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Showing PDB: 4RJK

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Receptor | Ligand | View in 3D

Family: 90% | 70% | 50% | site

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      Structure Biounit | Ligand Information

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Family 90% : .ZIP | .CSV

Class         : .ZIP | .CSV

Receptor

PDB id	Resolution	Class	Description	Source	Keywords
4RJK	2.5 Å	EC: 4.1.3.18	ACETOLACTATE SYNTHASE FROM BACILLUS SUBTILIS BOUND TO LTHDP FORM II	BACILLUS SUBTILIS	LYASE THDP
Ref.:	DETAILED STRUCTURE-FUNCTION CORRELATIONS OF BACILLU SUBTILIS ACETOLACTATE SYNTHASE. CHEMBIOCHEM V. 16 110 2015

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
PG4	D:603; B:603; E:604; A:603; A:608; B:605; E:607; A:604; F:603; H:603; D:607; A:606; E:609; C:603; C:605; F:607; B:606; H:604; E:603; A:607; D:609; A:605; C:607; D:606; E:608; D:604; C:606; G:605; B:607; F:604; F:606; E:606; D:608; E:605; F:605; G:606; D:605; G:603; F:608; C:604; G:604; B:604;	Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid; Invalid;	none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none; none;	submit data		194.226	C8 H18 O5	C(COC...
PYR	F:609; F:610; G:607; H:605; G:608;	Valid; Valid; Valid; Valid; Valid;	none; none; none; none; none;	submit data		88.062	C3 H4 O3	CC(=O...
TPP	A:601; F:601; E:601; B:601; D:601; C:601; G:601;	Valid; Valid; Valid; Valid; Valid; Valid; Valid;	none; none; none; none; none; none; none;	submit data		425.314	C12 H19 N4 O7 P2 S	Cc1c(...
MG	C:602; E:602; D:602; H:602; F:602; G:602; A:602; B:602;	Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein; Part of Protein;	none; none; none; none; none; none; none; none;	submit data		24.305	Mg	[Mg+2...
TDL	H:601;	Valid;	none;	submit data		513.376	C15 H23 N4 O10 P2 S	Cc1c(...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
4RJK	2.5 Å	EC: 4.1.3.18	ACETOLACTATE SYNTHASE FROM BACILLUS SUBTILIS BOUND TO LTHDP FORM II	BACILLUS SUBTILIS	LYASE THDP
Ref.:	DETAILED STRUCTURE-FUNCTION CORRELATIONS OF BACILLU SUBTILIS ACETOLACTATE SYNTHASE. CHEMBIOCHEM V. 16 110 2015

Members (2)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	4RJK	-	PYR	C3 H4 O3	CC(=O)C(=O....
2	4RJJ	-	TPP	C12 H19 N4 O7 P2 S	Cc1c(sc[n+....

70% Homology Family (2)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	4RJK	-	PYR	C3 H4 O3	CC(=O)C(=O....
2	4RJJ	-	TPP	C12 H19 N4 O7 P2 S	Cc1c(sc[n+....

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	4RJK	-	PYR	C3 H4 O3	CC(=O)C(=O....
2	4RJJ	-	TPP	C12 H19 N4 O7 P2 S	Cc1c(sc[n+....
3	1OZF	-	TPP	C12 H19 N4 O7 P2 S	Cc1c(sc[n+....
4	1OZG	-	HE3	C14 H22 N4 O8 P2 S	Cc1ncc2c(n....
5	1OZH	-	HE3	C14 H22 N4 O8 P2 S	Cc1ncc2c(n....

Polypharmacology

Similar Ligands (2D)

Ligand no: 1; Ligand: PYR; Similar ligands found: 7

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	PYR	1	1
2	ACY	0.636364	0.636364
3	OXD	0.545455	0.642857
4	F50	0.428571	0.6
5	2KT	0.411765	0.733333
6	AAE	0.411765	0.625
7	KIV	0.411765	0.785714

Ligand no: 2; Ligand: TPP; Similar ligands found: 48

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	TPP	1	1
2	V4E	0.891892	1
3	TDP	0.84	0.985714
4	TPS	0.816901	0.957143
5	NDQ	0.769231	0.909091
6	TMV	0.769231	0.958333
7	2TP	0.725	0.932432
8	VNP	0.721519	0.958904
9	VIB	0.621622	0.75
10	PYI	0.581395	0.887324
11	HTL	0.566667	0.958904
12	TDW	0.566667	0.972222
13	AUJ	0.55914	0.921053
14	N1T	0.556818	0.985714
15	FTP	0.551724	0.835616
16	THV	0.548387	0.958904
17	TPW	0.546512	0.9
18	WWF	0.542553	0.933333
19	TD6	0.540816	0.921053
20	THY	0.536842	0.945946
21	TOG	0.536082	0.921053
22	TDL	0.53125	0.897436
23	THW	0.530612	0.958904
24	TD9	0.53	0.921053
25	TD8	0.53	0.921053
26	TDK	0.525773	0.921053
27	D7K	0.490566	0.909091
28	R1T	0.489362	0.887324
29	S1T	0.489362	0.887324
30	TPU	0.483146	0.842105
31	5SR	0.479167	0.945205
32	T6F	0.476636	0.897436
33	T5X	0.476636	0.897436
34	1U0	0.474227	0.84
35	8PA	0.459459	0.945946
36	8EO	0.457447	0.92
37	8FL	0.457447	0.894737
38	TZD	0.451613	0.883117
39	O2T	0.45098	0.909091
40	TDM	0.443299	0.894737
41	8EL	0.442105	0.894737
42	G8G	0.44086	0.805195
43	TDN	0.415842	0.871795
44	THD	0.411765	0.839506
45	8N9	0.411765	0.839506
46	MP5	0.407895	0.676056
47	TD7	0.40566	0.85
48	DPX	0.4	0.734177

Ligand no: 3; Ligand: TDL; Similar ligands found: 41

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	TDL	1	1
2	AUJ	0.752809	0.974359
3	TDK	0.728261	0.949367
4	O2T	0.691489	0.987179
5	HTL	0.652174	0.935897
6	D7K	0.640777	0.9375
7	T6F	0.640777	0.95
8	T5X	0.640777	0.95
9	TD6	0.62	0.925
10	TDW	0.617021	0.923077
11	TOG	0.616162	0.925
12	THV	0.614583	0.911392
13	WWF	0.608247	0.888889
14	TD9	0.607843	0.925
15	TD8	0.607843	0.925
16	THY	0.585859	0.9
17	5SR	0.57732	0.923077
18	THW	0.563107	0.911392
19	TPP	0.53125	0.897436
20	8PA	0.517544	0.9
21	V4E	0.49505	0.897436
22	TDP DX5	0.478261	0.925
23	PYI	0.47	0.797468
24	TPW	0.469388	0.807692
25	1U0	0.466667	0.825
26	S1T	0.466019	0.820513
27	R1T	0.466019	0.820513
28	8EO	0.465347	0.831325
29	1Y7 TDP	0.462185	0.925
30	TDP	0.446602	0.884615
31	TPU	0.444444	0.783133
32	1TP	0.423423	0.974359
33	8FL	0.423077	0.809524
34	2TP	0.419048	0.864198
35	TPS	0.414141	0.858974
36	TDM	0.411215	0.853659
37	QSP	0.410256	0.903614
38	NDQ	0.40566	0.845238
39	TMV	0.40566	0.8625
40	TZD	0.403846	0.821429
41	TDN	0.4	0.833333

Similar Ligands (3D)

Ligand no: 1; Ligand: PYR; Similar ligands found: 403

No:	Ligand	Similarity coefficient
1	OXM	1.0000
2	HBS	1.0000
3	HBR	1.0000
4	NAK	1.0000
5	ALQ	1.0000
6	DAL	1.0000
7	ALA	1.0000
8	NIS	1.0000
9	2OP	1.0000
10	LAC	1.0000
11	PYM	1.0000
12	OXL	1.0000
13	BUO	1.0000
14	HGY	1.0000
15	5Y9	1.0000
16	TF4	0.9897
17	THR	0.9859
18	BU4	0.9801
19	DXX	0.9793
20	39J	0.9787
21	MB3	0.9783
22	DGY	0.9781
23	03W	0.9781
24	1AC	0.9772
25	AOA	0.9760
26	SER	0.9754
27	3ZS	0.9752
28	BAL	0.9734
29	PPI	0.9734
30	3OH	0.9733
31	HSL	0.9723
32	3PY	0.9721
33	KSW	0.9709
34	DSN	0.9707
35	BMD	0.9701
36	FAH	0.9700
37	HIU	0.9691
38	NIE	0.9688
39	GLV	0.9687
40	HUI	0.9681
41	GLY	0.9679
42	J3K	0.9679
43	CYS	0.9678
44	DE2	0.9673
45	3TR	0.9670
46	KG7	0.9663
47	4AX	0.9663
48	A3B	0.9661
49	DBB	0.9661
50	2RA	0.9657
51	2A3	0.9652
52	2AI	0.9651
53	ALF	0.9650
54	0PY	0.9650
55	DMI	0.9642
56	3MT	0.9641
57	6SP	0.9637
58	1CB	0.9637
59	SAR	0.9628
60	GBL	0.9626
61	HOW	0.9623
62	AKR	0.9623
63	2MZ	0.9618
64	AMT	0.9618
65	1MZ	0.9611
66	2A1	0.9611
67	7EX	0.9610
68	MMZ	0.9609
69	DCY	0.9605
70	MR3	0.9604
71	GOA	0.9603
72	C2N	0.9599
73	5MP	0.9594
74	B20	0.9593
75	BAQ	0.9591
76	4MZ	0.9590
77	HAE	0.9589
78	BUA	0.9583
79	BNZ	0.9582
80	P1R	0.9581
81	C5J	0.9580
82	GOL	0.9579
83	F3V	0.9576
84	PHZ	0.9575
85	NHY	0.9574
86	SMB	0.9571
87	ABA	0.9571
88	61G	0.9565
89	HVB	0.9565
90	AGU	0.9561
91	BUQ	0.9560
92	R3W	0.9548
93	ATQ	0.9548
94	DTI	0.9548
95	5KX	0.9548
96	9A4	0.9544
97	BUB	0.9541
98	3CL	0.9533
99	MGX	0.9532
100	XAP	0.9503
101	PZO	0.9499
102	JZ6	0.9497
103	MZY	0.9492
104	NMU	0.9488
105	TRI	0.9486
106	CYH	0.9483
107	CXL	0.9483
108	HAI	0.9477
109	BRP	0.9473
110	MLA	0.9469
111	IPH	0.9456
112	SLP	0.9447
113	HLT	0.9445
114	3HR	0.9444
115	PPF	0.9444
116	TSZ	0.9443
117	3GR	0.9442
118	HVK	0.9439
119	IMD	0.9439
120	HUH	0.9433
121	MLI	0.9429
122	BYZ	0.9426
123	MLM	0.9425
124	3BB	0.9425
125	PYZ	0.9424
126	ATO	0.9421
127	ES3	0.9421
128	LGA	0.9419
129	A2Q	0.9419
130	TAY	0.9417
131	DTL	0.9416
132	PXO	0.9416
133	2AP	0.9414
134	EGD	0.9408
135	XIX	0.9402
136	MBN	0.9400
137	MTG	0.9400
138	40O	0.9400
139	1BP	0.9399
140	3ZQ	0.9392
141	3HL	0.9391
142	MEU	0.9389
143	DMG	0.9389
144	HYN	0.9380
145	BXA	0.9372
146	9PO	0.9367
147	3AP	0.9364
148	4AP	0.9363
149	L60	0.9361
150	HRZ	0.9356
151	V1L	0.9352
152	2IM	0.9352
153	23W	0.9349
154	93B	0.9344
155	GXV	0.9339
156	2HA	0.9330
157	WOT	0.9318
158	CP2	0.9308
159	MZ0	0.9304
160	4XX	0.9303
161	IVA	0.9290
162	8CL	0.9288
163	FP2	0.9285
164	PIH	0.9283
165	MRY	0.9282
166	2HP	0.9280
167	HHN	0.9276
168	JZ0	0.9272
169	LER	0.9271
170	HV2	0.9270
171	CAQ	0.9263
172	TTO	0.9262
173	93Q	0.9262
174	ABU	0.9262
175	L89	0.9258
176	GXE	0.9257
177	HGW	0.9254
178	1AN	0.9252
179	J1Z	0.9247
180	ETF	0.9247
181	76X	0.9244
182	TFB	0.9244
183	BXO	0.9236
184	938	0.9232
185	TCV	0.9231
186	2AF	0.9230
187	IQ0	0.9227
188	FW5	0.9225
189	4DX	0.9222
190	H3M	0.9215
191	8LG	0.9213
192	92Z	0.9212
193	OXE	0.9204
194	24T	0.9194
195	PRI	0.9190
196	D2P	0.9182
197	TMT	0.9179
198	BEW	0.9179
199	MMU	0.9177
200	CEJ	0.9176
201	TMZ	0.9175
202	285	0.9172
203	2CH	0.9170
204	P2D	0.9167
205	HTS	0.9160
206	CHT	0.9157
207	SSN	0.9157
208	ITU	0.9146
209	E60	0.9144
210	NVI	0.9142
211	8FH	0.9138
212	8X3	0.9134
213	6X8	0.9131
214	192	0.9131
215	03S	0.9122
216	HSW	0.9120
217	BAE	0.9118
218	25T	0.9113
219	TAU	0.9111
220	TB0	0.9109
221	2PC	0.9106
222	PRO	0.9106
223	FUS	0.9099
224	SGL	0.9087
225	YAN	0.9086
226	DCD	0.9085
227	280	0.9081
228	TBU	0.9081
229	1SP	0.9081
230	FJO	0.9078
231	PRS	0.9069
232	ALO	0.9064
233	1DH	0.9062
234	DTU	0.9061
235	TMO	0.9056
236	GB	0.9055
237	BVC	0.9054
238	DUC	0.9053
239	TAN	0.9043
240	4JU	0.9042
241	HPY	0.9040
242	LG3	0.9037
243	278	0.9037
244	ODV	0.9032
245	25R	0.9031
246	URA	0.9025
247	ETM	0.9022
248	2HE	0.9019
249	ICN	0.9017
250	DPR	0.9008
251	8GF	0.9006
252	284	0.9004
253	CRS	0.9004
254	FOA	0.9002
255	AKB	0.9001
256	PCR	0.8999
257	POA	0.8998
258	T2C	0.8998
259	BF4	0.8997
260	LG5	0.8996
261	VAL	0.8994
262	PO4	0.8994
263	FMS	0.8991
264	DTT	0.8989
265	MSF	0.8988
266	RP7	0.8988
267	BVG	0.8988
268	TZC	0.8984
269	26D	0.8983
270	HVQ	0.8983
271	2EZ	0.8981
272	P7I	0.8979
273	PAE	0.8977
274	FCN	0.8976
275	TFS	0.8973
276	CYT	0.8970
277	JBN	0.8963
278	BVF	0.8963
279	DA1	0.8962
280	LG4	0.8962
281	PYC	0.8958
282	JAB	0.8956
283	HQE	0.8954
284	EDO	0.8949
285	4JN	0.8947
286	2MH	0.8944
287	TP5	0.8943
288	RCO	0.8941
289	CNH	0.8938
290	FPO	0.8936
291	WO6	0.8934
292	VSO	0.8932
293	3CH	0.8931
294	9X7	0.8931
295	2PA	0.8930
296	CIG	0.8929
297	MAK	0.8922
298	PUT	0.8917
299	FPN	0.8903
300	4CH	0.8897
301	1DU	0.8896
302	BML	0.8895
303	HEW	0.8895
304	ECE	0.8893
305	PLQ	0.8892
306	B3R	0.8891
307	IDH	0.8890
308	1XX	0.8890
309	PXY	0.8887
310	HGQ	0.8886
311	RSF	0.8886
312	ISU	0.8877
313	4HS	0.8873
314	BRJ	0.8872
315	265	0.8862
316	HHQ	0.8862
317	DAB	0.8857
318	273	0.8857
319	M3T	0.8854
320	SYN	0.8849
321	IOL	0.8841
322	4H2	0.8839
323	HCS	0.8829
324	NEQ	0.8823
325	C21	0.8819
326	NCM	0.8815
327	HSE	0.8814
328	MMQ	0.8813
329	ART	0.8805
330	PEJ	0.8805
331	YHO	0.8801
332	CSS	0.8790
333	OSM	0.8786
334	NVA	0.8784
335	CP	0.8779
336	URF	0.8769
337	SMV	0.8769
338	ICC	0.8766
339	MTD	0.8763
340	282	0.8757
341	NOE	0.8738
342	1MC	0.8736
343	ICP	0.8735
344	TDR	0.8735
345	DCL	0.8728
346	3SY	0.8728
347	APY	0.8722
348	FPY	0.8718
349	4HO	0.8703
350	ACT	0.8702
351	MWJ	0.8697
352	AMC	0.8696
353	XYD	0.8696
354	ABN	0.8690
355	27Y	0.8685
356	A1U	0.8684
357	1PT	0.8683
358	MWM	0.8682
359	4CL	0.8680
360	3MC	0.8680
361	HY3	0.8678
362	0CT	0.8678
363	TZZ	0.8678
364	9XN	0.8677
365	MZG	0.8675
366	MCT	0.8674
367	5MH	0.8673
368	BR9	0.8669
369	1AB	0.8669
370	GVH	0.8667
371	WBU	0.8666
372	JZ1	0.8657
373	0R1	0.8656
374	JZ2	0.8655
375	ACM	0.8655
376	4JJ	0.8651
377	IHG	0.8650
378	4JP	0.8649
379	BZI	0.8649
380	1MR	0.8648
381	5UC	0.8646
382	FFP	0.8642
383	IND	0.8642
384	R8A	0.8639
385	EDG	0.8635
386	9CL	0.8633
387	PYJ	0.8631
388	NBE	0.8626
389	LZ1	0.8626
390	BZF	0.8625
391	IUR	0.8618
392	JZ3	0.8618
393	FLM	0.8612
394	73M	0.8600
395	PY7	0.8599
396	3FA	0.8595
397	AXO	0.8594
398	MBD	0.8583
399	SIN	0.8579
400	SEY	0.8576
401	HBX	0.8571
402	AF3	0.8571
403	PYG	0.8569

Ligand no: 2; Ligand: TPP; Similar ligands found: 4

No:	Ligand	Similarity coefficient
1	8EF	0.9955
2	TP9	0.9752
3	HTD	0.9623
4	HE3	0.9027

Ligand no: 3; Ligand: TDL; Similar ligands found: 4

No:	Ligand	Similarity coefficient
1	TPP PYR	0.9845
2	8N9	0.8976
3	THD	0.8823
4	HE3	0.8530

Similar Binding Sites (Proteins are less than 50% similar to leader)

Pocket No.: 1; Query (leader) PDB : 4RJK; Ligand: TDL; Similar sites found with APoc: 30

This union binding pocket(no: 1) in the query (biounit: 4rjk.bio3) has 31 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	2NXW	TPP	39.115
2	2NXW	TPP	39.115
3	4D5G	FAD	40.1051
4	4D5G	TPP	40.1051
5	4D5G	FAD	40.1051
6	4D5G	TPP	40.1051
7	1UPA	TPP	46.9459
8	2IHT	TPP	46.9459
9	2IHT	TPP	46.9459
10	1UPA	TPP	46.9459
11	2IHT	TPP	46.9459
12	1UPA	TPP	46.9459
13	1UPA	TPP	46.9459
14	2IHT	TPP	46.9459
15	2IHU	TP9	47.8185
16	2IHU	TP9	47.8185
17	2IHU	TP9	47.8185
18	2IHU	TP9	47.8185
19	1T9D	FAD	48.5114
20	1T9D	P25	48.5114
21	1T9D	1MM	48.5114
22	1T9D	PYD	48.5114
23	1T9D	PYD	48.5114
24	1T9D	P25	48.5114
25	1T9D	FAD	48.5114
26	1T9D	1MM	48.5114
27	5WKC	AUJ	48.5114
28	5WKC	TP9	48.5114
29	5WKC	TP9	48.5114
30	5WKC	TP9	48.5114

Pocket No.: 2; Query (leader) PDB : 4RJK; Ligand: TDL; 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: 4rjk.bio3) has 31 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 3; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 3) in the query (biounit: 4rjk.bio3) has 3 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 4; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 4) in the query (biounit: 4rjk.bio3) has 3 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 5; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 36

This union binding pocket(no: 5) in the query (biounit: 4rjk.bio3) has 29 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	2NXW	TPP	39.115
2	2NXW	TPP	39.115
3	4D5G	FAD	40.1051
4	4D5G	TPP	40.1051
5	4D5G	TPP	40.1051
6	4D5G	FAD	40.1051
7	2UZ1	TPP	43.7828
8	3IAE	D7K	43.7828
9	2UZ1	TPP	43.7828
10	2UZ1	TPP	43.7828
11	2UZ1	TPP	43.7828
12	3IAE	D7K	43.7828
13	1UPA	TPP	46.9459
14	2IHT	TPP	46.9459
15	2IHT	TPP	46.9459
16	1UPA	TPP	46.9459
17	2IHT	TPP	46.9459
18	1UPA	TPP	46.9459
19	1UPA	TPP	46.9459
20	2IHT	TPP	46.9459
21	2IHU	TP9	47.8185
22	2IHU	TP9	47.8185
23	2IHU	TP9	47.8185
24	2IHU	TP9	47.8185
25	5WKC	TP9	48.5114
26	5WKC	AUJ	48.5114
27	5WKC	TP9	48.5114
28	5WKC	TP9	48.5114
29	1T9D	P25	48.5114
30	1T9D	1MM	48.5114
31	1T9D	FAD	48.5114
32	1T9D	PYD	48.5114
33	1T9D	1MM	48.5114
34	1T9D	PYD	48.5114
35	1T9D	P25	48.5114
36	1T9D	FAD	48.5114

Pocket No.: 6; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 6) in the query (biounit: 4rjk.bio3) has 29 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 7; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 7) in the query (biounit: 4rjk.bio3) has 3 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 8; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 8) in the query (biounit: 4rjk.bio3) has 3 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 9; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 9) in the query (biounit: 4rjk.bio3) has 10 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 10; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 10) in the query (biounit: 4rjk.bio3) has 10 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 11; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 33

This union binding pocket(no: 11) in the query (biounit: 4rjk.bio1) has 29 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	4D5G	FAD	40.1051
2	4D5G	TPP	40.1051
3	4D5G	TPP	40.1051
4	4D5G	FAD	40.1051
5	2UZ1	TPP	43.7828
6	2UZ1	TPP	43.7828
7	2UZ1	TPP	43.7828
8	2UZ1	TPP	43.7828
9	1YBH	P22	44.6585
10	1UPA	TPP	46.9459
11	1UPA	TPP	46.9459
12	2IHT	TPP	46.9459
13	2IHT	TPP	46.9459
14	2IHT	TPP	46.9459
15	1UPA	TPP	46.9459
16	1UPA	TPP	46.9459
17	2IHT	TPP	46.9459
18	5WKC	TP9	48.5114
19	5WKC	TP9	48.5114
20	5WKC	TP9	48.5114
21	1T9D	P22	48.5114
22	1T9D	P22	48.5114
23	5WKC	AUJ	48.5114
24	1T9D	P25	48.5114
25	1T9D	PYD	48.5114
26	1T9D	FAD	48.5114
27	1T9D	1MM	48.5114
28	1T9D	P25	48.5114
29	1T9D	FAD	48.5114
30	1T9D	1MM	48.5114
31	1T9D	PYD	48.5114
32	1T9D	PYD	48.5114
33	1T9D	PYD	48.5114

Pocket No.: 12; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 33

This union binding pocket(no: 12) in the query (biounit: 4rjk.bio1) has 29 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	4D5G	FAD	40.1051
2	4D5G	TPP	40.1051
3	4D5G	FAD	40.1051
4	4D5G	TPP	40.1051
5	2UZ1	TPP	43.7828
6	2UZ1	TPP	43.7828
7	2UZ1	TPP	43.7828
8	2UZ1	TPP	43.7828
9	1YBH	P22	44.6585
10	1UPA	TPP	46.9459
11	1UPA	TPP	46.9459
12	2IHT	TPP	46.9459
13	2IHT	TPP	46.9459
14	1UPA	TPP	46.9459
15	2IHT	TPP	46.9459
16	1UPA	TPP	46.9459
17	2IHT	TPP	46.9459
18	5WKC	TP9	48.5114
19	5WKC	TP9	48.5114
20	5WKC	TP9	48.5114
21	1T9D	P22	48.5114
22	1T9D	P22	48.5114
23	5WKC	AUJ	48.5114
24	1T9D	PYD	48.5114
25	1T9D	FAD	48.5114
26	1T9D	1MM	48.5114
27	1T9D	P25	48.5114
28	1T9D	PYD	48.5114
29	1T9D	PYD	48.5114
30	1T9D	FAD	48.5114
31	1T9D	1MM	48.5114
32	1T9D	P25	48.5114
33	1T9D	PYD	48.5114

Pocket No.: 13; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 33

This union binding pocket(no: 13) in the query (biounit: 4rjk.bio1) has 28 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	4D5G	FAD	40.1051
2	4D5G	TPP	40.1051
3	4D5G	FAD	40.1051
4	4D5G	TPP	40.1051
5	2UZ1	TPP	43.7828
6	2UZ1	TPP	43.7828
7	2UZ1	TPP	43.7828
8	2UZ1	TPP	43.7828
9	1YBH	P22	44.6585
10	1UPA	TPP	46.9459
11	1UPA	TPP	46.9459
12	2IHT	TPP	46.9459
13	2IHT	TPP	46.9459
14	1UPA	TPP	46.9459
15	2IHT	TPP	46.9459
16	1UPA	TPP	46.9459
17	2IHT	TPP	46.9459
18	5WKC	TP9	48.5114
19	5WKC	TP9	48.5114
20	5WKC	TP9	48.5114
21	1T9D	P22	48.5114
22	1T9D	1MM	48.5114
23	1T9D	P25	48.5114
24	1T9D	FAD	48.5114
25	1T9D	PYD	48.5114
26	1T9D	P25	48.5114
27	1T9D	FAD	48.5114
28	1T9D	PYD	48.5114
29	1T9D	1MM	48.5114
30	1T9D	P22	48.5114
31	5WKC	AUJ	48.5114
32	1T9D	PYD	48.5114
33	1T9D	PYD	48.5114

Pocket No.: 14; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 33

This union binding pocket(no: 14) in the query (biounit: 4rjk.bio1) has 29 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	4D5G	FAD	40.1051
2	4D5G	TPP	40.1051
3	4D5G	FAD	40.1051
4	4D5G	TPP	40.1051
5	2UZ1	TPP	43.7828
6	2UZ1	TPP	43.7828
7	2UZ1	TPP	43.7828
8	2UZ1	TPP	43.7828
9	1YBH	P22	44.6585
10	1UPA	TPP	46.9459
11	1UPA	TPP	46.9459
12	2IHT	TPP	46.9459
13	2IHT	TPP	46.9459
14	1UPA	TPP	46.9459
15	2IHT	TPP	46.9459
16	1UPA	TPP	46.9459
17	2IHT	TPP	46.9459
18	5WKC	TP9	48.5114
19	5WKC	TP9	48.5114
20	5WKC	TP9	48.5114
21	1T9D	P22	48.5114
22	1T9D	P22	48.5114
23	5WKC	AUJ	48.5114
24	1T9D	PYD	48.5114
25	1T9D	PYD	48.5114
26	1T9D	P25	48.5114
27	1T9D	1MM	48.5114
28	1T9D	FAD	48.5114
29	1T9D	PYD	48.5114
30	1T9D	PYD	48.5114
31	1T9D	FAD	48.5114
32	1T9D	1MM	48.5114
33	1T9D	P25	48.5114

Pocket No.: 15; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 33

This union binding pocket(no: 15) in the query (biounit: 4rjk.bio2) has 29 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	4D5G	FAD	40.1051
2	4D5G	TPP	40.1051
3	4D5G	TPP	40.1051
4	4D5G	FAD	40.1051
5	2UZ1	TPP	43.7828
6	2UZ1	TPP	43.7828
7	2UZ1	TPP	43.7828
8	2UZ1	TPP	43.7828
9	1YBH	P22	44.6585
10	1UPA	TPP	46.9459
11	1UPA	TPP	46.9459
12	2IHT	TPP	46.9459
13	2IHT	TPP	46.9459
14	2IHT	TPP	46.9459
15	1UPA	TPP	46.9459
16	1UPA	TPP	46.9459
17	2IHT	TPP	46.9459
18	5WKC	TP9	48.5114
19	5WKC	TP9	48.5114
20	5WKC	TP9	48.5114
21	1T9D	P22	48.5114
22	1T9D	P22	48.5114
23	5WKC	AUJ	48.5114
24	1T9D	PYD	48.5114
25	1T9D	FAD	48.5114
26	1T9D	P25	48.5114
27	1T9D	PYD	48.5114
28	1T9D	1MM	48.5114
29	1T9D	1MM	48.5114
30	1T9D	PYD	48.5114
31	1T9D	FAD	48.5114
32	1T9D	P25	48.5114
33	1T9D	PYD	48.5114

Pocket No.: 16; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 16) in the query (biounit: 4rjk.bio2) has 29 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 17; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 17) in the query (biounit: 4rjk.bio2) has 5 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 18; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 18) in the query (biounit: 4rjk.bio2) has 5 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 19; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 33

This union binding pocket(no: 19) in the query (biounit: 4rjk.bio2) has 29 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	4D5G	FAD	40.1051
2	4D5G	TPP	40.1051
3	4D5G	TPP	40.1051
4	4D5G	FAD	40.1051
5	2UZ1	TPP	43.7828
6	2UZ1	TPP	43.7828
7	2UZ1	TPP	43.7828
8	2UZ1	TPP	43.7828
9	1YBH	P22	44.6585
10	1UPA	TPP	46.9459
11	1UPA	TPP	46.9459
12	2IHT	TPP	46.9459
13	2IHT	TPP	46.9459
14	1UPA	TPP	46.9459
15	2IHT	TPP	46.9459
16	1UPA	TPP	46.9459
17	2IHT	TPP	46.9459
18	5WKC	TP9	48.5114
19	5WKC	TP9	48.5114
20	5WKC	TP9	48.5114
21	1T9D	P22	48.5114
22	1T9D	P22	48.5114
23	5WKC	AUJ	48.5114
24	1T9D	FAD	48.5114
25	1T9D	PYD	48.5114
26	1T9D	P25	48.5114
27	1T9D	1MM	48.5114
28	1T9D	P25	48.5114
29	1T9D	FAD	48.5114
30	1T9D	PYD	48.5114
31	1T9D	1MM	48.5114
32	1T9D	PYD	48.5114
33	1T9D	PYD	48.5114

Pocket No.: 20; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 20) in the query (biounit: 4rjk.bio2) has 29 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 21; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 21) in the query (biounit: 4rjk.bio2) has 7 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 22; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 22) in the query (biounit: 4rjk.bio2) has 7 residues
No:	Leader PDB	Ligand	Sequence Similarity

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