FMO DATABASE

FMODB ID: LGLY9

Calculation Name: 2V1R-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetyl group

Ligand 3-letter code: ACE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2V1R

Chain ID: A

ChEMBL ID:

UniProt ID: P80667

Base Structure: X-ray

Registration Date: 2025-10-04

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	67
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-408076.515377
FMO2-HF: Nuclear repulsion	380997.197201
FMO2-HF: Total energy	-27079.318177
FMO2-MP2: Total energy	-27158.728853

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:10:ASP)

Summations of interaction energy for fragment #1(A:10:ASP)

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.
-81.492	-93.142	38.341	-14.252	-12.438	0.135

Interaction energy analysis for fragmet #1(A:10:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.026

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	12	SER	0	-0.024	-0.019	1.686	-20.280	-29.166	23.499	-8.329	-6.284	0.064
4	A	13	LYS	1	0.896	0.935	1.719	-58.638	-61.621	14.843	-5.880	-5.979	0.071
5	A	14	LEU	0	-0.059	-0.006	4.723	-5.479	-5.260	-0.001	-0.043	-0.175	0.000
6	A	15	GLU	-1	-0.720	-0.831	6.680	0.796	0.796	0.000	0.000	0.000	0.000
7	A	16	PHE	0	-0.025	-0.022	9.015	-1.552	-1.552	0.000	0.000	0.000	0.000
8	A	17	ALA	0	0.050	0.027	12.661	0.249	0.249	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.795	0.875	15.898	0.265	0.265	0.000	0.000	0.000	0.000
10	A	19	ALA	0	0.023	0.025	19.417	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	20	LEU	0	0.008	0.010	21.899	0.136	0.136	0.000	0.000	0.000	0.000
12	A	21	TYR	0	-0.065	-0.046	25.104	0.142	0.142	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.862	-0.923	25.350	-0.805	-0.805	0.000	0.000	0.000	0.000
14	A	23	PHE	0	-0.033	-0.021	22.311	0.023	0.023	0.000	0.000	0.000	0.000
15	A	24	VAL	0	0.010	-0.004	24.905	-0.075	-0.075	0.000	0.000	0.000	0.000
16	A	25	PRO	0	-0.043	-0.019	23.137	0.029	0.029	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.922	-0.946	25.572	-0.912	-0.912	0.000	0.000	0.000	0.000
18	A	27	ASN	0	-0.005	-0.013	24.662	0.044	0.044	0.000	0.000	0.000	0.000
19	A	28	PRO	0	0.006	-0.010	23.570	-0.178	-0.178	0.000	0.000	0.000	0.000
20	A	29	GLU	-1	-0.955	-0.954	22.912	-1.628	-1.628	0.000	0.000	0.000	0.000
21	A	30	MET	0	-0.085	-0.044	19.452	-0.275	-0.275	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.840	-0.917	18.798	-1.931	-1.931	0.000	0.000	0.000	0.000
23	A	32	VAL	0	-0.043	-0.021	16.493	0.054	0.054	0.000	0.000	0.000	0.000
24	A	33	ALA	0	0.015	-0.002	19.731	0.083	0.083	0.000	0.000	0.000	0.000
25	A	34	LEU	0	-0.061	-0.028	18.529	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	35	LYS	1	0.941	0.982	22.466	0.717	0.717	0.000	0.000	0.000	0.000
27	A	36	LYS	1	0.950	0.970	23.890	0.429	0.429	0.000	0.000	0.000	0.000
28	A	37	GLY	0	-0.039	-0.027	24.205	0.067	0.067	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.800	-0.876	20.153	-1.064	-1.064	0.000	0.000	0.000	0.000
30	A	39	LEU	0	0.002	-0.003	16.816	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	40	MET	0	-0.051	-0.011	14.376	-0.212	-0.212	0.000	0.000	0.000	0.000
32	A	41	ALA	0	0.002	0.011	8.941	0.276	0.276	0.000	0.000	0.000	0.000
33	A	42	ILE	0	0.018	-0.002	10.109	-0.388	-0.388	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.059	-0.044	6.865	-1.648	-1.648	0.000	0.000	0.000	0.000
35	A	44	SER	0	-0.077	-0.049	7.769	-1.356	-1.356	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.838	0.910	10.385	2.243	2.243	0.000	0.000	0.000	0.000
37	A	46	LYS	1	0.839	0.942	12.964	2.462	2.462	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.713	-0.844	14.341	-2.795	-2.795	0.000	0.000	0.000	0.000
39	A	48	PRO	0	-0.037	-0.036	14.856	-0.341	-0.341	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.029	-0.008	15.636	-0.159	-0.159	0.000	0.000	0.000	0.000
41	A	50	GLY	0	-0.015	0.001	14.541	0.163	0.163	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.845	0.901	15.507	2.034	2.034	0.000	0.000	0.000	0.000
43	A	52	ASP	-1	-0.863	-0.932	17.635	-1.718	-1.718	0.000	0.000	0.000	0.000
44	A	53	SER	0	-0.025	-0.035	17.626	0.114	0.114	0.000	0.000	0.000	0.000
45	A	54	ASP	-1	-0.875	-0.920	18.913	-1.301	-1.301	0.000	0.000	0.000	0.000
46	A	55	TRP	0	-0.009	0.002	19.252	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	56	TRP	0	0.026	0.008	14.305	-0.275	-0.275	0.000	0.000	0.000	0.000
48	A	57	LYS	1	0.932	0.985	10.020	7.070	7.070	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.033	0.011	11.676	-0.663	-0.663	0.000	0.000	0.000	0.000
50	A	59	ARG	1	0.906	0.958	9.569	4.346	4.346	0.000	0.000	0.000	0.000
51	A	60	THR	0	0.068	0.026	12.226	0.283	0.283	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.855	0.910	14.653	0.980	0.980	0.000	0.000	0.000	0.000
53	A	62	ASN	0	-0.043	-0.030	16.994	0.050	0.050	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.028	-0.010	13.487	0.029	0.029	0.000	0.000	0.000	0.000
55	A	64	ASN	0	0.048	0.030	13.574	-0.589	-0.589	0.000	0.000	0.000	0.000
56	A	65	ILE	0	-0.032	-0.029	9.803	-0.365	-0.365	0.000	0.000	0.000	0.000
57	A	66	GLY	0	0.039	0.029	13.751	0.280	0.280	0.000	0.000	0.000	0.000
58	A	67	TYR	0	-0.046	-0.036	14.776	-0.540	-0.540	0.000	0.000	0.000	0.000
59	A	68	ILE	0	0.011	0.011	16.817	0.216	0.216	0.000	0.000	0.000	0.000
60	A	69	PRO	0	0.041	0.026	18.890	-0.130	-0.130	0.000	0.000	0.000	0.000
61	A	70	TYR	0	0.008	-0.009	18.880	0.063	0.063	0.000	0.000	0.000	0.000
62	A	71	ASN	0	0.018	0.010	19.856	0.019	0.019	0.000	0.000	0.000	0.000
63	A	72	TYR	0	-0.011	-0.018	22.220	0.137	0.137	0.000	0.000	0.000	0.000
64	A	73	ILE	0	-0.056	-0.026	16.842	0.012	0.012	0.000	0.000	0.000	0.000
65	A	74	GLU	-1	-0.815	-0.874	20.339	-0.241	-0.241	0.000	0.000	0.000	0.000
66	A	75	ILE	0	-0.056	-0.046	14.495	-0.243	-0.243	0.000	0.000	0.000	0.000
67	A	76	ILE	-1	-0.928	-0.954	14.833	0.634	0.634	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASP)