0.41349 43.8931
231 2WSB NAD 0.00000000006326 0.64393 44.8819
232 1X1T NAD 0.000000000000662 0.66698 45.3846
233 1ZEM NAD 0.000000001514 0.532 46.1832
234 1NFQ NAI 0.00000000001178 0.62221 46.5385
235 2WYV NAD 0.0000004712 0.48432 46.7433
236 3V1U NAD 0.00000000002887 0.57032 46.7681
237 3D3W NAP 0.00000000004913 0.59817 47.1311
238 2AE2 NAP 0.0000000000002469 0.7235 47.6923
239 2AE2 PTO 1.669e-16 0.68246 47.6923
240 2Q2V NAD 0.000000000004675 0.63987 47.8431
241 3OID NDP 0.00000000001951 0.62372 48.062
242 4CQM NAP 0.00000000005256 0.59058 49.0494
Pocket No.: 3; Query (leader) PDB : 4KWI; Ligand: NAP; Similar sites found: 239
This union binding pocket(no: 3) in the query (biounit: 4kwi.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.008487 0.44129 None
2 2PR5 FMN 0.001779 0.42806 None
3 3ORF NAD 0.0000007126 0.47693 0.796813
4 1T26 GBD 0.0004453 0.42258 1.52091
5 1T26 NAI 0.000929 0.41157 1.52091
6 4EUE NAI 0.0000008046 0.48557 1.90114
7 3PLN U5P 0.01479 0.41969 1.90114
8 1V6A TRE 0.0006038 0.51619 2.28137
9 1Y42 TYR 0.001665 0.46269 2.28137
10 2Z9V PXM 0.001739 0.46183 2.28137
11 1LDM NAD 0.0003478 0.45067 2.28137
12 4Q0A 4OA 0.002647 0.42161 2.28137
13 4PNI KQQ 0.001065 0.41792 2.28137
14 9LDB NAD 0.0001006 0.41695 2.28137
15 9LDT NAD 0.0001106 0.41572 2.28137
16 1Q0H NDP 0.001072 0.41438 2.28137
17 1Q0H FOM 0.0009674 0.41401 2.28137
18 1I0Z NAI 0.0002 0.40494 2.28137
19 3LST SAH 0.0321 0.40469 2.28137
20 1RKX NAD 0.00000002432 0.6081 2.6616
21 1I2B UPG 0.0000000001086 0.57261 2.6616
22 1I2B USQ 0.0000000001086 0.57261 2.6616
23 1I2B NAD 0.000001427 0.52149 2.6616
24 1GY8 NAD 0.0000001881 0.5009 2.6616
25 1EZ4 NAD 0.0003249 0.46165 2.6616
26 1K97 ASP 0.00007928 0.43773 2.6616
27 1K97 CIR 0.00007928 0.43773 2.6616
28 2GZ3 NAP 0.0003959 0.43038 2.6616
29 3LJU IP9 0.02848 0.42822 2.6616
30 2EXX NAP 0.000109 0.4266 2.6616
31 3FPZ AHZ 0.0003015 0.42023 2.6616
32 1LDN NAD 0.0001728 0.40989 2.6616
33 4COQ SAN 0.003175 0.46192 2.83401
34 3DGB MUC 0.002515 0.43919 3.04183
35 1VKO NAD 0.002293 0.41351 3.04183
36 2IMP NAI 0.0009035 0.40697 3.04183
37 2Q1S NAI 0.000007713 0.48384 3.42205
38 4MDH NAD 0.0003135 0.45889 3.42205
39 3BAZ NAP 0.00149 0.43743 3.42205
40 4DPL NAP 0.001073 0.43146 3.42205
41 5MDH NAD 0.0001411 0.40007 3.42205
42 1LTH NAD 0.0000466 0.40539 3.44828
43 2F2U M77 0.001094 0.45941 3.80228
44 1PEA ACM 0.008449 0.45398 3.80228
45 4OOE NDP 0.0008572 0.44429 3.80228
46 3I6I NDP 0.000541 0.42198 3.80228
47 4E28 0MZ 0.02374 0.41478 3.80228
48 3M89 GSP 0.02469 0.41387 3.80228
49 4OYA 1VE 0.001989 0.4059 3.80228
50 4E28 9MZ 0.04552 0.40576 3.80228
51 3R4S SIA 0.04626 0.40497 3.80228
52 4J36 FAD 0.0006034 0.40343 3.80228
53 3EGV SAH 0.02255 0.40602 3.93701
54 2NXE SAM 0.023 0.40266 3.93701
55 4J1Q NDP 0.0000003643 0.48036 4.09483
56 1N7G GDR 0.0000006178 0.53553 4.18251
57 1N7G NDP 0.000007421 0.50848 4.18251
58 1BXK NAD 0.0000002008 0.49226 4.18251
59 2YY7 NAD 0.0000005487 0.48872 4.18251
60 3ZPG 5GP 0.01122 0.4546 4.18251
61 1CER NAD 0.0008056 0.4454 4.18251
62 1SOW NAD 0.0002032 0.41092 4.18251
63 1ZMD NAI 0.01267 0.40085 4.18251
64 2DT5 NAD 0.001053 0.43463 4.2654
65 2PP3 LGT 0.004388 0.42489 4.27136
66 1PZG A3D 0.0005554 0.42397 4.56274
67 3G2O SAM 0.01402 0.4128 4.56274
68 3I9U DTU 0.04572 0.40291 4.56274
69 3GC8 B45 0.01586 0.40176 4.59459
70 3F81 STT 0.01764 0.42756 4.91803
71 1ORR NAD 0.00000005428 0.52668 4.94297
72 4TQG NDP 0.00000003084 0.51809 4.94297
73 3A4V NAD 0.0000003136 0.5141 4.94297
74 4CFU 2WC 0.03485 0.40614 4.94297
75 2FR1 NDP 0.000000003401 0.55887 5.14403
76 1EK6 UPG 0.0000001035 0.56309 5.32319
77 1OC2 NAD 0.0000003673 0.54355 5.32319
78 1V35 NAI 0.000002343 0.49876 5.32319
79 2PZM NAD 0.000005149 0.48985 5.32319
80 1WVG APR 0.0000004922 0.468 5.32319
81 3A1I UNU 0.007432 0.4239 5.32319
82 3WQQ NDP 0.0004429 0.42144 5.32319
83 1FL2 FAD 0.00005055 0.41084 5.32319
84 3CIF G3H 0.0006733 0.40362 5.32319
85 4NEC SAH 0.03552 0.40247 5.32319
86 1C0I FAD 0.0001907 0.40241 5.32319
87 1C0I BE2 0.0001907 0.40241 5.32319
88 1HDR NAD 0.00008031 0.45453 5.32787
89 1HDO NAP 0.000001353 0.48818 5.33981
90 1R6D NAD 0.0000004532 0.53793 5.63798
91 1R6D DAU 0.0000005212 0.53457 5.63798
92 2I3G NAP 0.0001816 0.45853 5.70342
93 4BJZ FAD 0.0001598 0.42371 5.70342
94 2GJN FMN 0.001249 0.4124 5.70342
95 3S9K CIT 0.001191 0.55421 6.08365
96 1KEW TYD 0.0000003353 0.53877 6.08365
97 1KEW NAD 0.0000005375 0.53286 6.08365
98 3KO8 NAD 0.00000003558 0.52552 6.08365
99 2BH9 NAP 0.005283 0.44002 6.08365
100 1HDG NAD 0.004465 0.41743 6.08365
101 3JV7 NAD 0.005456 0.40372 6.08365
102 4PVD NDP 0.0000002513 0.47685 6.14035
103 2BKA NDP 0.000001047 0.46907 6.19835
104 2Q46 NAP 0.0000001419 0.49869 6.32411
105 1RPN NDP 0.000001172 0.52224 6.46388
106 2IXB NAD 0.0003463 0.4477 6.46388
107 3MAG SAH 0.0004327 0.44663 6.46388
108 2IXB A2G 0.000517 0.42266 6.46388
109 1LVL NAD 0.008287 0.41724 6.46388
110 1HKU NAD 0.002737 0.413 6.70391
111 1WDA BAG 0.005762 0.43329 6.84411
112 1W7J ADP BEF 0.003044 0.42313 6.84411
113 4Q9N NAI 0.0000001929 0.50166 7.22433
114 2Q1W NAD 0.00000159 0.47958 7.22433
115 2NCD ADP 0.005789 0.44354 7.22433
116 2IYG FMN 0.002403 0.44001 7.25806
117 2X6T NAP 0.0000003165 0.48878 7.56302
118 1D7O NAD 0.0000007927 0.5244 7.60456
119 4GLL NAD 0.0000000749 0.5174 7.60456
120 3A2Y TS5 0.0006734 0.44824 7.61421
121 2Q37 3AL 0.001291 0.47396 7.73481
122 4HXY NDP 0.000000009866 0.54079 7.76256
123 4F4S EFO 0.0134 0.42163 7.89474
124 3GX0 GDS 0.001593 0.42599 7.90698
125 2C29 NAP 0.0000004904 0.52481 7.98479
126 2C29 DQH 0.000001445 0.50874 7.98479
127 4O1M NAD 0.0000005983 0.48349 8.36502
128 1SJD NPG 0.001855 0.40991 8.36502
129 2RGH FAD 0.00008247 0.40565 8.36502
130 1UXG NAD 0.0001481 0.43128 8.73786
131 4K26 SFF 0.0000000001579 0.63375 8.74525
132 4K26 NDP 0.00000000008531 0.59908 8.74525
133 1XSE NDP 0.00000000002152 0.66769 9.12547
134 2WA4 069 0.003093 0.43546 9.12547
135 3ABI NAD 0.001304 0.42815 9.12547
136 4KGD TDP 0.0004831 0.40918 9.12547
137 4KGD FAD 0.0005127 0.40918 9.12547
138 1TB4 PEJ 0.00428 0.40787 9.12547
139 2QLX RM4 0.004074 0.46324 9.25926
140 2E1A MSE 0.009841 0.42306 9.33333
141 1E7S NAP 0.00000006274 0.51829 9.5057
142 2F1K NAP 0.0002626 0.46546 9.5057
143 3SHR CMP 0.008831 0.42069 9.88593
144 4P4T GDP 0.006821 0.40622 9.88593
145 1SB8 UD2 0.00000004454 0.57217 9.94318
146 1SB8 NAD 0.00000008922 0.55609 9.94318
147 1V7R CIT 0.007412 0.47258 10.2151
148 3RFV NAI 0.0000001752 0.49272 10.2662
149 1EQ2 NAP 0.0000003037 0.48821 10.2662
150 3RFV 15L 0.000001522 0.46036 10.2662
151 1U8X NAD 0.008948 0.40224 10.2662
152 1MXI SAH 0.006401 0.40726 10.625
153 2C5A NAD 0.00000005276 0.57091 10.6464
154 3OA2 NAD 0.001496 0.42854 10.6464
155 2RHQ GAX 0.001918 0.41596 10.6464
156 3VPH NAD 0.0001103 0.42186 11.0266
157 3VPH OXM 0.0006373 0.40255 11.0266
158 1BW9 NAD 0.002038 0.44127 11.4068
159 1C1X NAD 0.001364 0.43597 11.4068
160 4PIV NDP 0.0000004832 0.4899 11.7871
161 2DTJ THR 0.03826 0.40746 11.7978
162 3LU1 NAD 0.00000006188 0.51012 12.1673
163 2VDV SAM 0.01751 0.41794 12.1673
164 3IOI 1GW 0.00001773 0.40721 12.1673
165 1N9L FMN 0.003423 0.41743 13.7615
166 2HFN FMN 0.02274 0.40585 14.3791
167 1GV0 NAD 0.0001819 0.40488 14.8289
168 4F8L GAL 0.0237 0.45217 15.1724
169 3A06 FOM 0.0002032 0.42182 15.5894
170 3A06 NDP 0.0001539 0.42037 15.5894
171 1SS4 CIT 0.0001689 0.59046 16.3399
172 1SS4 GSH 0.01203 0.47382 16.3399
173 1G8S MET 0.02531 0.41825 16.5217
174 3RJ5 NAD 0.000000001032 0.60287 16.9291
175 3MJE NDP 0.0000000007305 0.56655 17.3387
176 1Z45 NAD 0.00000003881 0.60573 17.4905
177 3O26 NDP 0.0000000002097 0.58017 17.4905
178 1Z45 UPG 0.008313 0.42347 17.4905
179 3GFB NAD 0.001682 0.42931 18.2509
180 3GGO NAI 0.001129 0.40763 18.6312
181 1FK8 NAD 0.00000000001707 0.58854 19.0661
182 1NNU NAD 0.000000005383 0.55428 23.3333
183 1NNU TCT 0.000000008509 0.54871 23.3333
184 1WMA AB3 0.000000002081 0.60602 23.5741
185 1N5D NDP 0.0000000009728 0.5656 24.7148
186 3CH6 311 0.0000000003785 0.65677 25.1748
187 3HB5 NAP 0.00000000007832 0.59382 25.8555
188 1A27 NAP 0.000000005961 0.54033 25.8555
189 3HB5 E2B 0.0006953 0.45471 25.8555
190 1UDB UFG 0.000000000001973 0.61242 26.616
191 1UDB NAD 0.00000006525 0.56499 26.616
192 4IXW IXW 0.006063 0.45409 28.7402
193 1W8D NAP 0.0000000002148 0.54802 32.4503
194 1W73 NAP 0.0000000002803 0.54539 32.4503
195 2PD4 DCN 0.00000008243 0.52883 33.8403
196 2PD4 NAD 0.00000008281 0.52865 33.8403
197 1W6U NAP 0.000000000222 0.5457 34.4371
198 3ZV6 4HB 0.0000000002802 0.63392 34.6008
199 3ZV6 NAD 0.0000000003119 0.6304 34.6008
200 3WXB NDP 0.0003061 0.48299 35.3612
201 2BD0 NAP 0.00000000001322 0.6297 38.9344
202 1GZ6 NAI 0.0000000102 0.62268 39.1635
203 1OAA OAA 0.00000000003654 0.66611 39.7683
204 1ZBQ NAD 0.00000000221 0.56181 40.6844
205 1E3W NAD 0.00000000003921 0.60117 40.9962
206 1QG6 NAD 0.0000001525 0.54218 40.9962
207 5CG1 NAD BBN 0.000006606 0.4049 41.0646
208 1Z6Z NAP 0.0000000003733 0.57512 42.2053
209 4FC7 NAP 0.0000000003598 0.63022 42.5856
210 2WD7 NAP 0.00000000003875 0.59682 42.5856
211 3AFN NAP 0.00000000002395 0.62786 42.6357
212 2DKN NAI 0.0000000000115 0.60991 42.7451
213 3OJF IMJ 0.0000001194 0.54266 43.5798
214 3OJF NDP 0.00000006612 0.53199 43.5798
215 3JQA NAP 0.00000000004063 0.73799 43.7262
216 3JQF NAP 0.00000000002738 0.72937 43.7262
217 3BMQ NAP 0.00000000002535 0.60921 43.7262
218 3JQ8 NAP 0.00000000002821 0.60785 43.7262
219 3BMN NAP 0.00000000003054 0.60637 43.7262
220 3JQ9 NAP 0.00000000003772 0.60419 43.7262
221 3BMO NAP 0.00000000003077 0.59943 43.7262
222 3JQG NAP 0.00000000006506 0.58283 43.7262
223 3JQB NAP 0.00000000007087 0.58221 43.7262
224 4CMI NAP 0.00003668 0.52966 43.7262
225 4CM4 NAP 0.0000409 0.52759 43.7262
226 3OIG NAD 0.00000005521 0.50331 43.7262
227 3RKR NAP 0.00000002685 0.41857 43.8931
228 2WSB NAD 0.00000000006003 0.65262 44.8819
229 1X1T NAD 0.0000000000005728 0.67784 45.3846
230 1ZEM NAD 0.000000001362 0.53958 46.1832
231 1NFQ NAI 0.00000000001032 0.63204 46.5385
232 2WYV NAD 0.0000004303 0.49012 46.7433
233 3V1U NAD 0.00000000002568 0.57896 46.7681
234 3D3W NAP 0.00000000004336 0.60737 47.1311
235 2AE2 NAP 0.0000000000002094 0.73574 47.6923
236 2AE2 PTO 1.275e-16 0.69393 47.6923
237 2Q2V NAD 0.000000000004074 0.65021 47.8431
238 3OID NDP 0.00000000001709 0.63336 48.062
239 4CQM NAP 0.00000000004648 0.59964 49.0494
Pocket No.: 4; Query (leader) PDB : 4KWI; Ligand: 1TJ; 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: 4kwi.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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