Receptor
PDB id Resolution Class Description Source Keywords
4ZSK 1.85 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE EFFECTOR-BINDING DOMAIN OF DASR (DA COMPLEX WITH N-ACETYLGLUCOSAMINE-6-PHOSPHATE STREPTOMYCES COELICOLOR A3(2) TRANSCRIPTION REPRESSOR BACTERIAL TRANSCRIPTION REGULATIONTRANSCRIPTION FACTOR GNTR/HUTC FAMILY EFFECTOR-BINDING DOACETYLGLUCOSAMINE UTILIZATION MASTER REGULATOR N- ACETYLGLUCOSAMINE-6-PHOSPHATE
Ref.: CRYSTAL STRUCTURES OF THE GLOBAL REGULATOR DASR FRO STREPTOMYCES COELICOLOR: IMPLICATIONS FOR THE ALLOS REGULATION OF GNTR/HUTC REPRESSORS. PLOS ONE V. 11 57691 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:302;
A:303;
B:303;
A:302;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
16G A:301;
Valid;
none;
submit data
301.188 C8 H16 N O9 P CC(=O...
4QY B:301;
Valid;
none;
submit data
301.188 C8 H16 N O9 P CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZSI 1.65 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE EFFECTOR-BINDING DOMAIN OF DASR (DA COMPLEX WITH GLUCOSAMINE-6-PHOSPHATE STREPTOMYCES COELICOLOR A3(2) TRANSCRIPTION REPRESSOR BACTERIAL TRANSCRIPTION REGULATIONTRANSCRIPTION FACTOR GNTR/HUTC FAMILY EFFECTOR-BINDING DOACETYLGLUCOSAMINE UTILIZATION MASTER REGULATOR GLUCOSAMINPHOSPHATE
Ref.: CRYSTAL STRUCTURES OF THE GLOBAL REGULATOR DASR FRO STREPTOMYCES COELICOLOR: IMPLICATIONS FOR THE ALLOS REGULATION OF GNTR/HUTC REPRESSORS. PLOS ONE V. 11 57691 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 4ZSK - 16G C8 H16 N O9 P CC(=O)N[C@....
2 4ZSI - 4R1 C6 H14 N O8 P C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 4ZSK - 16G C8 H16 N O9 P CC(=O)N[C@....
2 4ZSI - 4R1 C6 H14 N O8 P C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 4ZSK - 16G C8 H16 N O9 P CC(=O)N[C@....
2 4ZSI - 4R1 C6 H14 N O8 P C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 16G; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 BMX 1 1
2 16G 1 1
3 4QY 1 1
4 NGS 0.611111 0.803279
5 NNG 0.603774 0.890909
6 NGA 0.591837 0.735849
7 NDG 0.591837 0.735849
8 NAG 0.591837 0.735849
9 BM3 0.591837 0.735849
10 A2G 0.591837 0.735849
11 HSQ 0.591837 0.735849
12 RP5 0.553191 0.685185
13 HSX 0.553191 0.685185
14 ABF 0.553191 0.685185
15 M6P 0.55102 0.75
16 BGP 0.55102 0.75
17 G6P 0.55102 0.75
18 A6P 0.55102 0.75
19 M6D 0.55102 0.75
20 BG6 0.55102 0.75
21 4R1 0.509434 0.867925
22 GLP 0.509434 0.867925
23 AHG 0.489362 0.642857
24 50A 0.461538 0.62069
25 RF5 0.461538 0.62069
26 GAL NGA A2G 0.449275 0.711864
27 FDQ 0.444444 0.631579
28 GRF 0.442308 0.836364
29 FGR 0.4375 0.786885
30 NG1 0.42623 0.981132
31 GN1 0.42623 0.981132
32 ASG 0.419355 0.774194
33 G6S NAG 0.418919 0.734375
34 T6P 0.416667 0.696429
35 G16 0.413793 0.754717
36 CBS 0.411765 0.724138
37 NAG GDL 0.411765 0.724138
38 NAG NDG 0.411765 0.724138
39 NAG NGA 0.411765 0.724138
40 NAG A2G 0.411765 0.724138
41 CBS CBS 0.411765 0.724138
42 D6G 0.410714 0.722222
43 NDG GAL 0.409091 0.732143
44 NLC 0.409091 0.732143
45 GAL NDG 0.409091 0.732143
Ligand no: 2; Ligand: 4QY; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 BMX 1 1
2 16G 1 1
3 4QY 1 1
4 NGS 0.611111 0.803279
5 NNG 0.603774 0.890909
6 NGA 0.591837 0.735849
7 NDG 0.591837 0.735849
8 NAG 0.591837 0.735849
9 BM3 0.591837 0.735849
10 A2G 0.591837 0.735849
11 HSQ 0.591837 0.735849
12 RP5 0.553191 0.685185
13 HSX 0.553191 0.685185
14 ABF 0.553191 0.685185
15 M6P 0.55102 0.75
16 BGP 0.55102 0.75
17 G6P 0.55102 0.75
18 A6P 0.55102 0.75
19 M6D 0.55102 0.75
20 BG6 0.55102 0.75
21 4R1 0.509434 0.867925
22 GLP 0.509434 0.867925
23 AHG 0.489362 0.642857
24 50A 0.461538 0.62069
25 RF5 0.461538 0.62069
26 GAL NGA A2G 0.449275 0.711864
27 FDQ 0.444444 0.631579
28 GRF 0.442308 0.836364
29 FGR 0.4375 0.786885
30 NG1 0.42623 0.981132
31 GN1 0.42623 0.981132
32 ASG 0.419355 0.774194
33 G6S NAG 0.418919 0.734375
34 T6P 0.416667 0.696429
35 G16 0.413793 0.754717
36 CBS 0.411765 0.724138
37 NAG GDL 0.411765 0.724138
38 NAG NDG 0.411765 0.724138
39 NAG NGA 0.411765 0.724138
40 NAG A2G 0.411765 0.724138
41 CBS CBS 0.411765 0.724138
42 D6G 0.410714 0.722222
43 NDG GAL 0.409091 0.732143
44 NLC 0.409091 0.732143
45 GAL NDG 0.409091 0.732143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZSI; Ligand: GLP; Similar sites found: 108
This union binding pocket(no: 1) in the query (biounit: 4zsi.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YMZ LAT 0.0008051 0.48633 None
2 2OVW CBI 0.0004809 0.48322 None
3 5H9Q TD2 0.0007526 0.47224 None
4 5DG2 GAL GLC 0.001471 0.46399 None
5 2ZHL NAG GAL GAL NAG 0.0007852 0.45524 None
6 1A78 TDG 0.002328 0.45232 None
7 5EW9 5VC 0.04524 0.42198 None
8 3MTX PGT 0.007787 0.42192 None
9 1MAI I3P 0.009417 0.41961 None
10 4BPZ GLC BGC BGC 0.007311 0.41899 None
11 2CBO TH2 0.01127 0.41765 None
12 2D6M LBT 0.008112 0.41519 None
13 2GL0 ADN 0.01215 0.4127 None
14 5BVB DOG 0.01555 0.40873 None
15 3KFF ZBT 0.01485 0.40831 None
16 3KFF XBT 0.01485 0.40831 None
17 4XIZ LPP 0.01599 0.40823 None
18 4IMO PWZ 0.009894 0.41933 1.16959
19 4IAW LIZ 0.01325 0.4021 1.16959
20 1DZK PRZ 0.005578 0.40759 1.91083
21 3OYW TDG 0.001368 0.46043 2.23881
22 1W6P NDG GAL 0.002016 0.43577 2.23881
23 1W6O LAT 0.003132 0.43566 2.23881
24 1GZW GAL BGC 0.004099 0.42826 2.23881
25 1JL0 PUT 0.002669 0.45879 2.33918
26 1I7M PUT 0.004604 0.43615 2.33918
27 1TE2 PGA 0.01595 0.41253 2.33918
28 2VEG PMM 0.01669 0.40137 2.33918
29 1X7D ORN 0.02951 0.40061 2.33918
30 1KGI T4A 0.008605 0.41009 2.3622
31 1OJJ GLC GAL 0.0008177 0.46553 2.92398
32 2A1L PCW 0.00446 0.44557 2.92398
33 4D4U FUC GAL NDG FUC 0.003083 0.43234 2.92398
34 1U0A BGC BGC BGC BGC 0.001612 0.4315 2.92398
35 1OJK GLC BGC 0.0008442 0.41714 2.92398
36 2JIG PD2 0.009981 0.41235 2.92398
37 4D4U FUC NDG GAL FUC 0.01142 0.41106 2.92398
38 1ZB6 GST 0.01258 0.40952 2.92398
39 3B00 16A 0.01003 0.40789 2.92398
40 1ZB6 DIN 0.01378 0.40636 2.92398
41 4D4U FUC GAL 0.01958 0.40271 2.92398
42 4B1L FRU 0.004054 0.43808 3.0303
43 2B1Q TRE 0.01656 0.40591 3.50877
44 4Q0L V14 0.01462 0.40097 3.50877
45 5IXG OTP 0.02315 0.41203 3.5503
46 3VV1 GAL FUC 0.007732 0.42984 3.75
47 3KB6 LAC 0.002602 0.44093 4.09357
48 2HZQ STR 0.009326 0.41983 4.09357
49 3WDX BGC BGC GLC 0.001409 0.41587 4.09357
50 4OCT AKG 0.008265 0.4119 4.09357
51 3E8T UQ8 0.04661 0.40258 4.09357
52 4WVW SLT 0.0004438 0.47937 4.16667
53 4MNS 2AX 0.002053 0.46595 4.40252
54 1U4L H1S 0.02538 0.40904 4.41176
55 3WV6 GAL BGC 0.004143 0.44315 4.67836
56 3Q8G PEE 0.01089 0.43393 4.67836
57 3WV6 GAL GLC 0.003067 0.43216 4.67836
58 3RGA LSB 0.003118 0.41879 4.67836
59 3L9R L9R 0.01573 0.41292 4.67836
60 4OX5 DAL 0.01957 0.40933 4.67836
61 3W68 PBU 0.01405 0.40852 4.67836
62 5ML3 DL3 0.0258 0.40248 4.69799
63 5U98 1KX 0.006748 0.43384 5.26316
64 1ODM ASV 0.009193 0.41031 5.26316
65 3IT7 TLA 0.01372 0.40685 5.26316
66 2NYR SVR 0.01473 0.40365 5.26316
67 2GJ5 VD3 0.01082 0.42079 5.55556
68 5H9P TD2 0.001883 0.40047 5.6962
69 4R38 RBF 0.008685 0.40485 5.71429
70 4IF4 BEF 0.003007 0.44884 5.84795
71 2WT2 GAL NAG GAL NAG GAL NAG 0.007143 0.41538 5.84795
72 1P0Z FLC 0.003646 0.44231 6.10687
73 5KEW 6SB 0.003789 0.44084 6.25
74 4WOE ADP 0.0006484 0.48064 6.43275
75 1V8B NAD 0.01459 0.41451 6.43275
76 1LN1 DLP 0.01581 0.40847 6.43275
77 5W0N UPU 0.01928 0.40257 6.43275
78 4YZC STU 0.01294 0.41598 7.01754
79 4OPC FDA 0.03792 0.42575 7.60234
80 3H22 B53 0.02249 0.40437 7.60234
81 1QKQ MAN 0.006429 0.4013 7.74648
82 1I06 TZL 0.02086 0.40084 7.77778
83 4K55 H6P 0.001168 0.47788 8.06452
84 4N14 WR7 0.0007756 0.4701 8.18713
85 4FFG 0U8 0.007046 0.41789 8.18713
86 5M67 3D1 0.02228 0.41603 8.18713
87 5M67 ADE 0.02443 0.41401 8.18713
88 4YLZ LAT NAG GAL 0.0001142 0.43755 8.49673
89 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.003014 0.40651 8.84956
90 3JU6 ANP 0.01407 0.40949 9.35672
91 3HQR OGA 0.01047 0.40291 9.35672
92 5L9V OGA 0.0134 0.40187 9.35672
93 4H6B 10X 0.01207 0.40002 9.35672
94 3SAO NKN 0.001247 0.42142 9.375
95 2P7Q GG6 0.002367 0.40199 9.77444
96 3SCM LGN 0.03678 0.40786 9.94152
97 5JKG 6LF 0.02475 0.40336 9.94152
98 1ZM1 BGC BGC BGC 0.001006 0.44056 10.5263
99 3GCM 5GP 0.00432 0.43419 10.5263
100 5L2J 70E 0.03828 0.41316 10.5263
101 5T7I LAT NAG GAL 0.0002989 0.49593 11.6129
102 2XKO AKG 0.01957 0.40468 13.4831
103 1ERB ETR 0.004178 0.42921 15.2047
104 4ZEV M6P 0.00705 0.40689 16.3743
105 3ZKN WZV 0.01477 0.40843 21.0526
106 4AFK FLC 0.0217 0.41187 22.807
107 1BHX ASP PHE GLU GLU ILE 0.0107 0.40655 30
108 3PMA SCR 0.04513 0.404 31.0345
Pocket No.: 2; Query (leader) PDB : 4ZSI; Ligand: 4R1; Similar sites found: 88
This union binding pocket(no: 2) in the query (biounit: 4zsi.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5H9Q TD2 0.001063 0.47976 None
2 2ZHL NAG GAL GAL NAG 0.0007477 0.45623 None
3 3KFF XBT 0.00199 0.45225 None
4 3KFF ZBT 0.00199 0.45225 None
5 2OVD DAO 0.004507 0.4377 None
6 3MTX PGT 0.005483 0.42914 None
7 2GL0 ADN 0.006823 0.42534 None
8 5DG2 GAL GLC 0.005412 0.42327 None
9 4KU7 PCG 0.004986 0.41793 None
10 4XIZ LPP 0.01105 0.41589 None
11 1A78 TDG 0.01459 0.40832 None
12 2OVW CBI 0.0124 0.40773 None
13 2D6M LBT 0.007376 0.40754 None
14 5BTX CMP 0.01591 0.40714 None
15 5BVB DOG 0.01756 0.40483 None
16 4IMO PWZ 0.008838 0.42519 1.16959
17 4IAW LIZ 0.01061 0.40671 1.16959
18 1DZK PRZ 0.006775 0.40384 1.91083
19 3OYW TDG 0.006935 0.42499 2.23881
20 1JL0 PUT 0.003337 0.44869 2.33918
21 1I7M PUT 0.006815 0.42349 2.33918
22 3WG3 A2G GAL NAG FUC 0.0005969 0.40888 2.33918
23 2JIG PD2 0.001493 0.45275 2.92398
24 2A1L PCW 0.008679 0.43137 2.92398
25 4GJY OGA 0.01145 0.41757 2.92398
26 1U0A BGC BGC BGC BGC 0.007103 0.40293 2.92398
27 5C5T AKG 0.002813 0.43929 3.50877
28 4Q0L V14 0.01305 0.40472 3.50877
29 5IXG OTP 0.03319 0.40422 3.5503
30 3VV1 GAL FUC 0.007833 0.4193 3.75
31 2HZQ STR 0.001009 0.47049 4.09357
32 4OCT AKG 0.001601 0.4459 4.09357
33 4RFR RHN 0.002075 0.43095 4.09357
34 3KB6 LAC 0.008639 0.4158 4.09357
35 2XMY CDK 0.0416 0.40953 4.09357
36 3WDX BGC BGC GLC 0.002477 0.40417 4.09357
37 4WVW SLT 0.00005317 0.54035 4.16667
38 4MNS 2AX 0.001987 0.46665 4.40252
39 1U4L H1S 0.02563 0.40914 4.41176
40 3WV6 GAL BGC 0.0007232 0.48028 4.67836
41 3Q8G PEE 0.01675 0.42449 4.67836
42 3L9R L9Q 0.009195 0.42088 4.67836
43 3WV6 GAL GLC 0.01444 0.41285 4.67836
44 3RGA LSB 0.004819 0.41041 4.67836
45 5UR1 YY9 0.0132 0.4098 4.67836
46 2AXR ABL 0.02441 0.40075 4.67836
47 5ML3 DL3 0.006789 0.43058 4.69799
48 1ODM ASV 0.004522 0.42455 5.26316
49 5HV0 AKG 0.002082 0.42083 5.26316
50 3IT7 TLA 0.01085 0.41358 5.26316
51 2GJ5 VD3 0.01775 0.41038 5.55556
52 5IXH OTP 0.03451 0.40088 5.59006
53 5H9P TD2 0.000534 0.41703 5.6962
54 4IF4 BEF 0.003888 0.44018 5.84795
55 4XMF HSM 0.001983 0.43379 5.84795
56 1P0Z FLC 0.002226 0.45274 6.10687
57 5KEW 6SB 0.0009954 0.47154 6.25
58 1LN1 DLP 0.002984 0.44296 6.43275
59 3KDM TES 0.0111 0.41709 6.43275
60 1V8B NAD 0.02467 0.40343 6.43275
61 5W0N UPU 0.02153 0.40014 6.43275
62 3G5D 1N1 0.01837 0.42247 7.01754
63 2Y6Q I7T 0.018 0.41911 7.01754
64 2VFT SOR 0.01085 0.40626 7.60234
65 1QKQ MAN 0.0008093 0.45554 7.74648
66 4K55 H6P 0.0002116 0.50809 8.06452
67 4N14 WR7 0.002528 0.45505 8.18713
68 1Y0G 8PP 0.008551 0.43075 8.18713
69 5M67 ADE 0.01209 0.42934 8.18713
70 5M67 NAD 0.01564 0.42373 8.18713
71 5M67 3D1 0.02065 0.41769 8.18713
72 4FFG 0U8 0.01424 0.40717 8.18713
73 4YLZ LAT NAG GAL 0.000474 0.41092 8.49673
74 1LFO OLA 0.003615 0.40246 8.59375
75 3JU6 ANP 0.009168 0.41888 9.35672
76 5L9V OGA 0.01311 0.40232 9.35672
77 4H6B 10Y 0.01322 0.40214 9.35672
78 3SAO NKN 0.004624 0.40665 9.375
79 5LUN OGA 0.002798 0.44481 9.94152
80 3SCM LGN 0.04059 0.40567 9.94152
81 3GCM 5GP 0.003423 0.43355 10.5263
82 1ZM1 BGC BGC BGC 0.004726 0.41079 10.5263
83 1XVB BHL 0.0313 0.4003 10.5263
84 5T7I LAT NAG GAL 0.0001511 0.51279 11.6129
85 3BXO UPP 0.006157 0.40569 12.8655
86 1ERB ETR 0.0009957 0.45821 15.2047
87 4ZEV M6P 0.009873 0.40023 16.3743
88 1J3R 6PG 0.002527 0.43646 18.1287
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