FMO DATABASE

FMODB ID: 9LVJ2

Calculation Name: 1SRZ-A-Other547

Preferred Name: GABA-B receptor 1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SRZ

Chain ID: A

ChEMBL ID: CHEMBL2753

UniProt ID: Q9Z0U4

Base Structure: SolutionNMR

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-369412.956484
FMO2-HF: Nuclear repulsion	342522.198704
FMO2-HF: Total energy	-26890.75778
FMO2-MP2: Total energy	-26966.982822

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:92:GLU)

Summations of interaction energy for fragment #1(A:92:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.008	-5.486	0.015	-0.395	-1.142	0.001

Interaction energy analysis for fragmet #1(A:92:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.111 / q_NPA : -0.062

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	94	GLU	-1	-0.884	-0.943	3.652	-8.295	-7.294	0.017	-0.328	-0.690	0.001
6	A	97	ARG	1	0.971	1.000	5.049	-1.953	-1.791	-0.001	-0.008	-0.153	0.000
29	A	120	ALA	0	0.016	0.019	4.202	0.247	0.447	0.000	-0.054	-0.146	0.000
54	A	146	GLN	0	0.013	0.003	4.619	0.512	0.671	-0.001	-0.005	-0.153	0.000
4	A	95	PHE	0	-0.024	-0.014	6.625	1.733	1.733	0.000	0.000	0.000	0.000
5	A	96	VAL	0	-0.033	-0.004	8.084	0.163	0.163	0.000	0.000	0.000	0.000
7	A	98	ILE	0	-0.025	-0.013	6.797	1.130	1.130	0.000	0.000	0.000	0.000
8	A	99	CYS	0	-0.040	0.028	9.987	-0.564	-0.564	0.000	0.000	0.000	0.000
9	A	100	SER	0	0.030	0.007	11.618	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	101	LYS	1	1.045	1.003	14.561	-0.332	-0.332	0.000	0.000	0.000	0.000
11	A	102	SER	0	-0.004	0.004	17.187	0.017	0.017	0.000	0.000	0.000	0.000
12	A	103	TYR	0	0.019	0.000	17.865	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	104	LEU	0	0.005	0.002	18.034	0.018	0.018	0.000	0.000	0.000	0.000
14	A	105	THR	0	-0.024	0.010	21.362	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	106	LEU	0	-0.007	-0.017	24.340	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	107	GLU	-1	-0.862	-0.912	26.930	0.088	0.088	0.000	0.000	0.000	0.000
17	A	108	ASN	0	-0.022	-0.016	30.432	0.000	0.000	0.000	0.000	0.000	0.000
18	A	109	GLY	0	0.069	0.035	29.503	0.009	0.009	0.000	0.000	0.000	0.000
19	A	110	LYS	1	0.884	0.957	27.618	-0.253	-0.253	0.000	0.000	0.000	0.000
20	A	111	VAL	0	-0.009	-0.010	21.546	0.015	0.015	0.000	0.000	0.000	0.000
21	A	112	PHE	0	-0.014	-0.001	24.102	0.014	0.014	0.000	0.000	0.000	0.000
22	A	113	LEU	0	-0.019	-0.013	18.639	0.063	0.063	0.000	0.000	0.000	0.000
23	A	114	THR	0	0.002	0.003	19.395	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	115	GLY	0	0.021	-0.028	15.815	0.119	0.119	0.000	0.000	0.000	0.000
25	A	116	GLY	0	0.003	0.026	15.541	0.105	0.105	0.000	0.000	0.000	0.000
26	A	117	ASP	-1	-0.920	-0.978	12.399	1.452	1.452	0.000	0.000	0.000	0.000
27	A	118	LEU	0	0.028	0.012	10.553	0.239	0.239	0.000	0.000	0.000	0.000
28	A	119	PRO	0	0.003	-0.027	5.480	0.087	0.087	0.000	0.000	0.000	0.000
30	A	121	LEU	0	-0.040	-0.024	5.975	-1.674	-1.674	0.000	0.000	0.000	0.000
31	A	122	ASP	-1	-0.910	-0.960	7.777	2.996	2.996	0.000	0.000	0.000	0.000
32	A	123	GLY	0	0.045	0.027	9.809	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	124	ALA	0	-0.059	-0.001	13.195	-0.331	-0.331	0.000	0.000	0.000	0.000
34	A	125	ARG	1	0.913	0.957	15.215	-1.185	-1.185	0.000	0.000	0.000	0.000
35	A	126	VAL	0	-0.002	0.006	18.198	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	127	GLU	-1	-0.870	-0.928	20.333	0.607	0.607	0.000	0.000	0.000	0.000
37	A	128	PHE	0	-0.023	-0.020	20.263	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	129	ARG	1	0.896	0.945	25.641	-0.304	-0.304	0.000	0.000	0.000	0.000
39	A	130	CYS	0	-0.016	-0.005	28.703	0.029	0.029	0.000	0.000	0.000	0.000
40	A	131	ASP	-1	-0.836	-0.941	31.570	0.228	0.228	0.000	0.000	0.000	0.000
41	A	132	PRO	0	-0.046	-0.034	34.487	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	133	ASP	-1	-0.896	-0.922	37.524	0.127	0.127	0.000	0.000	0.000	0.000
43	A	134	PHE	0	-0.007	-0.006	34.723	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	135	HIS	0	-0.026	-0.005	34.822	0.032	0.032	0.000	0.000	0.000	0.000
45	A	136	LEU	0	-0.016	-0.021	27.071	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	137	VAL	0	-0.030	-0.007	31.015	0.014	0.014	0.000	0.000	0.000	0.000
47	A	138	GLY	0	0.039	0.008	27.570	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	139	SER	0	-0.027	-0.022	22.373	0.013	0.013	0.000	0.000	0.000	0.000
49	A	140	SER	0	0.002	-0.011	23.850	0.035	0.035	0.000	0.000	0.000	0.000
50	A	141	ARG	1	0.869	0.930	21.378	-0.602	-0.602	0.000	0.000	0.000	0.000
51	A	142	SER	0	-0.024	-0.013	17.580	0.004	0.004	0.000	0.000	0.000	0.000
52	A	143	VAL	0	-0.013	-0.008	14.555	0.006	0.006	0.000	0.000	0.000	0.000
53	A	145	SER	0	0.070	0.021	9.780	0.149	0.149	0.000	0.000	0.000	0.000
55	A	147	GLY	0	0.007	0.012	6.003	-0.831	-0.831	0.000	0.000	0.000	0.000
56	A	148	GLN	0	-0.047	-0.028	7.428	-0.724	-0.724	0.000	0.000	0.000	0.000
57	A	149	TRP	0	-0.037	-0.032	10.387	0.365	0.365	0.000	0.000	0.000	0.000
58	A	150	SER	0	0.004	0.004	13.757	-0.141	-0.141	0.000	0.000	0.000	0.000
59	A	151	THR	0	-0.002	0.004	15.067	-0.127	-0.127	0.000	0.000	0.000	0.000
60	A	152	PRO	0	0.042	0.019	18.178	0.045	0.045	0.000	0.000	0.000	0.000
61	A	153	LYS	1	0.853	0.930	19.431	-0.124	-0.124	0.000	0.000	0.000	0.000
62	A	154	PRO	0	-0.058	0.001	21.683	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	155	HIS	0	0.000	-0.010	25.358	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	157	GLN	0	-0.003	0.006	31.824	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	158	VAL	0	-0.006	0.004	35.193	0.012	0.012	0.000	0.000	0.000	0.000
66	A	159	ASN	-1	-0.920	-0.968	38.534	0.090	0.090	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:92:GLU)