Receptor
PDB id Resolution Class Description Source Keywords
1HXD 2.4 Å EC: 6.3.4.15 CRYSTAL STRUCTURE OF E. COLI BIOTIN REPRESSOR WITH BOUND BIOTIN ESCHERICHIA COLI LIGASE REPRESSOR BIOTIN DNA-BINDING
Ref.: COREPRESSOR-INDUCED ORGANIZATION AND ASSEMBLY OF THE BIOTIN REPRESSOR: A MODEL FOR ALLOSTERIC ACTIVATION OF A TRANSCRIPTIONAL REGULATOR. PROC.NATL.ACAD.SCI.USA V. 98 6045 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTN A:500;
B:501;
Valid;
Valid;
none;
none;
submit data
244.311 C10 H16 N2 O3 S C1[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1HXD 2.4 Å EC: 6.3.4.15 CRYSTAL STRUCTURE OF E. COLI BIOTIN REPRESSOR WITH BOUND BIOTIN ESCHERICHIA COLI LIGASE REPRESSOR BIOTIN DNA-BINDING
Ref.: COREPRESSOR-INDUCED ORGANIZATION AND ASSEMBLY OF THE BIOTIN REPRESSOR: A MODEL FOR ALLOSTERIC ACTIVATION OF A TRANSCRIPTIONAL REGULATOR. PROC.NATL.ACAD.SCI.USA V. 98 6045 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1HXD - BTN C10 H16 N2 O3 S C1[C@H]2[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1HXD - BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1HXD - BTN C10 H16 N2 O3 S C1[C@H]2[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BTN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 BTN 1 1
2 BTQ 1 1
3 SHM 0.884615 1
4 SNR 0.807692 1
5 BH7 0.734375 0.921569
6 IMI 0.644068 0.803922
7 BTI 0.62069 0.914894
8 B1R 0.6 0.632353
9 BYT 0.581081 0.87037
10 41M 0.554054 0.830189
11 BNI 0.554054 0.656716
12 B9P 0.5 0.796296
13 ZOF 0.493333 0.833333
14 LUV 0.476744 0.745763
15 NVZ 0.457143 0.75
16 LH3 0.455556 0.666667
17 BSO 0.454545 0.79661
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1HXD; Ligand: BTN; Similar sites found: 100
This union binding pocket(no: 1) in the query (biounit: 1hxd.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RF4 FUN 0.01223 0.41823 None
2 3E9I XAH 0.00393 0.42224 1.24611
3 2JDR L20 0.03543 0.40035 1.24611
4 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.03543 0.40035 1.24611
5 3GTD MLI 0.002531 0.45735 1.55763
6 4WCX MET 0.004166 0.42863 1.55763
7 4TWP AXI 0.03113 0.40816 1.84502
8 3AI3 SOE 0.02274 0.40437 1.90114
9 2DVZ GLU 0.01487 0.40529 1.91083
10 5L2J 6UL 0.0055 0.44468 2.04082
11 5L2J 70E 0.005854 0.44468 2.04082
12 1VJ7 GPX 0.004986 0.44223 2.18069
13 2WME NAP 0.003175 0.41688 2.18069
14 2NCD ADP 0.01384 0.41659 2.18069
15 3KL3 GCU 0.02297 0.40449 2.18069
16 1N4W FAD 0.0196 0.40571 2.49221
17 3JQ3 ADP 0.01779 0.4015 2.49221
18 4CQE CQE 0.01367 0.40635 2.51799
19 1I7M CG 0.000787 0.47302 2.62172
20 1IT7 GUN 0.01514 0.40492 2.80374
21 2I4O ATP 0.0185 0.40067 2.80374
22 2QHV OC9 0.0004748 0.48393 2.85714
23 2F5X ASP 0.02372 0.40343 2.88462
24 3KYF 5GP 5GP 0.0007574 0.46808 3.0303
25 5KJW 53C 0.00002395 0.41479 3.11526
26 4J0Q GDP 0.01678 0.40682 3.11526
27 1KGI T4A 0.004503 0.41212 3.14961
28 4IAW LIZ 0.009871 0.41397 3.19149
29 4XMF HSM 0.001911 0.46255 3.26087
30 2WZ5 MET 0.00005319 0.54958 3.26797
31 2QHS OCA 0.0005251 0.47579 3.37553
32 2IU8 PLM 0.002075 0.41554 3.42679
33 1KK1 GNP 0.01398 0.41079 3.42679
34 2VDF OCT 0.002648 0.43663 3.55731
35 2PHU MAN MAN 0.001862 0.46738 3.57143
36 2GND MAN 0.003989 0.44751 3.57143
37 1Q8S MAN MMA 0.004465 0.44721 3.57143
38 2PHR MAN MAN 0.00565 0.43542 3.57143
39 2PHW MAN MAN 0.007656 0.42867 3.57143
40 2PHF MAN MAN 0.008268 0.42696 3.57143
41 2AUY NAG MAN MMA 0.01507 0.40113 3.57143
42 1X54 4AD 0.003653 0.41767 3.73832
43 5EOB 5QQ 0.02839 0.40356 3.76176
44 3LE7 ADE 0.01784 0.41373 3.83142
45 3CBC DBS 0.02803 0.40603 4.0404
46 4MOB ADP 0.001369 0.47079 4.04984
47 5UKL SIX 0.001898 0.43321 4.04984
48 2GU8 796 0.02902 0.40382 4.04984
49 3I9U DTU 0.01808 0.41731 4.18251
50 5MRH Q9Z 0.0117 0.41466 4.36137
51 5D9G GLU ASN LEU TYR PHE GLN 0.01897 0.40414 4.47154
52 5A89 ADP 0.01407 0.41064 4.48718
53 5A89 FMN 0.01407 0.41064 4.48718
54 2G30 ALA ALA PHE 0.00002894 0.52793 4.65116
55 1I1E DM2 0.02535 0.40194 4.6729
56 3KYG 5GP 5GP 0.004208 0.41159 4.84582
57 4IEN GDP 0.005617 0.41341 4.90798
58 4L3L 5FI 0.007115 0.41085 4.93421
59 4KBA 1QM 0.003504 0.44076 4.98442
60 4X1Z FUC GAL NDG 0.008644 0.43778 4.98442
61 3ACL 3F1 0.0008892 0.44958 5.06757
62 5M6N 7H9 0.01361 0.41918 5.08475
63 4CS4 AXZ 0.001283 0.46067 5.10949
64 4CS4 ANP 0.001088 0.45744 5.10949
65 1V3S ATP 0.005073 0.40466 5.17241
66 4DSU BZI 0.004007 0.4464 5.29101
67 3CM2 X23 0.008413 0.43058 5.38462
68 3BP1 GUN 0.009434 0.41706 5.51724
69 2CJZ PTR 0.02715 0.40082 5.57377
70 3QSB 743 0.009022 0.41587 5.919
71 3TAY MN0 0.001539 0.4041 6.13497
72 4GDX GLU 0.01152 0.42284 6.15385
73 2P0D I3P 0.002494 0.45295 6.20155
74 1WD4 AHR 0.004355 0.43606 6.54206
75 2RCU BUJ 0.007542 0.43169 6.54206
76 4YVN EBS 0.009586 0.42576 6.85358
77 4RYV ZEA 0.0005166 0.40816 7.09677
78 4RT1 C2E 0.002433 0.40332 7.14286
79 3AB4 THR 0.01403 0.41071 7.30337
80 4OYA 1VE 0.02686 0.41069 7.47664
81 1LSH PLD 0.008015 0.40856 7.47664
82 2BKX F6R 0.01029 0.40516 7.85124
83 2YKL NLD 0.01232 0.40528 8.01887
84 4M0R 644 0.01813 0.40642 8.09969
85 4NZ6 DGL 0.0257 0.4025 8.30671
86 2X61 CH 0.005797 0.40909 8.52713
87 4TW7 37K 0.00376 0.4187 8.59375
88 3SAO DBH 0.000339 0.5155 8.75
89 5N9X THR 0.01529 0.40781 9.03427
90 1RYD GLC 0.003326 0.44835 9.04393
91 1T90 NAD 0.008466 0.41007 9.34579
92 3QPB URA 0.01793 0.40506 9.57447
93 5TVF CGQ 0.006588 0.4182 10.1754
94 1VBO MAN 0.008448 0.42236 10.7383
95 1GT4 UNA 0.006961 0.4092 11.9497
96 5T8U LPA 0.0002579 0.42913 13.0841
97 3IWD M2T 0.01821 0.40935 14.5161
98 5C2N NAG 0.02833 0.40061 14.5833
99 2CJU PHX 0.007406 0.41964 16.5289
100 1QKQ MAN 0.00244 0.4302 17.6056
Pocket No.: 2; Query (leader) PDB : 1HXD; Ligand: BTN; Similar sites found: 60
This union binding pocket(no: 2) in the query (biounit: 1hxd.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4K55 H6P 0.007172 0.43601 None
2 3UYK 0CX 0.02196 0.40174 1.55763
3 1OFL NGK GCD 0.005257 0.42211 1.86916
4 3G5D 1N1 0.03931 0.40283 2.0979
5 3ESS 18N 0.02267 0.40289 2.17391
6 2WOX NDP 0.01359 0.41053 2.18069
7 5J75 6GQ 0.003293 0.41017 2.27273
8 5H2U 1N1 0.01102 0.40006 2.62172
9 2BJK NAD 0.007218 0.42346 2.80374
10 1EJH M7G 0.04839 0.40199 3.15789
11 4RM0 FUC NDG GAL 0.005521 0.43601 3.16456
12 5EW9 5VC 0.01244 0.44885 3.32103
13 3IES M24 0.01733 0.40555 3.42679
14 1UKG MMA 0.002283 0.45942 3.57143
15 2AJH MET 0.01544 0.40993 3.57143
16 1Q8Q MAN MMA 0.01638 0.40938 3.57143
17 4ZBY URA 0.01012 0.41532 3.60825
18 1VPV PLM 0.01151 0.40526 3.66667
19 2XG5 EC2 0.008314 0.4258 3.66972
20 2XG5 EC5 0.008314 0.4258 3.66972
21 5DQ8 FLF 0.01811 0.40007 3.75
22 1YAG ATP 0.03828 0.402 4
23 5MW4 5JU 0.02132 0.40719 4.04984
24 3BY8 MLT 0.0191 0.40465 4.22535
25 5F7R GLC GLC 0.006906 0.40573 4.6729
26 2V2G BEZ 0.009843 0.41752 4.72103
27 2RDE C2E 0.0007145 0.42585 4.78088
28 5BVE 4VG 0.01681 0.42465 4.98442
29 5UIU 8CG 0.006595 0.41909 4.98442
30 2PNC CLU 0.01443 0.41803 4.98442
31 1HSR BHO 0.02828 0.40103 4.98442
32 5LYH 7B8 0.01005 0.4132 5.18135
33 4WNK 453 0.009544 0.41169 5.29595
34 4H2V AMP 0.007023 0.40718 5.29595
35 3HVJ 705 0.02534 0.40077 5.88235
36 5ECP ATP 0.02541 0.40528 5.919
37 1W7J ADP BEF 0.006156 0.40408 5.919
38 5ECP JAA 0.02609 0.40297 5.919
39 5ECP MET 0.02609 0.40297 5.919
40 2CZL TLA 0.01089 0.41227 6.25
41 5KVA SAM 0.00833 0.40557 6.83453
42 4A0M NAD 0.01617 0.40588 6.85358
43 5I0H ADP BEF 0.008526 0.40167 6.85358
44 1LOJ URI 0.01633 0.41067 6.89655
45 3QXV MTX 0.007359 0.40069 7.14286
46 3DLG GWE 0.005188 0.45152 7.47664
47 3A5Y KAA 0.008469 0.40842 7.47664
48 1GOJ ADP 0.02121 0.40033 7.47664
49 5XLY C2E 0.002286 0.42286 7.82918
50 1UI0 URA 0.004684 0.43389 9.26829
51 2POC UD1 0.01729 0.40256 9.65732
52 3OV6 MK0 0.009419 0.41325 9.96885
53 4Q3F TLA 0.01506 0.425 10.2564
54 4FK7 P34 0.01705 0.40706 10.4803
55 2BWN SIN 0.02299 0.4006 10.5919
56 3WG3 A2G GAL NAG FUC 0.02298 0.40354 10.6742
57 4USI ATP 0.01017 0.40002 11.039
58 3KRR DQX 0.04971 0.40214 11.1864
59 5KF6 NAD 0.01918 0.40127 11.215
60 3GUZ PAF 0.01903 0.40657 22.7273
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