FMO DATABASE

FMODB ID: 4KN8N

Calculation Name: 2QPV-A-Xray549

Preferred Name:

Target Type:

Ligand Name: acetic acid

Ligand 3-letter code: ACY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QPV

Chain ID: A

ChEMBL ID:

UniProt ID: Q7CZ16

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	133
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1078401.417853
FMO2-HF: Nuclear repulsion	1027502.681029
FMO2-HF: Total energy	-50898.736824
FMO2-MP2: Total energy	-51046.031882

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:1:MET)

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

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.
-163.125	-161.569	-0.016	-0.589	-0.952	0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.917

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	3	VAL	0	0.021	0.019	3.863	-0.773	0.564	-0.015	-0.570	-0.752	0.001
4	A	4	MET	0	-0.008	0.016	4.284	1.653	1.872	-0.001	-0.019	-0.200	0.000
5	A	5	GLN	0	0.002	-0.004	8.076	1.924	1.924	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.011	0.005	11.071	-0.448	-0.448	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.805	0.861	12.947	16.151	16.151	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.011	0.006	15.354	-0.290	-0.290	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.008	0.019	17.271	0.718	0.718	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.804	0.872	19.853	12.045	12.045	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.017	0.004	22.407	0.228	0.228	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.015	-0.013	26.080	-0.059	-0.059	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.023	-0.012	27.855	0.132	0.132	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.979	-0.995	30.540	-8.156	-8.156	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.839	0.917	32.332	8.309	8.309	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.009	-0.001	31.982	-0.266	-0.266	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.028	-0.010	24.947	0.117	0.117	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.003	-0.004	28.047	-0.250	-0.250	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.861	-0.932	29.257	-8.372	-8.372	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.005	-0.002	26.041	-0.111	-0.111	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.016	-0.004	21.459	-0.203	-0.203	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.887	-0.951	25.384	-9.698	-9.698	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.083	-0.031	27.547	0.031	0.031	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.034	0.005	23.114	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.005	-0.003	21.820	-0.455	-0.455	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.030	-0.001	22.858	-0.230	-0.230	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.046	0.019	20.910	0.115	0.115	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.035	0.017	22.945	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.077	-0.059	25.986	0.564	0.564	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.012	0.022	18.294	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.012	0.000	23.997	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.868	0.937	26.148	9.243	9.243	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.012	-0.017	20.620	0.120	0.120	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.050	0.040	21.338	-0.146	-0.146	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.029	0.002	23.417	0.139	0.139	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.056	-0.030	21.262	0.193	0.193	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.007	-0.012	19.400	-0.176	-0.176	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.009	0.007	23.253	0.324	0.324	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.068	-0.025	26.222	0.385	0.385	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.040	-0.023	26.133	0.347	0.347	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.007	-0.009	19.964	-0.476	-0.476	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.896	-0.938	23.970	-10.247	-10.247	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.007	-0.004	23.075	-0.448	-0.448	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.910	-0.963	21.754	-11.519	-11.519	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.011	0.015	21.309	-0.387	-0.387	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.946	-0.971	19.893	-11.761	-11.761	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.931	-0.955	16.836	-14.585	-14.585	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.039	0.005	18.160	0.934	0.934	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.041	-0.008	18.469	-0.713	-0.713	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.045	0.025	20.337	0.476	0.476	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.864	0.931	21.588	10.262	10.262	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.022	-0.010	24.389	0.376	0.376	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.008	0.005	24.831	-0.236	-0.236	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.052	-0.027	23.058	0.109	0.109	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.003	-0.003	18.400	-0.141	-0.141	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.018	-0.012	22.001	0.061	0.061	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.855	-0.942	19.361	-12.674	-12.674	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.007	0.003	16.239	-0.842	-0.842	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.796	0.896	15.233	14.443	14.443	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.007	-0.004	14.231	-1.259	-1.259	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.024	-0.006	12.414	0.744	0.744	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.046	0.003	13.556	-0.822	-0.822	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.012	-0.002	14.429	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.003	0.003	15.758	0.547	0.547	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.038	0.020	19.274	-0.311	-0.311	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.061	-0.049	19.563	0.113	0.113	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.888	-0.940	22.930	-10.194	-10.194	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.047	-0.025	20.797	0.112	0.112	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.058	0.037	21.931	-0.245	-0.245	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.066	-0.028	15.911	-0.240	-0.240	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.052	0.020	17.748	0.380	0.380	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.787	-0.869	12.360	-18.630	-18.630	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.035	-0.007	12.521	0.345	0.345	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.032	-0.018	7.747	-1.554	-1.554	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.033	0.030	10.200	1.300	1.300	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.068	-0.032	10.108	-2.268	-2.268	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.042	0.020	10.812	1.429	1.429	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.030	0.002	13.462	-0.128	-0.128	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.900	-0.942	12.412	-21.522	-21.522	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.032	-0.013	12.370	-0.555	-0.555	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.040	-0.016	6.014	-2.034	-2.034	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.884	0.929	6.029	23.847	23.847	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.014	0.010	5.559	-4.302	-4.302	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.116	-0.078	5.814	1.333	1.333	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.017	0.008	7.590	-1.930	-1.930	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.012	0.012	11.018	0.830	0.830	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.010	-0.013	12.644	0.403	0.403	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.836	0.920	16.304	13.458	13.458	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.045	0.035	19.129	0.169	0.169	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.047	-0.034	22.119	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.037	0.003	24.918	0.159	0.159	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.068	-0.027	28.330	0.024	0.024	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.009	0.005	30.317	0.247	0.247	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.046	-0.032	33.683	-0.079	-0.079	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.041	0.038	32.811	0.087	0.087	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.013	-0.017	26.525	-0.189	-0.189	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.785	-0.844	24.369	-10.730	-10.730	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.016	0.008	22.036	-0.279	-0.279	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.071	-0.041	19.124	-0.190	-0.190	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.088	0.030	14.501	-0.189	-0.189	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.058	-0.034	11.610	0.256	0.256	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.032	0.037	12.314	-1.110	-1.110	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.023	-0.028	6.426	-0.587	-0.587	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.761	0.861	10.248	20.484	20.484	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.046	0.004	7.581	-3.292	-3.292	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.966	-1.000	6.583	-34.808	-34.808	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.016	-0.007	8.774	1.666	1.666	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.024	0.025	12.208	1.242	1.242	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.025	-0.031	14.308	0.147	0.147	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.841	-0.928	17.439	-16.796	-16.796	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.914	-0.942	19.403	-12.360	-12.360	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.796	-0.876	17.034	-16.352	-16.352	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.012	-0.013	13.613	-0.206	-0.206	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.793	-0.861	17.367	-14.116	-14.116	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.065	-0.036	20.570	0.575	0.575	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.872	-0.933	14.961	-17.457	-17.457	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.004	-0.010	18.497	0.367	0.367	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.069	-0.023	19.493	0.668	0.668	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.038	0.019	20.532	0.516	0.516	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.023	0.007	16.000	0.328	0.328	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.075	-0.054	20.554	0.306	0.306	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.026	0.013	23.682	0.382	0.382	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.821	-0.906	21.983	-11.934	-11.934	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.036	-0.025	20.695	0.284	0.284	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.918	-0.966	24.642	-9.748	-9.748	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.067	-0.008	27.026	0.525	0.525	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.005	-0.008	23.903	0.336	0.336	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.792	0.875	27.635	9.431	9.431	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.030	-0.022	29.924	0.368	0.368	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.082	-0.046	29.695	0.288	0.288	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.016	0.008	28.185	0.166	0.166	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.787	-0.866	32.481	-8.692	-8.692	0.000	0.000	0.000	0.000
133	A	133	ALA	-1	-0.946	-0.951	35.265	-7.430	-7.430	0.000	0.000	0.000	0.000

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