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Receptor
PDB id Resolution Class Description Source Keywords
3T2W 1.5 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF SHWANAVIDIN (F43A) - BIOTIN COMPLEX SHEWANELLA DENITRIFICANS AVIDIN STREPTAVIDIN BIOTIN HIGH AFFINITY SYSTEMS SHWANAVBIOTIN-BINDING PROTEIN
Ref.: STRUCTURAL ADAPTATION OF A THERMOSTABLE BIOTIN-BIND PROTEIN IN A PSYCHROPHILIC ENVIRONMENT. J.BIOL.CHEM. V. 287 17951 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTN A:600;
Valid;
none;
Kd = 0.00000145 M
244.311 C10 H16 N2 O3 S C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3T2W 1.5 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF SHWANAVIDIN (F43A) - BIOTIN COMPLEX SHEWANELLA DENITRIFICANS AVIDIN STREPTAVIDIN BIOTIN HIGH AFFINITY SYSTEMS SHWANAVBIOTIN-BINDING PROTEIN
Ref.: STRUCTURAL ADAPTATION OF A THERMOSTABLE BIOTIN-BIND PROTEIN IN A PSYCHROPHILIC ENVIRONMENT. J.BIOL.CHEM. V. 287 17951 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 3SZJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 3T2W Kd = 0.00000145 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 3SZJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 3T2W Kd = 0.00000145 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (115)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 2G5L - FME ASP VAL GLU ALA TRP LEU n/a n/a
2 3WZO - ZOE C16 H27 N3 O5 S C1[C@H]2[C....
3 2RTM - IMI C10 H17 N3 O2 S C1[C@H]2[C....
4 4Y59 Kd = 5.8 uM T21 C14 H8 F3 N O2 c1cc(cc(c1....
5 1NQM - BTN C10 H16 N2 O3 S C1[C@H]2[C....
6 1VWQ - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
7 1NC9 - IMI C10 H17 N3 O2 S C1[C@H]2[C....
8 2RTI - GLL C4 H6 N4 O2 C12C(NC(=O....
9 5B5G Kd = 5.6 uM 6FX C14 H10 N2 O4 COC(=O)c1c....
10 4Y5D Kd = 1.2 uM MT6 C15 H11 N O4 COC(=O)c1c....
11 1SRJ - NAB C17 H12 N2 O3 c1ccc2c(c1....
12 4CPF - LH3 C32 H34 N4 O6 S COC(=O)c1c....
13 1NDJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
14 2IZL Kd = 1 uM IMI C10 H17 N3 O2 S C1[C@H]2[C....
15 2RTJ - GLL C4 H6 N4 O2 C12C(NC(=O....
16 1SWR Kd = 0.12 uM BTN C10 H16 N2 O3 S C1[C@H]2[C....
17 1SWE - BTN C10 H16 N2 O3 S C1[C@H]2[C....
18 1SRF - MTB C17 H18 N2 O3 CC(C)(C)c1....
19 2RTO - IMI C10 H17 N3 O2 S C1[C@H]2[C....
20 1SWT - BTN C10 H16 N2 O3 S C1[C@H]2[C....
21 1SWP Ka = 100000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
22 1VWG - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
23 2RTF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
24 1VWC - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
25 1STS Ki = 10 uM PHE CYS HIS PRO GLN ASN THR NH2 n/a n/a
26 2IZI - BTN C10 H16 N2 O3 S C1[C@H]2[C....
27 1VWN Kd ~ 1500 nM ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
28 2IZF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
29 1SWD - BTN C10 H16 N2 O3 S C1[C@H]2[C....
30 1LCW - SHM C11 H18 N2 O3 S C1[C@H]2[C....
31 1RXK - BNI C16 H20 N4 O4 S c1cc(ccc1N....
32 1SRG Ki = 5 uM MHB C14 H12 N2 O3 Cc1cc(ccc1....
33 1I9H - BNI C16 H20 N4 O4 S c1cc(ccc1N....
34 1VWR - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
35 2IZH - BTN C10 H16 N2 O3 S C1[C@H]2[C....
36 2RTP - IMI C10 H17 N3 O2 S C1[C@H]2[C....
37 1SLD Kd = 270 nM ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
38 1KL3 Kd = 1.37 uM ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
39 1DF8 Kd = 0.2 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
40 3T6F - BTN C10 H16 N2 O3 S C1[C@H]2[C....
41 1VWO - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
42 1VWK - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
43 1SLG Kd = 125 uM PHE SER HIS PRO GLN ASN THR n/a n/a
44 2RTQ - IMI C10 H17 N3 O2 S C1[C@H]2[C....
45 1N43 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
46 3WZN - BTN C10 H16 N2 O3 S C1[C@H]2[C....
47 1VWD - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
48 2Y3F - BTN C10 H16 N2 O3 S C1[C@H]2[C....
49 1VWL Kd = 2.33 uM HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
50 1VWA - PHE SER HIS PRO GLN ASN THR n/a n/a
51 2IZG - BTN C10 H16 N2 O3 S C1[C@H]2[C....
52 3MG5 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
53 1SRI Ki = 0.83 uM DMB C15 H14 N2 O3 Cc1cc(cc(c....
54 1KL5 Kd = 1 uM ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
55 1VWH - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
56 1PTS - PHE SER HIS PRO GLN ASN THR n/a n/a
57 1MK5 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
58 1LUQ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
59 1VWB - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
60 2IZK - GLL C4 H6 N4 O2 C12C(NC(=O....
61 1VWE - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
62 2RTN - IMI C10 H17 N3 O2 S C1[C@H]2[C....
63 1MEP - BTN C10 H16 N2 O3 S C1[C@H]2[C....
64 3WYP - BTN C10 H16 N2 O3 S C1[C@H]2[C....
65 2RTL - IMI C10 H17 N3 O2 S C1[C@H]2[C....
66 1N9M - BTN C10 H16 N2 O3 S C1[C@H]2[C....
67 1VWI - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
68 2IZJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
69 1STR Ki = 17 uM ACE CYS HIS PRO GLN ASN THR NH2 n/a n/a
70 1VWP - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
71 1VWJ - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
72 1LCV - SNR C9 H14 N2 O3 S C1[C@H]2[C....
73 1RSU Kd = 72 uM SER ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
74 2RTH - GLL C4 H6 N4 O2 C12C(NC(=O....
75 5B5F Kd = 5.6 uM 6F3 C14 H12 N2 O4 S CNS(=O)(=O....
76 2F01 Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
77 1VWM - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
78 2GH7 Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
79 4JNJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
80 2JGS Kd = 10 fM BTN C10 H16 N2 O3 S C1[C@H]2[C....
81 3SZJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
82 3T2W Kd = 0.00000145 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
83 3RDQ Kd = 0.49 nM DTB C10 H18 N2 O3 C[C@H]1[C@....
84 3RDO Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
85 3RDM Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
86 2OF8 - BNI C16 H20 N4 O4 S c1cc(ccc1N....
87 2FHL - BNI C16 H20 N4 O4 S c1cc(ccc1N....
88 2OFB - BNI C16 H20 N4 O4 S c1cc(ccc1N....
89 3X00 Kd = 0.83 nM ZOF ZOF EDN n/a n/a
90 2A5C Kd = 24 uM 8DA C10 H15 N5 O4 C1[C@H]([C....
91 3VGW Ka = 200000 M^-1 NVZ C12 H18 N2 O4 S CC(=O)N1[C....
92 1IJ8 - BNI C16 H20 N4 O4 S c1cc(ccc1N....
93 3VHI Ka = 2300000 M^-1 VHI C18 H22 N2 O5 S c1ccc(cc1)....
94 2A8G Kd = 205 uM GNG C10 H13 N5 O4 c1nc2c(n1[....
95 4I60 Kd = 1.87 uM B1R C20 H16 N2 O2 Ru S C1[C@H]2[C....
96 5IRW - D9P C26 H26 N2 O2 C[C@H]1[C@....
97 5F2B - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
98 4OKA - 5IR C18 H26 Ir N5 O4 S2 c1cc(ccc1N....
99 6AUL - BTN C10 H16 N2 O3 S C1[C@H]2[C....
100 4GJV - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
101 6ESU Ki = 249.3 mM 6IR C18 H27 N5 O4 S2 c1cc(ccc1N....
102 4GJS - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
103 2WPU Kd < 60 nM KYT C24 H39 Cl N5 O2 Ru S CC1=[CH]2C....
104 3PK2 - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
105 6ESS - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
106 2ZSC - BTN C10 H16 N2 O3 S C1[C@H]2[C....
107 3EW2 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
108 5N99 Kd = 61.3 uM ASN GLN DPR TRP GLN n/a n/a
109 4GGZ Kd = 0.066 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
110 2UYW - BTN C10 H16 N2 O3 S C1[C@H]2[C....
111 2UZ2 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
112 1SWG Kd = 43.9 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
113 4GD9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
114 4BCS Kd = 103 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
115 4EKV Kd = 0.00000145 M 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 BTQ 1 1
2 BTN 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 BNI 0.554054 0.656716
11 41M 0.554054 0.830189
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 : 3T2W; Ligand: BTN; Similar sites found with APoc: 175
This union binding pocket(no: 1) in the query (biounit: 3t2w.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2GJ5 VD3 None
2 4R38 RBF None
3 1LFO OLA None
4 5DJT FMN None
5 1UNB PN1 None
6 1UNB AKG None
7 4XF6 LIP None
8 4XF6 INS None
9 4XF6 ADP None
10 2CM4 RCL None
11 5HA0 LTD None
12 2R5V HHH None
13 3T50 FMN None
14 4MNS 2AX None
15 1VYF OLA None
16 3E85 BSU None
17 5CSD ACD None
18 2BYC FMN None
19 4PLT OXM None
20 4PLT NAI None
21 1X0P FAD None
22 5T9C G3P None
23 4C2V YJA None
24 1OPB RET None
25 1W31 SHO None
26 1DRY AKG None
27 1DRY AAG None
28 1SU2 ATP 1.63934
29 3FW4 CAQ 1.68539
30 4HIA FMN 1.70455
31 5L4S 6KX 1.88679
32 5L4S NAP 1.88679
33 3RGA LSB 2.45902
34 3D72 FAD 2.45902
35 2OBF F83 2.45902
36 3IS2 FAD 2.45902
37 1KQW RTL 2.45902
38 3RGA ILD 2.45902
39 2PR5 FMN 2.45902
40 4OMJ 2TX 2.45902
41 1VLH PNS 2.45902
42 3LF0 ATP 2.63158
43 5XVG 8FX 3.27869
44 4L9I 8PR 3.27869
45 4IJP 1EH 3.27869
46 4XQA 423 3.27869
47 6EOZ 58K 3.27869
48 6EOZ AKG 3.27869
49 3ZGJ RMN 3.27869
50 4M26 AKG 3.27869
51 1QIN GIP 4.09836
52 6MPT C30 4.09836
53 5KD6 LBU 4.09836
54 3OTI C0T 4.09836
55 2HZQ STR 4.09836
56 5KD6 6C7 4.09836
57 5I0U DCY 4.09836
58 2EQA AMP 4.09836
59 3QLM PLM 4.09836
60 4ONA UW1 4.09836
61 2VZZ SCA 4.09836
62 5DQ8 FLF 4.16667
63 4CYI ATP 4.91803
64 2WSB NAD 4.91803
65 4J36 FAD 4.91803
66 4J36 1HR 4.91803
67 4L3L 5FI 4.91803
68 4B1M FRU FRU 4.91803
69 2IID PHE 4.91803
70 2IID FAD 4.91803
71 6CGD GNP 4.91803
72 4NZ6 DLY 4.91803
73 2HKA C3S 4.91803
74 5TBM 79A 5.12821
75 1N5S ADL 5.35714
76 6BU0 IHP 5.7377
77 4WNK 453 5.7377
78 1OGX EQU 5.7377
79 5HV0 AKG 5.7377
80 4GCZ FMN 5.7377
81 5YF9 NIO 5.7377
82 3A7R LAQ 5.7377
83 2IFW ACE PHE LYS PHE PSA LEU AAR 5.7377
84 1SNY NAP 5.7377
85 1MH5 HAL 5.7377
86 2YG2 S1P 5.7377
87 2JAH NDP 5.7377
88 1IND EOT 5.7377
89 2GQS C2R 5.7377
90 5ML3 DL3 6.55738
91 5BU3 4W9 6.55738
92 4FFG LBS 6.55738
93 5O9W AKG 6.55738
94 1VA6 ADP 6.55738
95 1VA6 P2S 6.55738
96 2CSN CKI 6.55738
97 1KGI T4A 6.55738
98 4NZN 2OU 6.55738
99 4NZN ANP 6.55738
100 2JAP NDP 6.55738
101 4WO4 JLS 6.55738
102 4BXF AKG 6.55738
103 4TW7 37K 6.55738
104 5HWO HMG 6.55738
105 5KWY C3S 6.55738
106 1YRX FMN 6.61157
107 1QY1 PRZ 7.37705
108 6BXI ANP 7.37705
109 3ORK AGS 7.37705
110 4D06 NAR 7.37705
111 4CQM NAP 7.37705
112 5KGS 6SR 7.37705
113 4NS0 PIO 8.19672
114 3GE7 AFQ 8.19672
115 5UIU 8CG 8.19672
116 4YZ5 SLT 8.19672
117 2ZRU FMN 8.19672
118 3N9O OGA 8.19672
119 3N9P OGA 8.19672
120 4L80 1VU 8.19672
121 1E5F PLP 8.19672
122 5GT9 NAP 8.19672
123 2BOS GLA GAL 8.82353
124 3PQB VGP 9.01639
125 4QTB 38Z 9.01639
126 5BVE 4VG 9.01639
127 5G61 FNY 9.01639
128 5NUF NAD 9.03614
129 5NUE NAD 9.03614
130 3Q8G PEE 9.83607
131 1ZB6 GST 9.83607
132 1ZB6 DIN 9.83607
133 3QUZ QUV 9.83607
134 5EO8 TFU 9.83607
135 1WMA AB3 9.83607
136 1WMA NDP 9.83607
137 1ME8 RVP 9.83607
138 4P6C RES 9.83607
139 2PVN P63 9.83607
140 2E56 MYR 9.83607
141 1V7R CIT 10.6557
142 2YNE YNE 10.6557
143 2YNE NHW 10.6557
144 3EWK FAD 10.6557
145 2QL9 CIT 10.6557
146 1GT4 UNA 10.6557
147 4MIB 28M 11.4754
148 3LXN MI1 11.4754
149 2BPM 529 11.4754
150 6C0T EE4 11.4754
151 5SVV FMN 12.2951
152 2JLD AG1 13.1148
153 2GU8 796 13.1148
154 3I6I NDP 13.1148
155 2QCS ANP 13.1148
156 4B5W PYR 13.1148
157 3FHI ANP 13.1148
158 2RHQ GAX 13.1148
159 3KV5 OGA 13.1148
160 4HKP TKW 13.1148
161 4P8K FAD 13.9344
162 5L6G XYP 15.5738
163 1DMH LIO 17.2131
164 4AZW ATP 18.8525
165 3GM5 CIT 19.6721
166 5A1T OXM 19.6721
167 2J8C U10 22.1311
168 4EE7 PIS 22.1311
169 2GOO NDG 22.807
170 5IXG OTP 22.9508
171 5Y4K AKR 24.5902
172 4M1U A2G MBG 24.5902
173 2JDR L20 26.2295
174 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 26.2295
175 4OTK MLI 37.7049
Pocket No.: 2; Query (leader) PDB : 3T2W; Ligand: BTN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3t2w.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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