PDB-7g00: Crystal Structure of human FABP1 in complex with 2-[[3-(5-tert-bu...

Basic information

• Entry: Database: PDB / ID: 7g00
• Title: Crystal Structure of human FABP1 in complex with 2-[[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
• Components: Fatty acid-binding protein, liver
• Keywords: LIPID BINDING PROTEIN / FATTY ACID BINDING PROTEIN / CYTOPLASM / LIPID-BINDING / TRANSPORT / PROTEIN BINDING

Function / homology

Function:

cellular detoxification / Heme degradation / Triglyceride catabolism / antioxidant activity / peroxisomal matrix / fatty acid transport / Regulation of lipid metabolism by PPARalpha / fatty acid binding / PPARA activates gene expression / Cytoprotection by HMOX1 / cellular response to hydrogen peroxide / cellular response to hypoxia / chromatin binding / extracellular exosome / nucleoplasm / nucleus / cytosol

Domain/homology:

Lipocalin / cytosolic fatty-acid binding protein family / Cytosolic fatty-acid binding proteins signature. / Intracellular lipid binding protein / Cytosolic fatty-acid binding / Calycin beta-barrel core domain / Calycin / Lipocalin / Beta Barrel / Mainly Beta

Component:

THIOCYANATE ION / Chem-WII / Fatty acid-binding protein, liver

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.6 Å
• Authors: Ehler, A. / Benz, J. / Obst, U. / Neidhart, W. / Rudolph, M.G.

Funding support

Switzerland, 1items

Organization	Grant number	Country
F. Hoffmann-La Roche LTD		Switzerland

• Citation: Journal: Acta Crystallogr D Struct Biol / Year: 2025; Title: A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.; Authors: Ehler, A. / Bartelmus, C. / Benz, J. / Plitzko, I. / Rudolph, M.G.

History

Deposition	Apr 27, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 14, 2023	Provider: repository / Type: Initial release
Revision 1.1	Apr 3, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2	Aug 13, 2025	Group: Database references / Structure summary / Category: citation / citation_author / pdbx_entry_details Item: _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _pdbx_entry_details.has_protein_modification

Assembly

Deposited unit

A: Fatty acid-binding protein, liver

B: Fatty acid-binding protein, liver

C: Fatty acid-binding protein, liver

D: Fatty acid-binding protein, liver

E: Fatty acid-binding protein, liver

F: Fatty acid-binding protein, liver

G: Fatty acid-binding protein, liver

H: Fatty acid-binding protein, liver

I: Fatty acid-binding protein, liver

J: Fatty acid-binding protein, liver

K: Fatty acid-binding protein, liver

L: Fatty acid-binding protein, liver

M: Fatty acid-binding protein, liver

N: Fatty acid-binding protein, liver

O: Fatty acid-binding protein, liver

P: Fatty acid-binding protein, liver

hetero molecules

Summary:

• 240 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	239,716	48
Polymers	232,138	16
Non-polymers	7,577	32
Water	4,702	261

1

A: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• Evidence: gel filtration, elutes as a monomer
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,982	3
Polymers	14,509	1
Non-polymers	474	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

2

B: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	15,040	4
Polymers	14,509	1
Non-polymers	532	3
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

3

C: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 14.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,924	2
Polymers	14,509	1
Non-polymers	416	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

4

D: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,982	3
Polymers	14,509	1
Non-polymers	474	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

5

E: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,982	3
Polymers	14,509	1
Non-polymers	474	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

6

F: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,982	3
Polymers	14,509	1
Non-polymers	474	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

7

G: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,982	3
Polymers	14,509	1
Non-polymers	474	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

8

H: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,982	3
Polymers	14,509	1
Non-polymers	474	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

9

I: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,982	3
Polymers	14,509	1
Non-polymers	474	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

10

J: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	15,040	4
Polymers	14,509	1
Non-polymers	532	3
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

11

K: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 14.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,924	2
Polymers	14,509	1
Non-polymers	416	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

12

L: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,982	3
Polymers	14,509	1
Non-polymers	474	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

13

M: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,982	3
Polymers	14,509	1
Non-polymers	474	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

14

N: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,982	3
Polymers	14,509	1
Non-polymers	474	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

15

O: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,982	3
Polymers	14,509	1
Non-polymers	474	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

16

P: Fatty acid-binding protein, liver

hetero molecules

Summary:

• defined by author
• 15 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	14,982	3
Polymers	14,509	1
Non-polymers	474	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Unit cell

Length a, b, c (Å)	78.698, 129.581, 115.914
Angle α, β, γ (deg.)	90.000, 90.110, 90.000
Int Tables number	4
Space group name H-M	P1211

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A and (resseq 3:19 or resseq 21:24 or resseq...
2	1	chain B and (resseq 3:19 or resseq 21:24 or resseq...
3	1	chain C and (resseq 3:19 or resseq 21:24 or resseq...
4	1	chain D and (resseq 3:19 or resseq 21:24 or resseq...
5	1	chain E and (resseq 3:19 or resseq 21:24 or resseq...
6	1	chain F and (resseq 3:19 or resseq 21:24 or resseq...
7	1	chain G and (resseq 3:19 or resseq 21:24 or resseq...
8	1	chain H and (resseq 3:19 or resseq 21:24 or resseq...
9	1	chain I and (resseq 3:19 or resseq 21:24 or resseq...
10	1	chain J and (resseq 3:19 or resseq 21:24 or resseq...
11	1	chain K and (resseq 3:19 or resseq 21:24 or resseq...
12	1	chain L and (resseq 3:19 or resseq 21:24 or resseq...
13	1	chain M and (resseq 3:19 or resseq 21:24 or resseq...
14	1	chain N and (resseq 3:19 or resseq 21:24 or resseq...
15	1	chain O and (resseq 3:19 or resseq 21:24 or resseq...
16	1	chain P and (resseq 3:19 or resseq 21:24 or resseq...

NCS domain segments:

Ens-ID: 1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	PHE	PHE	MET	MET	chain A and (resseq 3:19 or resseq 21:24 or resseq...	A	A	3 - 19	6 - 22
1	2	MET	MET	ILE	ILE	chain A and (resseq 3:19 or resseq 21:24 or resseq...	A	A	1 - 127	4 - 130
1	3	MET	MET	ILE	ILE	chain A and (resseq 3:19 or resseq 21:24 or resseq...	A	A	1 - 127	4 - 130
1	4	MET	MET	ILE	ILE	chain A and (resseq 3:19 or resseq 21:24 or resseq...	A	A	1 - 127	4 - 130
1	5	MET	MET	ILE	ILE	chain A and (resseq 3:19 or resseq 21:24 or resseq...	A	A	1 - 127	4 - 130
1	6	ILE	ILE	ILE	ILE	chain A and (resseq 3:19 or resseq 21:24 or resseq...	A	A	118 - 127	121 - 130
2	1	PHE	PHE	MET	MET	chain B and (resseq 3:19 or resseq 21:24 or resseq...	B	B	3 - 19	6 - 22
2	2	ALA	ALA	LEU	LEU	chain B and (resseq 3:19 or resseq 21:24 or resseq...	B	B	21 - 24	24 - 27
2	3	ILE	ILE	GLN	GLN	chain B and (resseq 3:19 or resseq 21:24 or resseq...	B	B	29 - 43	32 - 46
2	4	PHE	PHE	ASN	ASN	chain B and (resseq 3:19 or resseq 21:24 or resseq...	B	B	48 - 97	51 - 100
2	5	VAL	VAL	GLY	GLY	chain B and (resseq 3:19 or resseq 21:24 or resseq...	B	B	101 - 116	104 - 119
2	6	ILE	ILE	ILE	ILE	chain B and (resseq 3:19 or resseq 21:24 or resseq...	B	B	118 - 127	121 - 130
3	1	PHE	PHE	MET	MET	chain C and (resseq 3:19 or resseq 21:24 or resseq...	C	C	3 - 19	6 - 22
3	2	MET	MET	ILE	ILE	chain C and (resseq 3:19 or resseq 21:24 or resseq...	C	C	1 - 127	4 - 130
3	3	MET	MET	ILE	ILE	chain C and (resseq 3:19 or resseq 21:24 or resseq...	C	C	1 - 127	4 - 130
3	4	MET	MET	ILE	ILE	chain C and (resseq 3:19 or resseq 21:24 or resseq...	C	C	1 - 127	4 - 130
3	5	MET	MET	ILE	ILE	chain C and (resseq 3:19 or resseq 21:24 or resseq...	C	C	1 - 127	4 - 130
3	6	ILE	ILE	ILE	ILE	chain C and (resseq 3:19 or resseq 21:24 or resseq...	C	C	118 - 127	121 - 130
4	1	PHE	PHE	MET	MET	chain D and (resseq 3:19 or resseq 21:24 or resseq...	D	D	3 - 19	6 - 22
4	2	ALA	ALA	LEU	LEU	chain D and (resseq 3:19 or resseq 21:24 or resseq...	D	D	21 - 24	24 - 27
4	3	ILE	ILE	GLN	GLN	chain D and (resseq 3:19 or resseq 21:24 or resseq...	D	D	29 - 43	32 - 46
4	4	PHE	PHE	ASN	ASN	chain D and (resseq 3:19 or resseq 21:24 or resseq...	D	D	48 - 97	51 - 100
4	5	VAL	VAL	GLY	GLY	chain D and (resseq 3:19 or resseq 21:24 or resseq...	D	D	101 - 116	104 - 119
4	6	ILE	ILE	ILE	ILE	chain D and (resseq 3:19 or resseq 21:24 or resseq...	D	D	118 - 127	121 - 130
5	1	PHE	PHE	MET	MET	chain E and (resseq 3:19 or resseq 21:24 or resseq...	E	E	3 - 19	6 - 22
5	2	SER	SER	ILE	ILE	chain E and (resseq 3:19 or resseq 21:24 or resseq...	E	E	-1 - 127	2 - 130
5	3	SER	SER	ILE	ILE	chain E and (resseq 3:19 or resseq 21:24 or resseq...	E	E	-1 - 127	2 - 130
5	4	SER	SER	ILE	ILE	chain E and (resseq 3:19 or resseq 21:24 or resseq...	E	E	-1 - 127	2 - 130
5	5	SER	SER	ILE	ILE	chain E and (resseq 3:19 or resseq 21:24 or resseq...	E	E	-1 - 127	2 - 130
5	6	ILE	ILE	ILE	ILE	chain E and (resseq 3:19 or resseq 21:24 or resseq...	E	E	118 - 127	121 - 130
6	1	PHE	PHE	MET	MET	chain F and (resseq 3:19 or resseq 21:24 or resseq...	F	F	3 - 19	6 - 22
6	2	ALA	ALA	LEU	LEU	chain F and (resseq 3:19 or resseq 21:24 or resseq...	F	F	21 - 24	24 - 27
6	3	ILE	ILE	GLN	GLN	chain F and (resseq 3:19 or resseq 21:24 or resseq...	F	F	29 - 43	32 - 46
6	4	PHE	PHE	ASN	ASN	chain F and (resseq 3:19 or resseq 21:24 or resseq...	F	F	48 - 97	51 - 100
6	5	VAL	VAL	GLY	GLY	chain F and (resseq 3:19 or resseq 21:24 or resseq...	F	F	101 - 116	104 - 119
6	6	ILE	ILE	ILE	ILE	chain F and (resseq 3:19 or resseq 21:24 or resseq...	F	F	118 - 127	121 - 130
7	1	PHE	PHE	MET	MET	chain G and (resseq 3:19 or resseq 21:24 or resseq...	G	G	3 - 19	6 - 22
7	2	MET	MET	ILE	ILE	chain G and (resseq 3:19 or resseq 21:24 or resseq...	G	G	1 - 127	4 - 130
7	3	MET	MET	ILE	ILE	chain G and (resseq 3:19 or resseq 21:24 or resseq...	G	G	1 - 127	4 - 130
7	4	MET	MET	ILE	ILE	chain G and (resseq 3:19 or resseq 21:24 or resseq...	G	G	1 - 127	4 - 130
7	5	MET	MET	ILE	ILE	chain G and (resseq 3:19 or resseq 21:24 or resseq...	G	G	1 - 127	4 - 130
7	6	ILE	ILE	ILE	ILE	chain G and (resseq 3:19 or resseq 21:24 or resseq...	G	G	118 - 127	121 - 130
8	1	PHE	PHE	MET	MET	chain H and (resseq 3:19 or resseq 21:24 or resseq...	H	H	3 - 19	6 - 22
8	2	ALA	ALA	LEU	LEU	chain H and (resseq 3:19 or resseq 21:24 or resseq...	H	H	21 - 24	24 - 27
8	3	ILE	ILE	GLN	GLN	chain H and (resseq 3:19 or resseq 21:24 or resseq...	H	H	29 - 43	32 - 46
8	4	PHE	PHE	ASN	ASN	chain H and (resseq 3:19 or resseq 21:24 or resseq...	H	H	48 - 97	51 - 100
8	5	VAL	VAL	GLY	GLY	chain H and (resseq 3:19 or resseq 21:24 or resseq...	H	H	101 - 116	104 - 119
8	6	ILE	ILE	ILE	ILE	chain H and (resseq 3:19 or resseq 21:24 or resseq...	H	H	118 - 127	121 - 130
9	1	PHE	PHE	MET	MET	chain I and (resseq 3:19 or resseq 21:24 or resseq...	I	I	3 - 19	6 - 22
9	2	MET	MET	ILE	ILE	chain I and (resseq 3:19 or resseq 21:24 or resseq...	I	I	1 - 127	4 - 130
9	3	MET	MET	ILE	ILE	chain I and (resseq 3:19 or resseq 21:24 or resseq...	I	I	1 - 127	4 - 130
9	4	MET	MET	ILE	ILE	chain I and (resseq 3:19 or resseq 21:24 or resseq...	I	I	1 - 127	4 - 130
9	5	MET	MET	ILE	ILE	chain I and (resseq 3:19 or resseq 21:24 or resseq...	I	I	1 - 127	4 - 130
9	6	ILE	ILE	ILE	ILE	chain I and (resseq 3:19 or resseq 21:24 or resseq...	I	I	118 - 127	121 - 130
10	1	PHE	PHE	MET	MET	chain J and (resseq 3:19 or resseq 21:24 or resseq...	J	J	3 - 19	6 - 22
10	2	ALA	ALA	LEU	LEU	chain J and (resseq 3:19 or resseq 21:24 or resseq...	J	J	21 - 24	24 - 27
10	3	ILE	ILE	GLN	GLN	chain J and (resseq 3:19 or resseq 21:24 or resseq...	J	J	29 - 43	32 - 46
10	4	PHE	PHE	ASN	ASN	chain J and (resseq 3:19 or resseq 21:24 or resseq...	J	J	48 - 97	51 - 100
10	5	VAL	VAL	GLY	GLY	chain J and (resseq 3:19 or resseq 21:24 or resseq...	J	J	101 - 116	104 - 119
10	6	ILE	ILE	ILE	ILE	chain J and (resseq 3:19 or resseq 21:24 or resseq...	J	J	118 - 127	121 - 130
11	1	PHE	PHE	MET	MET	chain K and (resseq 3:19 or resseq 21:24 or resseq...	K	K	3 - 19	6 - 22
11	2	MET	MET	ILE	ILE	chain K and (resseq 3:19 or resseq 21:24 or resseq...	K	K	1 - 127	4 - 130
11	3	MET	MET	ILE	ILE	chain K and (resseq 3:19 or resseq 21:24 or resseq...	K	K	1 - 127	4 - 130
11	4	MET	MET	ILE	ILE	chain K and (resseq 3:19 or resseq 21:24 or resseq...	K	K	1 - 127	4 - 130
11	5	MET	MET	ILE	ILE	chain K and (resseq 3:19 or resseq 21:24 or resseq...	K	K	1 - 127	4 - 130
11	6	ILE	ILE	ILE	ILE	chain K and (resseq 3:19 or resseq 21:24 or resseq...	K	K	118 - 127	121 - 130
12	1	PHE	PHE	MET	MET	chain L and (resseq 3:19 or resseq 21:24 or resseq...	L	L	3 - 19	6 - 22
12	2	ALA	ALA	LEU	LEU	chain L and (resseq 3:19 or resseq 21:24 or resseq...	L	L	21 - 24	24 - 27
12	3	ILE	ILE	GLN	GLN	chain L and (resseq 3:19 or resseq 21:24 or resseq...	L	L	29 - 43	32 - 46
12	4	PHE	PHE	ASN	ASN	chain L and (resseq 3:19 or resseq 21:24 or resseq...	L	L	48 - 97	51 - 100
12	5	VAL	VAL	GLY	GLY	chain L and (resseq 3:19 or resseq 21:24 or resseq...	L	L	101 - 116	104 - 119
12	6	ILE	ILE	ILE	ILE	chain L and (resseq 3:19 or resseq 21:24 or resseq...	L	L	118 - 127	121 - 130
13	1	PHE	PHE	MET	MET	chain M and (resseq 3:19 or resseq 21:24 or resseq...	M	M	3 - 19	6 - 22
13	2	SER	SER	ILE	ILE	chain M and (resseq 3:19 or resseq 21:24 or resseq...	M	M	-1 - 127	2 - 130
13	3	SER	SER	ILE	ILE	chain M and (resseq 3:19 or resseq 21:24 or resseq...	M	M	-1 - 127	2 - 130
13	4	SER	SER	ILE	ILE	chain M and (resseq 3:19 or resseq 21:24 or resseq...	M	M	-1 - 127	2 - 130
13	5	SER	SER	ILE	ILE	chain M and (resseq 3:19 or resseq 21:24 or resseq...	M	M	-1 - 127	2 - 130
13	6	ILE	ILE	ILE	ILE	chain M and (resseq 3:19 or resseq 21:24 or resseq...	M	M	118 - 127	121 - 130
14	1	PHE	PHE	MET	MET	chain N and (resseq 3:19 or resseq 21:24 or resseq...	N	N	3 - 19	6 - 22
14	2	ALA	ALA	LEU	LEU	chain N and (resseq 3:19 or resseq 21:24 or resseq...	N	N	21 - 24	24 - 27
14	3	ILE	ILE	GLN	GLN	chain N and (resseq 3:19 or resseq 21:24 or resseq...	N	N	29 - 43	32 - 46
14	4	PHE	PHE	ASN	ASN	chain N and (resseq 3:19 or resseq 21:24 or resseq...	N	N	48 - 97	51 - 100
14	5	VAL	VAL	GLY	GLY	chain N and (resseq 3:19 or resseq 21:24 or resseq...	N	N	101 - 116	104 - 119
14	6	ILE	ILE	ILE	ILE	chain N and (resseq 3:19 or resseq 21:24 or resseq...	N	N	118 - 127	121 - 130
15	1	PHE	PHE	MET	MET	chain O and (resseq 3:19 or resseq 21:24 or resseq...	O	O	3 - 19	6 - 22
15	2	MET	MET	ILE	ILE	chain O and (resseq 3:19 or resseq 21:24 or resseq...	O	O	1 - 127	4 - 130
15	3	MET	MET	ILE	ILE	chain O and (resseq 3:19 or resseq 21:24 or resseq...	O	O	1 - 127	4 - 130
15	4	MET	MET	ILE	ILE	chain O and (resseq 3:19 or resseq 21:24 or resseq...	O	O	1 - 127	4 - 130
15	5	MET	MET	ILE	ILE	chain O and (resseq 3:19 or resseq 21:24 or resseq...	O	O	1 - 127	4 - 130
15	6	ILE	ILE	ILE	ILE	chain O and (resseq 3:19 or resseq 21:24 or resseq...	O	O	118 - 127	121 - 130
16	1	PHE	PHE	MET	MET	chain P and (resseq 3:19 or resseq 21:24 or resseq...	P	P	3 - 19	6 - 22
16	2	ALA	ALA	LEU	LEU	chain P and (resseq 3:19 or resseq 21:24 or resseq...	P	P	21 - 24	24 - 27
16	3	ILE	ILE	GLN	GLN	chain P and (resseq 3:19 or resseq 21:24 or resseq...	P	P	29 - 43	32 - 46
16	4	PHE	PHE	ASN	ASN	chain P and (resseq 3:19 or resseq 21:24 or resseq...	P	P	48 - 97	51 - 100
16	5	VAL	VAL	GLY	GLY	chain P and (resseq 3:19 or resseq 21:24 or resseq...	P	P	101 - 116	104 - 119
16	6	ILE	ILE	ILE	ILE	chain P and (resseq 3:19 or resseq 21:24 or resseq...	P	P	118 - 127	121 - 130

Components

#1: Protein

A B C D E F G H I J K L M N O P
Fatty acid-binding protein, liver / Fatty acid-binding protein 1 / Liver-type fatty acid-binding protein / L-FABP

Details:

Mass: 14508.641 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: FABP1, FABPL / Plasmid: PET15b / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P07148

#2: Chemical

A-500 B-201 C-500 D-500 E-500 F-502 G-500 H-500 I-500 J-201 K-500 L-500 M-500 N-502 O-500 P-500
ChemComp-WII / 2-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

Details:

Mass: 415.506 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C₂₁H₂₅N₃O₄S / Feature type: SUBJECT OF INVESTIGATION

#3: Chemical

A-501 B-202 B-203 D-501 E-501 F-501 G-501 H-501 I-501 J-202 J-203 L-501 M-501 N-501 O-501 P-501
ChemComp-SCN / THIOCYANATE ION

Details:

Mass: 58.082 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: CNS

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 261 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: Y
• Has protein modification: N

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION / Number of used crystals: 1

Sample preparation

• Crystal: Density Matthews: 2.55 ų/Da / Density % sol: 51.69 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7 ; Details: protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 0.99987 Å
• Detector: Type: PSI PILATUS 6M / Detector: PIXEL / Date: Mar 26, 2012
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.99987 Å / Relative weight: 1
• Reflection: Resolution: 2.6→46.62 Å / Num. obs: 70716 / % possible obs: 98.9 % / Redundancy: 3.461 % / B_iso Wilson estimate: 55.05 Ų / CC_1/2: 0.998 / R_merge(I) obs: 0.087 / R_rim(I) all: 0.104 / Χ²: 0.862 / Net I/σ(I): 9.87 / Num. measured all: 244750 / Scaling rejects: 20

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	CC1/2	Rrim(I) all	% possible all
2.6-2.67	3.554	1.033	1.31	18415	5251	5182	0.573	1.216	98.7
2.67-2.74	3.516	0.863	1.55	17824	5138	5070	0.674	1.019	98.7
2.74-2.82	3.363	0.698	1.84	16686	5033	4961	0.727	0.832	98.6
2.82-2.91	3.425	0.522	2.5	16308	4820	4762	0.834	0.62	98.8
2.91-3	3.502	0.401	3.23	16294	4709	4653	0.893	0.473	98.8
3-3.11	3.597	0.303	4.33	16228	4557	4511	0.934	0.356	99
3.11-3.22	3.559	0.233	5.39	15526	4401	4363	0.959	0.275	99.1
3.22-3.36	3.475	0.161	7.27	14552	4227	4188	0.982	0.19	99.1
3.36-3.51	3.317	0.111	9.65	13398	4076	4039	0.99	0.132	99.1
3.51-3.68	3.395	0.09	11.77	13031	3871	3838	0.993	0.107	99.1
3.68-3.88	3.582	0.078	13.6	13060	3685	3646	0.996	0.091	98.9
3.88-4.11	3.525	0.061	16.52	12232	3503	3470	0.997	0.072	99.1
4.11-4.39	3.432	0.049	19.26	11198	3292	3263	0.997	0.058	99.1
4.39-4.75	3.282	0.042	21.16	9834	3052	2996	0.998	0.05	98.2
4.75-5.2	3.462	0.042	21.66	9630	2825	2782	0.998	0.05	98.5
5.2-5.81	3.486	0.04	21.82	8871	2568	2545	0.998	0.047	99.1
5.81-6.71	3.333	0.044	18.96	7473	2262	2242	0.998	0.052	99.1
6.71-8.22	3.404	0.033	21.96	6494	1920	1908	0.999	0.04	99.4
8.22-11.63	3.408	0.027	24.49	5050	1499	1482	0.999	0.032	98.9
11.63-46.623	3.247	0.023	24.88	2646	840	815	0.999	0.028	97

Processing

Software

Name	Version	Classification	NB
XSCALE		data scaling
PHENIX	dev_989	refinement
PDB_EXTRACT	3.27	data extraction
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: inhouse model

Resolution: 2.6→46.623 Å / FOM work R set: 0.7532 / SU ML: 0.44 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 30.84 / Stereochemistry target values: ML
Details: clear electron density for ligand and a thiocyanate ion from the crystallization mixture. co-crystallized complex. pseudo-orthorhombic but cannot refine - have to drop symmetry to p21 with beta=90.1deg.

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2431	3578	5.06 %	RANDOM
Rwork	0.2073	67082	-	-
obs	0.2091	70660	98.84 %	-

• Solvent computation: Shrinkage radii: 0.73 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 33.046 Ų / k_sol: 0.314 e/ų

Displacement parameters

B_iso max: 158.07 Ų / B_iso mean: 53.92 Ų / B_iso min: 25.01 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-1.0673 Å2	0 Å2	-0.3875 Å2
2-	-	8.0747 Å2	-0 Å2
3-	-	-	-7.0074 Å2

Refinement step

Cycle: final / Resolution: 2.6→46.623 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16008	0	512	261	16781
Biso mean	-	-	55.93	45.94	-
Num. residues	-	-	-	-	2043

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	16718
X-RAY DIFFRACTION	f_angle_d	1.107	22415
X-RAY DIFFRACTION	f_chiral_restr	0.062	2538
X-RAY DIFFRACTION	f_plane_restr	0.004	2817
X-RAY DIFFRACTION	f_dihedral_angle_d	15.517	6379

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	877	X-RAY DIFFRACTION	POSITIONAL	0.037
1	2	B	877	X-RAY DIFFRACTION	POSITIONAL	0.037
1	3	C	877	X-RAY DIFFRACTION	POSITIONAL	0.047
1	4	D	877	X-RAY DIFFRACTION	POSITIONAL	0.061
1	5	E	877	X-RAY DIFFRACTION	POSITIONAL	0.055
1	6	F	877	X-RAY DIFFRACTION	POSITIONAL	0.047
1	7	G	877	X-RAY DIFFRACTION	POSITIONAL	0.062
1	8	H	877	X-RAY DIFFRACTION	POSITIONAL	0.069
1	9	I	877	X-RAY DIFFRACTION	POSITIONAL	0.022
1	10	J	877	X-RAY DIFFRACTION	POSITIONAL	0.039
1	11	K	877	X-RAY DIFFRACTION	POSITIONAL	0.048
1	12	L	877	X-RAY DIFFRACTION	POSITIONAL	0.062
1	13	M	877	X-RAY DIFFRACTION	POSITIONAL	0.07
1	14	N	877	X-RAY DIFFRACTION	POSITIONAL	0.047
1	15	O	877	X-RAY DIFFRACTION	POSITIONAL	0.061
1	16	P	877	X-RAY DIFFRACTION	POSITIONAL	0.055

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 26

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Num. reflection all	% reflection obs (%)
2.6-2.6342	0.4084	128	0.3583	2615	2743	99
2.6342-2.6703	0.3804	126	0.3512	2504	2630	99
2.6703-2.7084	0.393	133	0.35	2627	2760	99
2.7084-2.7489	0.3544	136	0.3336	2531	2667	98
2.7489-2.7918	0.3813	127	0.3495	2581	2708	99
2.7918-2.8376	0.3992	144	0.314	2535	2679	99
2.8376-2.8865	0.2985	136	0.3031	2594	2730	99
2.8865-2.939	0.3281	129	0.2774	2577	2706	99
2.939-2.9955	0.3181	129	0.2805	2597	2726	99
2.9955-3.0566	0.3403	134	0.2725	2574	2708	99
3.0566-3.1231	0.3169	149	0.2717	2576	2725	99
3.1231-3.1957	0.3426	135	0.2654	2531	2666	99
3.1957-3.2756	0.2845	146	0.2403	2615	2761	99
3.2756-3.3641	0.2753	121	0.2337	2564	2685	99
3.3641-3.4631	0.2583	140	0.2294	2597	2737	99
3.4631-3.5748	0.2356	147	0.2143	2569	2716	99
3.5748-3.7026	0.2598	149	0.2097	2611	2760	99
3.7026-3.8507	0.2215	156	0.1956	2548	2704	99
3.8507-4.0259	0.2326	126	0.1839	2584	2710	99
4.0259-4.238	0.222	145	0.1718	2629	2774	99
4.238-4.5034	0.2109	113	0.1594	2597	2710	99
4.5034-4.8507	0.1903	139	0.1593	2593	2732	99
4.8507-5.3382	0.2106	130	0.152	2607	2737	99
5.3382-6.1092	0.1709	159	0.1487	2616	2775	99
6.1092-7.6914	0.1774	159	0.1569	2594	2753	100
7.6914-46.6301	0.1682	142	0.1638	2516	2658	94