FMO DATABASE

FMODB ID: GRV41

Calculation Name: 4HKF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetyl coenzyme *a | sulfate ion

Ligand 3-letter code: ACO | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4HKF

Chain ID: A

ChEMBL ID:

UniProt ID: Q6PH17

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	170
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1754816.180093
FMO2-HF: Nuclear repulsion	1688338.753203
FMO2-HF: Total energy	-66477.42689
FMO2-MP2: Total energy	-66674.765296

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-29.224	-23.075	4.94	-5.274	-5.814	-0.065

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.802 / q_NPA : 0.881

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	6	ASP	-1	-0.824	-0.898	2.436	-71.513	-66.500	0.660	-3.008	-2.665	-0.033
4	A	7	LEU	0	-0.009	-0.023	5.081	2.473	2.559	-0.001	-0.006	-0.078	0.000
23	A	37	GLN	0	0.000	-0.005	2.210	-14.882	-13.869	4.282	-2.258	-3.037	-0.032
24	A	38	VAL	0	0.031	0.021	5.281	0.924	0.961	-0.001	-0.002	-0.034	0.000
5	A	8	ASN	0	-0.001	-0.018	7.555	3.678	3.678	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.029	-0.005	7.659	2.024	2.024	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.082	-0.041	5.483	0.597	0.597	0.000	0.000	0.000	0.000
8	A	11	PHE	0	-0.005	0.000	9.287	1.815	1.815	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.056	0.026	12.307	-0.210	-0.210	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.910	-0.953	14.615	-15.654	-15.654	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.816	0.873	15.802	13.992	13.992	0.000	0.000	0.000	0.000
12	A	15	ILE	0	-0.003	-0.009	17.841	-0.310	-0.310	0.000	0.000	0.000	0.000
13	A	16	SER	0	0.012	0.018	15.111	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.018	-0.021	17.165	0.322	0.322	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.011	0.009	13.401	-0.646	-0.646	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.849	-0.907	18.028	-13.020	-13.020	0.000	0.000	0.000	0.000
17	A	20	SER	0	0.009	-0.009	20.159	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	21	ASN	0	-0.065	-0.040	16.755	-0.587	-0.587	0.000	0.000	0.000	0.000
19	A	22	LEU	-1	-0.897	-0.949	12.035	-23.719	-23.719	0.000	0.000	0.000	0.000
20	A	34	PRO	1	0.889	0.928	5.573	36.107	36.107	0.000	0.000	0.000	0.000
21	A	35	LEU	0	0.155	0.080	6.328	-3.644	-3.644	0.000	0.000	0.000	0.000
22	A	36	PRO	0	0.036	0.034	5.578	0.138	0.138	0.000	0.000	0.000	0.000
25	A	39	THR	0	-0.015	-0.033	8.578	2.602	2.602	0.000	0.000	0.000	0.000
26	A	40	THR	0	-0.036	-0.017	7.151	2.176	2.176	0.000	0.000	0.000	0.000
27	A	41	VAL	0	0.045	0.025	7.255	1.906	1.906	0.000	0.000	0.000	0.000
28	A	42	ILE	0	0.022	0.013	9.942	2.257	2.257	0.000	0.000	0.000	0.000
29	A	43	ASP	-1	-0.857	-0.936	12.728	-17.887	-17.887	0.000	0.000	0.000	0.000
30	A	44	GLU	-1	-1.008	-1.001	9.988	-25.781	-25.781	0.000	0.000	0.000	0.000
31	A	45	LEU	0	0.018	0.012	13.560	1.542	1.542	0.000	0.000	0.000	0.000
32	A	46	GLY	0	0.042	0.025	15.859	1.233	1.233	0.000	0.000	0.000	0.000
33	A	47	LYS	1	0.916	0.963	14.685	19.803	19.803	0.000	0.000	0.000	0.000
34	A	48	ALA	0	-0.020	0.004	17.376	0.820	0.820	0.000	0.000	0.000	0.000
35	A	49	SER	0	-0.016	-0.028	19.264	0.949	0.949	0.000	0.000	0.000	0.000
36	A	50	SER	0	-0.020	-0.031	21.492	0.633	0.633	0.000	0.000	0.000	0.000
37	A	51	LYS	1	0.967	0.986	21.749	13.999	13.999	0.000	0.000	0.000	0.000
38	A	52	ALA	0	-0.028	-0.013	23.417	0.518	0.518	0.000	0.000	0.000	0.000
39	A	53	GLN	0	-0.081	-0.041	24.878	0.877	0.877	0.000	0.000	0.000	0.000
40	A	54	GLN	0	-0.054	-0.022	27.139	0.451	0.451	0.000	0.000	0.000	0.000
41	A	55	LEU	0	-0.001	0.007	26.270	0.321	0.321	0.000	0.000	0.000	0.000
42	A	56	PRO	0	-0.005	-0.007	26.599	-0.334	-0.334	0.000	0.000	0.000	0.000
43	A	57	ALA	0	0.004	-0.006	24.430	-0.186	-0.186	0.000	0.000	0.000	0.000
44	A	58	PRO	0	0.005	0.010	19.862	0.178	0.178	0.000	0.000	0.000	0.000
45	A	59	ILE	0	0.020	0.023	22.163	0.102	0.102	0.000	0.000	0.000	0.000
46	A	60	THR	0	-0.060	-0.065	18.096	0.387	0.387	0.000	0.000	0.000	0.000
47	A	61	SER	0	0.023	0.004	17.011	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	62	ALA	0	0.044	0.026	13.630	0.611	0.611	0.000	0.000	0.000	0.000
49	A	63	ALA	0	0.042	0.025	15.726	0.566	0.566	0.000	0.000	0.000	0.000
50	A	64	LYS	1	0.857	0.913	17.941	13.590	13.590	0.000	0.000	0.000	0.000
51	A	65	LEU	0	-0.014	0.006	16.852	0.642	0.642	0.000	0.000	0.000	0.000
52	A	66	GLN	0	0.026	0.004	15.423	0.478	0.478	0.000	0.000	0.000	0.000
53	A	67	ALA	0	-0.025	-0.003	19.817	0.534	0.534	0.000	0.000	0.000	0.000
54	A	68	ASN	0	-0.078	-0.040	22.973	1.106	1.106	0.000	0.000	0.000	0.000
55	A	69	ARG	1	0.973	0.992	23.992	9.849	9.849	0.000	0.000	0.000	0.000
56	A	70	HIS	0	-0.026	-0.016	23.058	0.048	0.048	0.000	0.000	0.000	0.000
57	A	71	HIS	0	-0.014	-0.030	22.271	0.216	0.216	0.000	0.000	0.000	0.000
58	A	72	LEU	0	-0.034	-0.012	16.123	0.370	0.370	0.000	0.000	0.000	0.000
59	A	73	TYR	0	-0.003	-0.016	18.716	-0.490	-0.490	0.000	0.000	0.000	0.000
60	A	74	LEU	0	0.011	-0.008	13.017	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	75	LEU	0	-0.009	0.004	16.693	-0.130	-0.130	0.000	0.000	0.000	0.000
62	A	76	LYS	1	0.793	0.901	11.400	22.393	22.393	0.000	0.000	0.000	0.000
63	A	77	ASP	-1	-0.827	-0.899	15.005	-17.118	-17.118	0.000	0.000	0.000	0.000
64	A	78	GLY	0	0.030	0.003	13.462	-1.797	-1.797	0.000	0.000	0.000	0.000
65	A	79	GLU	-1	-0.856	-0.933	13.307	-19.132	-19.132	0.000	0.000	0.000	0.000
66	A	80	GLN	0	-0.066	-0.045	13.088	-1.431	-1.431	0.000	0.000	0.000	0.000
67	A	81	ASN	0	-0.013	-0.017	8.195	0.323	0.323	0.000	0.000	0.000	0.000
68	A	82	GLY	0	-0.005	0.012	10.094	-2.090	-2.090	0.000	0.000	0.000	0.000
69	A	83	GLY	0	0.051	0.024	11.772	-0.859	-0.859	0.000	0.000	0.000	0.000
70	A	84	ARG	1	0.864	0.949	6.011	34.411	34.411	0.000	0.000	0.000	0.000
71	A	85	GLY	0	0.038	0.027	8.453	-2.061	-2.061	0.000	0.000	0.000	0.000
72	A	86	VAL	0	-0.030	-0.026	9.083	-3.577	-3.577	0.000	0.000	0.000	0.000
73	A	87	ILE	0	-0.020	-0.004	10.709	1.659	1.659	0.000	0.000	0.000	0.000
74	A	88	VAL	0	0.021	0.016	13.098	0.112	0.112	0.000	0.000	0.000	0.000
75	A	89	GLY	0	0.013	0.003	16.350	1.067	1.067	0.000	0.000	0.000	0.000
76	A	90	PHE	0	-0.045	-0.013	17.108	-0.759	-0.759	0.000	0.000	0.000	0.000
77	A	91	LEU	0	0.009	0.009	19.072	0.703	0.703	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.859	0.942	21.461	12.748	12.748	0.000	0.000	0.000	0.000
79	A	93	VAL	0	0.037	0.001	22.945	0.488	0.488	0.000	0.000	0.000	0.000
80	A	94	GLY	0	0.034	0.003	25.592	-0.434	-0.434	0.000	0.000	0.000	0.000
81	A	95	TYR	0	0.017	0.022	28.187	0.085	0.085	0.000	0.000	0.000	0.000
82	A	96	LYS	1	0.897	0.949	30.617	9.665	9.665	0.000	0.000	0.000	0.000
83	A	97	LYS	1	0.921	0.982	34.041	8.278	8.278	0.000	0.000	0.000	0.000
84	A	98	LEU	0	-0.039	-0.023	35.945	-0.087	-0.087	0.000	0.000	0.000	0.000
85	A	99	PHE	0	0.021	0.027	39.616	0.077	0.077	0.000	0.000	0.000	0.000
86	A	100	LEU	0	-0.015	-0.013	39.819	-0.093	-0.093	0.000	0.000	0.000	0.000
87	A	101	LEU	0	-0.026	0.000	43.963	0.173	0.173	0.000	0.000	0.000	0.000
88	A	102	ASP	-1	-0.713	-0.850	46.134	-6.370	-6.370	0.000	0.000	0.000	0.000
89	A	103	GLN	0	-0.026	-0.039	48.318	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	104	ARG	1	0.870	0.936	50.331	5.845	5.845	0.000	0.000	0.000	0.000
91	A	105	GLY	0	-0.003	0.016	51.106	0.113	0.113	0.000	0.000	0.000	0.000
92	A	106	ALA	0	-0.023	-0.007	51.601	0.046	0.046	0.000	0.000	0.000	0.000
93	A	107	HIS	0	-0.093	-0.066	45.408	-0.144	-0.144	0.000	0.000	0.000	0.000
94	A	108	LEU	0	0.020	0.008	46.240	0.091	0.091	0.000	0.000	0.000	0.000
95	A	109	GLU	-1	-0.925	-0.965	43.067	-7.348	-7.348	0.000	0.000	0.000	0.000
96	A	110	THR	0	-0.034	-0.015	40.816	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	111	GLU	-1	-0.873	-0.962	35.971	-8.662	-8.662	0.000	0.000	0.000	0.000
98	A	112	PRO	0	0.048	0.039	36.013	-0.137	-0.137	0.000	0.000	0.000	0.000
99	A	113	LEU	0	0.000	-0.006	28.873	-0.243	-0.243	0.000	0.000	0.000	0.000
100	A	114	CYS	0	-0.044	-0.009	31.118	0.266	0.266	0.000	0.000	0.000	0.000
101	A	115	VAL	0	0.022	0.003	27.055	-0.460	-0.460	0.000	0.000	0.000	0.000
102	A	116	LEU	0	-0.040	-0.025	26.185	0.267	0.267	0.000	0.000	0.000	0.000
103	A	117	ASP	-1	-0.767	-0.842	22.068	-13.737	-13.737	0.000	0.000	0.000	0.000
104	A	118	PHE	0	-0.058	-0.012	23.298	-0.163	-0.163	0.000	0.000	0.000	0.000
105	A	119	TYR	0	0.031	0.027	18.854	0.149	0.149	0.000	0.000	0.000	0.000
106	A	120	VAL	0	-0.002	-0.001	20.363	-0.565	-0.565	0.000	0.000	0.000	0.000
107	A	121	THR	0	0.036	-0.006	17.226	0.292	0.292	0.000	0.000	0.000	0.000
108	A	122	GLU	-1	-0.896	-0.956	19.638	-11.631	-11.631	0.000	0.000	0.000	0.000
109	A	123	THR	0	-0.006	-0.014	19.746	0.451	0.451	0.000	0.000	0.000	0.000
110	A	124	LEU	0	0.025	0.018	17.895	0.152	0.152	0.000	0.000	0.000	0.000
111	A	125	GLN	0	-0.010	0.016	22.291	0.816	0.816	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.891	0.930	25.075	10.090	10.090	0.000	0.000	0.000	0.000
113	A	127	HIS	0	0.024	0.022	24.375	0.456	0.456	0.000	0.000	0.000	0.000
114	A	128	GLY	0	0.023	0.016	25.427	-0.272	-0.272	0.000	0.000	0.000	0.000
115	A	129	TYR	0	0.046	0.016	19.685	0.131	0.131	0.000	0.000	0.000	0.000
116	A	130	GLY	0	0.027	0.009	23.445	-0.197	-0.197	0.000	0.000	0.000	0.000
117	A	131	SER	0	-0.004	-0.012	25.160	0.197	0.197	0.000	0.000	0.000	0.000
118	A	132	GLU	-1	-0.810	-0.861	23.424	-13.563	-13.563	0.000	0.000	0.000	0.000
119	A	133	LEU	0	-0.019	-0.011	19.674	0.006	0.006	0.000	0.000	0.000	0.000
120	A	134	PHE	0	0.031	0.009	23.677	0.017	0.017	0.000	0.000	0.000	0.000
121	A	135	ASP	-1	-0.738	-0.837	27.180	-10.135	-10.135	0.000	0.000	0.000	0.000
122	A	136	PHE	0	-0.026	-0.010	22.600	0.216	0.216	0.000	0.000	0.000	0.000
123	A	137	MET	0	-0.018	0.008	25.135	0.188	0.188	0.000	0.000	0.000	0.000
124	A	138	LEU	0	0.008	-0.001	26.597	0.190	0.190	0.000	0.000	0.000	0.000
125	A	139	LYS	1	0.951	0.979	29.026	10.731	10.731	0.000	0.000	0.000	0.000
126	A	140	HIS	0	-0.023	0.006	24.153	0.322	0.322	0.000	0.000	0.000	0.000
127	A	141	LYS	1	0.873	0.934	26.018	11.689	11.689	0.000	0.000	0.000	0.000
128	A	142	GLN	0	-0.060	-0.013	30.168	0.424	0.424	0.000	0.000	0.000	0.000
129	A	143	VAL	0	0.012	0.019	31.851	0.286	0.286	0.000	0.000	0.000	0.000
130	A	144	GLU	-1	-0.877	-0.942	34.029	-8.114	-8.114	0.000	0.000	0.000	0.000
131	A	145	PRO	0	0.001	-0.017	34.260	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	146	ALA	0	0.025	0.016	35.608	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	147	GLN	0	0.015	0.016	37.467	0.120	0.120	0.000	0.000	0.000	0.000
134	A	148	MET	0	-0.064	-0.017	29.891	-0.208	-0.208	0.000	0.000	0.000	0.000
135	A	149	ALA	0	0.022	0.014	34.706	0.210	0.210	0.000	0.000	0.000	0.000
136	A	150	TYR	0	-0.059	-0.061	31.687	-0.546	-0.546	0.000	0.000	0.000	0.000
137	A	151	ASP	-1	-0.893	-0.946	30.488	-9.453	-9.453	0.000	0.000	0.000	0.000
138	A	152	ARG	1	0.901	0.958	31.397	8.788	8.788	0.000	0.000	0.000	0.000
139	A	153	PRO	0	0.002	0.021	31.668	-0.218	-0.218	0.000	0.000	0.000	0.000
140	A	154	SER	0	0.069	0.023	29.585	0.319	0.319	0.000	0.000	0.000	0.000
141	A	155	PRO	0	0.072	0.019	32.530	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	156	LYS	1	0.851	0.932	27.451	11.295	11.295	0.000	0.000	0.000	0.000
143	A	157	PHE	0	0.015	0.014	29.769	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	158	LEU	0	0.060	0.020	31.412	0.090	0.090	0.000	0.000	0.000	0.000
145	A	159	SER	0	-0.022	-0.019	34.224	0.219	0.219	0.000	0.000	0.000	0.000
146	A	160	PHE	0	-0.074	-0.037	28.719	0.080	0.080	0.000	0.000	0.000	0.000
147	A	161	LEU	0	0.007	0.005	32.278	0.048	0.048	0.000	0.000	0.000	0.000
148	A	162	GLU	-1	-0.827	-0.890	34.917	-7.533	-7.533	0.000	0.000	0.000	0.000
149	A	163	LYS	1	0.885	0.925	36.275	8.628	8.628	0.000	0.000	0.000	0.000
150	A	164	ARG	1	0.786	0.898	31.251	9.991	9.991	0.000	0.000	0.000	0.000
151	A	165	TYR	0	-0.050	-0.071	30.959	-0.093	-0.093	0.000	0.000	0.000	0.000
152	A	166	ASP	-1	-0.806	-0.877	37.107	-7.341	-7.341	0.000	0.000	0.000	0.000
153	A	167	LEU	0	-0.084	-0.022	35.994	0.178	0.178	0.000	0.000	0.000	0.000
154	A	168	ARG	1	0.794	0.861	39.412	7.263	7.263	0.000	0.000	0.000	0.000
155	A	169	ASN	0	-0.056	-0.042	42.228	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	170	SER	0	0.019	0.015	40.886	0.091	0.091	0.000	0.000	0.000	0.000
157	A	171	VAL	0	0.003	0.013	42.985	0.176	0.176	0.000	0.000	0.000	0.000
158	A	172	PRO	0	-0.026	0.001	43.763	-0.163	-0.163	0.000	0.000	0.000	0.000
159	A	173	GLN	0	0.010	0.002	41.305	0.120	0.120	0.000	0.000	0.000	0.000
160	A	174	VAL	0	0.028	0.009	43.986	0.006	0.006	0.000	0.000	0.000	0.000
161	A	175	ASN	0	-0.032	-0.002	39.640	-0.205	-0.205	0.000	0.000	0.000	0.000
162	A	176	ASN	0	-0.030	-0.040	36.265	0.023	0.023	0.000	0.000	0.000	0.000
163	A	177	PHE	0	0.024	0.009	32.672	-0.288	-0.288	0.000	0.000	0.000	0.000
164	A	178	VAL	0	-0.027	-0.010	36.356	0.247	0.247	0.000	0.000	0.000	0.000
165	A	179	VAL	0	0.053	0.028	37.204	-0.240	-0.240	0.000	0.000	0.000	0.000
166	A	180	PHE	0	0.014	-0.007	36.845	0.117	0.117	0.000	0.000	0.000	0.000
167	A	181	ALA	0	0.048	0.013	41.932	0.015	0.015	0.000	0.000	0.000	0.000
168	A	182	GLY	0	-0.007	-0.004	44.006	0.081	0.081	0.000	0.000	0.000	0.000
169	A	183	PHE	0	-0.037	-0.014	38.178	-0.147	-0.147	0.000	0.000	0.000	0.000
170	A	184	PHE	-1	-0.939	-0.953	42.652	-6.770	-6.770	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)