Receptor
PDB id Resolution Class Description Source Keywords
1QCA 2.2 Å EC: 2.3.1.28 QUADRUPLE MUTANT Q92C, N146F, Y168F, I172V TYPE III CAT COMP FUSIDIC ACID. CRYSTALS GROWN AT PH 6.3. X-RAY DATA COLLECTET EMPERATURE SHIGELLA FLEXNERI CHLORAMPHENICOL FUSIDATE STEROID TRANSFERASE (ACYLTRANSFE
Ref.: STEROID RECOGNITION BY CHLORAMPHENICOL ACETYLTRANSF ENGINEERING AND STRUCTURAL ANALYSIS OF A HIGH AFFIN FUSIDIC ACID BINDING SITE. J.MOL.BIOL. V. 254 993 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:222;
A:223;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
FUA A:221;
Valid;
none;
Ki = 5.4 uM
516.709 C31 H48 O6 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QCA 2.2 Å EC: 2.3.1.28 QUADRUPLE MUTANT Q92C, N146F, Y168F, I172V TYPE III CAT COMP FUSIDIC ACID. CRYSTALS GROWN AT PH 6.3. X-RAY DATA COLLECTET EMPERATURE SHIGELLA FLEXNERI CHLORAMPHENICOL FUSIDATE STEROID TRANSFERASE (ACYLTRANSFE
Ref.: STEROID RECOGNITION BY CHLORAMPHENICOL ACETYLTRANSF ENGINEERING AND STRUCTURAL ANALYSIS OF A HIGH AFFIN FUSIDIC ACID BINDING SITE. J.MOL.BIOL. V. 254 993 1995
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1QCA Ki = 5.4 uM FUA C31 H48 O6 C[C@H]1[C@....
2 4CLA - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
3 3CLA Kd = 13 uM CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
4 1CLA - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
70% 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 1QCA Ki = 5.4 uM FUA C31 H48 O6 C[C@H]1[C@....
2 4CLA - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
3 3CLA Kd = 13 uM CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
4 1CLA - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QCA Ki = 5.4 uM FUA C31 H48 O6 C[C@H]1[C@....
2 4CLA - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
3 3CLA Kd = 13 uM CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
4 1CLA - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
5 1Q23 - FUA C31 H48 O6 C[C@H]1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FUA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FUA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QCA; Ligand: FUA; Similar sites found: 118
This union binding pocket(no: 1) in the query (biounit: 1qca.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PNO U5P 0.00002914 0.53588 None
2 1SS4 GSH 0.002334 0.53207 None
3 4Q3F TLA 0.01016 0.45434 None
4 4Q3S X7A 0.003442 0.42046 None
5 1NXJ GLV 0.0389 0.41196 None
6 1NXJ TLA 0.02757 0.40351 None
7 4AF5 CIT 0.006668 0.46363 1.05263
8 1FX8 BOG 0.0005319 0.47216 1.87793
9 4MOB ADP 0.0006864 0.46992 1.87793
10 3NJQ NJQ 0.0008927 0.43338 2.07254
11 1A5Z OXM 0.00005293 0.59044 2.34742
12 1N6B DMZ 0.0001125 0.43202 2.34742
13 2GN2 C5P 0.006643 0.4274 2.34742
14 4PB2 5UD 0.006651 0.42391 2.34742
15 1A5Z FBP 0.01676 0.40489 2.34742
16 4QN6 LNV 0.001189 0.40298 2.34742
17 1OD6 PNS 0.00006301 0.40672 2.5
18 2RCN GDP 0.03335 0.41141 2.8169
19 2Y6P CTP 0.04105 0.40727 2.8169
20 1NU4 MLA 0.02919 0.4309 3.09278
21 3I8T LBT 0.002751 0.47105 3.28639
22 2WL9 MBD 0.0003365 0.45503 3.28639
23 2ZO9 MLI 0.005179 0.4459 3.28639
24 1XX4 BAM 0.014 0.4396 3.28639
25 1V8K ANP 0.001131 0.41839 3.28639
26 2Q1A 2KT 0.008138 0.41114 3.28639
27 3TI8 LNV 0.0006811 0.40522 3.28639
28 1JN2 SFP 0.00006735 0.5203 3.75587
29 5D6C 57S 0.009777 0.47857 3.75587
30 4M7F BM3 0.002249 0.47522 3.75587
31 2NZ2 ASP 0.003715 0.46482 3.75587
32 1TV5 ORO 0.002867 0.44429 3.75587
33 1XP8 AGS 0.00001957 0.43326 3.75587
34 2NZ2 CIR 0.001002 0.43167 3.75587
35 1A8S PPI 0.01479 0.42553 3.75587
36 2OWZ CIT 0.01428 0.402 3.75587
37 1GPJ CIT 0.009148 0.45665 4.22535
38 2QCX PF1 0.0298 0.42577 4.22535
39 1VCO GLN 0.001733 0.4235 4.22535
40 4QDC ASD 0.002507 0.41661 4.22535
41 1BGV GLU 0.0003737 0.41477 4.22535
42 4KGM ATP 0.0254 0.4132 4.22535
43 4G1V FAD 0.00004311 0.40354 4.22535
44 1WKL ATP 0.0001248 0.4 4.37956
45 1S8F GDP 0.02063 0.41369 4.51977
46 2Q8H TF4 0.02333 0.45329 4.69484
47 3VOZ 04A 0.003947 0.43664 4.69484
48 3UST FAD 0.02004 0.4109 4.69484
49 1MVQ MMA 0.003305 0.40361 4.69484
50 4DN8 BMA 0.01668 0.44336 5.12821
51 1Y0L HAN 0.002792 0.5146 5.16432
52 5DS8 GLY 5CT GLY ALA 0.006794 0.47615 5.16432
53 5DRN 5CT 0.01223 0.47297 5.16432
54 5DUB GLY 5GG GLY ALA 0.01221 0.46568 5.16432
55 4RJK PYR 0.03648 0.45645 5.16432
56 5DTF 5CT 0.02391 0.44943 5.16432
57 1E4I NFG 0.00339 0.41351 5.16432
58 3MMR ABH 0.00005006 0.40258 5.16432
59 1N9L FMN 0.01964 0.40507 5.50459
60 2BMK PDD 0.01115 0.45511 5.6338
61 4TMK T5A 0.0000006718 0.44864 5.6338
62 3IJH KO2 0.04943 0.41688 5.6338
63 3CEV ARG 0.03331 0.41514 5.6338
64 1B55 4IP 0.04216 0.4002 5.91716
65 2FH5 GTP 0.0004943 0.40017 5.94595
66 1JOT GAL A2G 0.00008296 0.52914 6.01504
67 4G28 0W8 0.04458 0.40916 6.04027
68 2XDQ MGX 0.01377 0.46628 6.10329
69 4FUA PGH 0.0006856 0.43731 6.10329
70 2Z5Y HRM 0.0006593 0.43165 6.10329
71 2ZI8 SDT 0.001224 0.4228 6.10329
72 4BPM GSH 0.002905 0.41865 6.17978
73 43CA NPO 0.04168 0.45666 6.19469
74 3NOJ PYR 0.002312 0.47756 6.30252
75 3K9W ADE 0.00001956 0.41055 6.41711
76 3K9W 4PS 0.00001956 0.41055 6.41711
77 3F81 STT 0.03674 0.44204 6.55738
78 4F8L GAL 0.03654 0.45641 6.57277
79 4QDF 30Q 0.005282 0.40561 6.57277
80 1KYZ SAH 0.02441 0.40127 6.57277
81 1O68 KIV 0.0448 0.41284 6.90909
82 1LYX PGA 0.03379 0.4044 7.04225
83 3K3G MMU 0.006066 0.45726 7.51174
84 3PHQ KDO 0.04644 0.4548 7.51174
85 2NCD ADP 0.02304 0.43133 7.51174
86 5T63 ALA ALA ALA ALA 0.008464 0.41051 7.51174
87 3EJ0 11X 0.006864 0.45465 7.65306
88 3CH5 GDP 0.001169 0.41273 7.69231
89 2HVK TBA 0.002143 0.48865 7.98122
90 1WRA PC 0.03075 0.4348 7.98122
91 1AUA BOG 0.02865 0.42227 7.98122
92 2F2U M77 0.03701 0.40933 7.98122
93 1IZC PYR 0.00001405 0.51409 8.4507
94 1FWY UD1 0.0004286 0.42884 8.4507
95 1HV9 UD1 0.0006632 0.42294 8.4507
96 1YBQ BDH 0.0002763 0.42625 9.38967
97 1ONX ASP 0.001713 0.42368 9.38967
98 1FNZ A2G 0.00441 0.42108 9.38967
99 1QD0 RR6 0.04686 0.40131 10.1562
100 3VCA PRO 0.002966 0.47232 10.3286
101 1O9U ADZ 0.005246 0.48995 10.7981
102 4JEJ 1GP 0.01838 0.41944 10.7981
103 2DQU CPD 0.04373 0.41536 10.7981
104 4P87 4NP 0.005908 0.40523 10.7981
105 1DXY COI 0.0003355 0.45144 11.2676
106 1B4P GPS 0.02282 0.40245 11.2676
107 2ZSC BTN 0.007321 0.43308 12.0567
108 1GXU 2HP 0.0001088 0.481 12.0879
109 2PP3 LGT 0.00000981 0.41783 12.2066
110 1T0S BML 0.03976 0.43418 13.1455
111 3UXL CFI 0.0001096 0.42177 13.1455
112 1RYI GOA 0.02385 0.4712 14.0845
113 1G41 ADP 0.00000168 0.43435 14.554
114 2BZ1 TAU 0.04535 0.45056 14.7959
115 3QVL 5HY 0.000006843 0.4536 15.9624
116 1V5F TPP 0.00006939 0.41762 21.5962
117 1V5F FAD 0.00006939 0.41762 21.5962
118 3KPE TM3 0.01399 0.44725 30.7692
Pocket No.: 2; Query (leader) PDB : 1QCA; Ligand: FUA; Similar sites found: 66
This union binding pocket(no: 2) in the query (biounit: 1qca.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 CIT 0.004036 0.46886 None
2 2VKL MLT 0.01323 0.44827 None
3 1WGC SIA GAL BGC 0.02447 0.43358 None
4 1UO5 PIH 0.03715 0.43109 None
5 2BS5 BGC GAL FUC 0.0001645 0.42797 None
6 2VQ5 LDP 0.0236 0.42734 None
7 3SJ0 DXC 0.03213 0.40865 None
8 2WGC SIA GAL BGC 0.003015 0.49378 1.75439
9 2BOI MFU 0.01072 0.41577 1.76991
10 1V7R CIT 0.001505 0.49986 2.15054
11 4N7C AEF 0.02696 0.41239 2.27273
12 2NVK NAP 0.01491 0.40945 2.34742
13 1Q3P GLU ALA GLN THR ARG LEU 0.007668 0.4008 2.75229
14 3K37 BCZ 0.001235 0.42566 2.8169
15 3U1T MLI 0.01828 0.42065 2.8169
16 1H8G CHT 0.003519 0.48994 3.15789
17 3ZPG 5GP 0.009242 0.44877 3.28639
18 3MAG 3MA 0.0243 0.43375 3.28639
19 3FSJ D7K 0.001393 0.4189 3.28639
20 2IZ1 ATR 0.03109 0.40431 3.28639
21 3L6R MLI 0.0245 0.41443 3.75587
22 2Q8M AMP 0.008108 0.4076 3.75587
23 4B9E FAH 0.03542 0.40657 3.75587
24 1TV5 A26 0.001673 0.4065 3.75587
25 2YP9 SIA CMO 0.00487 0.40635 3.75587
26 1Y1A GSH 0.006019 0.48065 3.82514
27 3H86 AP5 0.0002428 0.43227 4.16667
28 3QDY A2G GAL 0.011 0.43775 4.1958
29 1I0Z OXM 0.002788 0.47602 4.22535
30 4M5P MLA 0.02641 0.43175 4.22535
31 1WKL ADP 0.003289 0.40701 4.37956
32 3TKA CTN 0.0001732 0.56696 4.69484
33 2ZWS PLM 0.005065 0.48089 4.69484
34 3FS8 ACO 0.0006414 0.43746 4.69484
35 3GTD MLI 0.01575 0.41314 4.69484
36 1GU3 BGC BGC BGC BGC BGC 0.004533 0.43214 4.69799
37 4LIT AKG 0.002021 0.4535 5.16432
38 1H16 PYR 0.02497 0.41973 5.16432
39 1W3R PYR 0.02897 0.41645 5.16432
40 2JBH 5GP 0.01117 0.41037 5.16432
41 1TUV VK3 0.03029 0.42161 5.26316
42 3NGU ADP 0.001598 0.43107 5.29801
43 3R51 MMA 0.03367 0.41916 5.625
44 4IHQ ADP 0.01422 0.4059 5.6338
45 4QCK ASD 0.0001384 0.43029 6.10329
46 1G8S MET 0.01154 0.4246 6.10329
47 4LO6 SIA GAL 0.001922 0.47189 6.31579
48 1PEA ACM 0.02049 0.42409 6.57277
49 4WBD ADP 0.01951 0.41927 6.57277
50 3UEC ALA ARG TPO LYS 0.001609 0.47184 6.84932
51 1KTC NGA 0.02145 0.40249 7.04225
52 1M5B BN1 0.003049 0.40098 7.04225
53 3P47 CYS 0.006176 0.42131 7.61905
54 1Y75 NAG 0.0168 0.40281 7.62712
55 1SC3 MLI 0.02701 0.418 7.95455
56 4NAO AKG 0.03985 0.40405 8.4507
57 1ZZ7 S0H 0.01931 0.40451 8.58586
58 2JC9 ADN 0.02085 0.40304 8.92019
59 4M51 BEZ 0.04038 0.40908 9.38967
60 5RHN 8BR 0.007077 0.40212 9.56522
61 3L24 GOA 0.01202 0.44277 11.2676
62 1RZM E4P 0.0188 0.42005 11.2676
63 3SQG COM 0.005526 0.46903 11.7371
64 1H2M OGA 0.01219 0.42348 12.6761
65 2WA4 069 0.003744 0.42104 12.6761
66 3S9K CIT 0.001521 0.51528 12.7119
Feedback