FMO DATABASE

FMODB ID: 9QYG2

Calculation Name: 6EIB-B-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion

Ligand 3-letter code: ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6EIB

Chain ID: B

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2025-10-06

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	159
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1694367.707724
FMO2-HF: Nuclear repulsion	1628410.215719
FMO2-HF: Total energy	-65957.492005
FMO2-MP2: Total energy	-66148.693074

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(B:2:LEU)

Summations of interaction energy for fragment #1(B:2:LEU)

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.
41.888	53.223	7.923	-5.822	-13.435	-0.049

Interaction energy analysis for fragmet #1(B:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.888 / q_NPA : 0.946

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	B	4	GLN	0	0.000	-0.003	3.171	1.538	3.829	0.014	-0.950	-1.355	-0.001
4	B	5	LEU	0	-0.014	0.001	2.409	1.410	4.105	1.039	-1.142	-2.590	-0.010
5	B	6	CYS	0	0.024	0.036	3.954	8.477	9.031	-0.001	-0.127	-0.426	0.000
55	B	56	CYS	0	-0.096	-0.059	2.525	-8.062	-7.272	1.140	-0.416	-1.515	-0.001
56	B	57	PHE	0	-0.005	-0.003	2.637	-8.673	-6.690	0.758	-1.058	-1.683	-0.020
57	B	58	LEU	0	0.024	0.016	5.304	-0.144	-0.090	-0.001	-0.003	-0.050	0.000
58	B	59	ALA	0	-0.001	0.000	2.530	-1.532	-0.781	0.925	-0.500	-1.176	-0.002
59	B	60	LYS	1	0.922	0.945	2.348	34.642	35.462	3.308	-0.891	-3.237	-0.006
60	B	61	LEU	0	-0.022	0.009	3.895	3.024	3.101	0.015	-0.009	-0.083	0.000
62	B	63	GLN	0	0.000	-0.012	2.714	-9.068	-7.748	0.726	-0.726	-1.320	-0.009
6	B	7	ASN	0	0.036	0.018	5.762	6.930	6.930	0.000	0.000	0.000	0.000
7	B	8	ARG	1	1.005	1.005	8.302	22.917	22.917	0.000	0.000	0.000	0.000
8	B	9	ARG	1	0.935	0.970	11.672	20.152	20.152	0.000	0.000	0.000	0.000
9	B	10	LYS	1	0.844	0.907	10.222	26.423	26.423	0.000	0.000	0.000	0.000
10	B	11	LEU	0	0.071	0.061	10.869	1.790	1.790	0.000	0.000	0.000	0.000
11	B	12	TRP	0	0.030	-0.001	12.561	1.229	1.229	0.000	0.000	0.000	0.000
12	B	13	ALA	0	-0.011	0.002	15.807	1.211	1.211	0.000	0.000	0.000	0.000
13	B	14	ASP	-1	-0.795	-0.894	12.141	-22.947	-22.947	0.000	0.000	0.000	0.000
14	B	15	PHE	0	0.026	0.004	15.714	0.879	0.879	0.000	0.000	0.000	0.000
15	B	16	ARG	1	0.845	0.884	17.250	14.892	14.892	0.000	0.000	0.000	0.000
16	B	17	ALA	0	-0.020	-0.007	18.651	0.794	0.794	0.000	0.000	0.000	0.000
17	B	18	ALA	0	0.015	-0.001	18.007	0.689	0.689	0.000	0.000	0.000	0.000
18	B	19	PHE	0	0.004	0.005	20.101	0.628	0.628	0.000	0.000	0.000	0.000
19	B	20	ALA	0	0.006	0.001	22.851	0.621	0.621	0.000	0.000	0.000	0.000
20	B	21	ARG	1	0.798	0.888	18.596	16.364	16.364	0.000	0.000	0.000	0.000
21	B	22	ALA	0	0.033	0.018	23.065	0.501	0.501	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.908	0.947	24.987	11.190	11.190	0.000	0.000	0.000	0.000
23	B	24	ARG	1	0.920	0.973	26.149	11.873	11.873	0.000	0.000	0.000	0.000
24	B	25	LEU	0	-0.046	-0.027	25.292	0.363	0.363	0.000	0.000	0.000	0.000
25	B	26	ARG	1	0.918	0.964	29.018	9.757	9.757	0.000	0.000	0.000	0.000
26	B	27	GLN	0	-0.003	0.010	24.236	-0.266	-0.266	0.000	0.000	0.000	0.000
27	B	28	PRO	0	-0.004	0.013	24.463	-0.014	-0.014	0.000	0.000	0.000	0.000
28	B	29	LEU	0	-0.004	-0.006	18.994	-0.493	-0.493	0.000	0.000	0.000	0.000
29	B	30	SER	0	-0.005	-0.030	19.757	0.725	0.725	0.000	0.000	0.000	0.000
30	B	31	CYS	0	-0.076	-0.032	16.682	-0.897	-0.897	0.000	0.000	0.000	0.000
31	B	32	ILE	0	0.023	0.014	14.373	0.980	0.980	0.000	0.000	0.000	0.000
32	B	33	SER	0	0.044	0.035	15.126	-1.321	-1.321	0.000	0.000	0.000	0.000
33	B	34	ILE	0	0.006	-0.007	11.699	0.698	0.698	0.000	0.000	0.000	0.000
34	B	35	ASP	-1	-0.801	-0.892	14.477	-17.463	-17.463	0.000	0.000	0.000	0.000
35	B	36	ILE	0	-0.006	0.007	10.132	0.498	0.498	0.000	0.000	0.000	0.000
36	B	37	ASP	-1	-0.781	-0.898	14.788	-13.961	-13.961	0.000	0.000	0.000	0.000
37	B	38	ASN	0	-0.041	-0.050	17.323	-0.264	-0.264	0.000	0.000	0.000	0.000
38	B	39	PHE	0	0.066	0.045	11.298	0.166	0.166	0.000	0.000	0.000	0.000
39	B	40	LYS	1	0.877	0.928	16.237	14.511	14.511	0.000	0.000	0.000	0.000
40	B	41	LEU	0	0.090	0.055	18.874	-0.067	-0.067	0.000	0.000	0.000	0.000
41	B	42	ILE	0	-0.016	-0.004	13.803	0.123	0.123	0.000	0.000	0.000	0.000
42	B	43	ASN	0	-0.051	-0.043	14.123	-0.715	-0.715	0.000	0.000	0.000	0.000
43	B	44	ASP	-1	-0.935	-0.971	17.084	-13.233	-13.233	0.000	0.000	0.000	0.000
44	B	45	GLN	0	-0.068	-0.019	19.930	0.897	0.897	0.000	0.000	0.000	0.000
45	B	46	PHE	0	-0.035	-0.018	16.169	0.090	0.090	0.000	0.000	0.000	0.000
46	B	47	GLY	0	0.050	0.033	16.848	-0.312	-0.312	0.000	0.000	0.000	0.000
47	B	48	HIS	1	0.865	0.919	11.805	20.759	20.759	0.000	0.000	0.000	0.000
48	B	49	ASP	-1	-0.897	-0.942	11.334	-20.833	-20.833	0.000	0.000	0.000	0.000
49	B	50	LYS	1	0.985	1.000	10.266	14.775	14.775	0.000	0.000	0.000	0.000
50	B	51	GLY	0	0.048	0.028	11.221	-0.432	-0.432	0.000	0.000	0.000	0.000
51	B	52	ASP	-1	-0.878	-0.964	7.797	-27.479	-27.479	0.000	0.000	0.000	0.000
52	B	53	GLU	-1	-0.907	-0.957	6.427	-25.977	-25.977	0.000	0.000	0.000	0.000
53	B	54	VAL	0	-0.005	0.011	6.398	-2.449	-2.449	0.000	0.000	0.000	0.000
54	B	55	LEU	0	-0.042	-0.015	6.685	-1.411	-1.411	0.000	0.000	0.000	0.000
61	B	62	PHE	0	0.037	-0.009	6.141	2.109	2.109	0.000	0.000	0.000	0.000
63	B	64	SER	0	-0.056	-0.003	6.947	2.680	2.680	0.000	0.000	0.000	0.000
64	B	65	VAL	0	-0.020	-0.006	8.934	1.910	1.910	0.000	0.000	0.000	0.000
65	B	66	ILE	0	-0.028	-0.012	10.590	1.813	1.813	0.000	0.000	0.000	0.000
66	B	67	SER	0	0.016	0.013	10.998	-1.564	-1.564	0.000	0.000	0.000	0.000
67	B	68	ASP	-1	-0.913	-0.944	13.093	-17.450	-17.450	0.000	0.000	0.000	0.000
68	B	69	HIS	0	-0.017	-0.019	12.523	-1.995	-1.995	0.000	0.000	0.000	0.000
69	B	70	HIS	0	-0.066	-0.034	8.523	-1.531	-1.531	0.000	0.000	0.000	0.000
70	B	71	PHE	0	-0.031	-0.003	10.086	-1.607	-1.607	0.000	0.000	0.000	0.000
71	B	73	GLY	0	0.002	-0.010	8.672	-0.796	-0.796	0.000	0.000	0.000	0.000
72	B	74	ARG	1	0.863	0.945	7.858	28.306	28.306	0.000	0.000	0.000	0.000
73	B	75	VAL	0	-0.061	-0.049	9.781	0.283	0.283	0.000	0.000	0.000	0.000
74	B	76	GLY	0	0.039	0.027	13.256	1.344	1.344	0.000	0.000	0.000	0.000
75	B	77	GLY	0	-0.030	-0.016	12.627	-1.486	-1.486	0.000	0.000	0.000	0.000
76	B	78	GLU	-1	-0.798	-0.883	12.149	-18.628	-18.628	0.000	0.000	0.000	0.000
77	B	79	GLU	-1	-0.826	-0.877	12.854	-17.901	-17.901	0.000	0.000	0.000	0.000
78	B	80	PHE	0	-0.028	-0.040	6.285	-2.410	-2.410	0.000	0.000	0.000	0.000
79	B	81	ILE	0	-0.022	-0.003	11.544	1.916	1.916	0.000	0.000	0.000	0.000
80	B	82	ILE	0	0.020	0.009	10.301	-2.337	-2.337	0.000	0.000	0.000	0.000
81	B	83	VAL	0	-0.042	-0.016	12.678	1.879	1.879	0.000	0.000	0.000	0.000
82	B	84	LEU	0	0.039	0.013	13.762	-1.102	-1.102	0.000	0.000	0.000	0.000
83	B	85	GLU	-1	-0.752	-0.885	16.676	-15.565	-15.565	0.000	0.000	0.000	0.000
84	B	86	ASN	0	-0.001	0.003	19.124	0.253	0.253	0.000	0.000	0.000	0.000
85	B	87	THR	0	0.017	0.014	18.749	0.095	0.095	0.000	0.000	0.000	0.000
86	B	88	HIS	0	0.029	0.028	21.528	-0.083	-0.083	0.000	0.000	0.000	0.000
87	B	89	VAL	0	0.051	0.022	22.249	-0.541	-0.541	0.000	0.000	0.000	0.000
88	B	90	GLU	-1	-0.870	-0.949	22.308	-11.842	-11.842	0.000	0.000	0.000	0.000
89	B	91	THR	0	-0.030	-0.009	19.418	-0.124	-0.124	0.000	0.000	0.000	0.000
90	B	92	ALA	0	0.013	0.002	17.861	-0.623	-0.623	0.000	0.000	0.000	0.000
91	B	93	PHE	0	-0.008	-0.002	17.841	-0.672	-0.672	0.000	0.000	0.000	0.000
92	B	94	HIS	0	0.037	0.012	19.443	-0.456	-0.456	0.000	0.000	0.000	0.000
93	B	95	LEU	0	0.014	0.015	14.793	-0.307	-0.307	0.000	0.000	0.000	0.000
94	B	96	ALA	0	0.013	0.004	14.964	-0.938	-0.938	0.000	0.000	0.000	0.000
95	B	97	GLU	-1	-0.747	-0.870	16.048	-13.793	-13.793	0.000	0.000	0.000	0.000
96	B	98	GLN	0	-0.050	-0.017	15.714	-0.540	-0.540	0.000	0.000	0.000	0.000
97	B	99	ILE	0	-0.025	-0.009	10.850	-0.563	-0.563	0.000	0.000	0.000	0.000
98	B	100	ARG	1	0.796	0.864	13.220	13.521	13.521	0.000	0.000	0.000	0.000
99	B	101	GLN	0	-0.054	-0.028	15.776	0.683	0.683	0.000	0.000	0.000	0.000
100	B	102	ARG	1	0.978	0.977	11.354	20.138	20.138	0.000	0.000	0.000	0.000
101	B	103	PHE	0	-0.029	-0.013	9.629	-0.769	-0.769	0.000	0.000	0.000	0.000
102	B	104	ALA	0	-0.001	0.004	13.338	0.277	0.277	0.000	0.000	0.000	0.000
103	B	105	GLU	-1	-0.914	-0.964	16.482	-14.648	-14.648	0.000	0.000	0.000	0.000
104	B	106	HIS	0	-0.046	-0.019	11.341	0.219	0.219	0.000	0.000	0.000	0.000
105	B	107	PRO	0	-0.059	-0.006	14.617	0.218	0.218	0.000	0.000	0.000	0.000
106	B	108	PHE	0	-0.021	-0.026	9.387	-1.287	-1.287	0.000	0.000	0.000	0.000
107	B	109	PHE	0	-0.013	-0.028	12.049	0.889	0.889	0.000	0.000	0.000	0.000
108	B	110	GLU	-1	-0.922	-0.956	15.836	-12.095	-12.095	0.000	0.000	0.000	0.000
109	B	111	GLN	0	0.008	0.002	19.346	0.341	0.341	0.000	0.000	0.000	0.000
110	B	112	ASN	0	-0.069	-0.033	18.186	-0.055	-0.055	0.000	0.000	0.000	0.000
111	B	113	GLU	-1	-0.829	-0.904	16.863	-13.165	-13.165	0.000	0.000	0.000	0.000
112	B	114	HIS	1	0.834	0.913	16.679	13.645	13.645	0.000	0.000	0.000	0.000
113	B	115	ILE	0	0.001	0.014	12.953	0.540	0.540	0.000	0.000	0.000	0.000
114	B	116	TYR	0	0.000	-0.018	15.942	0.062	0.062	0.000	0.000	0.000	0.000
115	B	117	LEU	0	-0.018	0.000	12.738	-0.616	-0.616	0.000	0.000	0.000	0.000
116	B	118	CYS	0	-0.043	-0.012	16.441	1.086	1.086	0.000	0.000	0.000	0.000
117	B	119	ALA	0	0.027	-0.004	16.337	-1.047	-1.047	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.006	0.002	17.953	0.985	0.985	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.020	-0.006	18.841	-0.717	-0.717	0.000	0.000	0.000	0.000
120	B	122	SER	0	0.014	-0.008	20.842	0.928	0.928	0.000	0.000	0.000	0.000
121	B	123	SER	0	0.036	0.012	21.678	-0.595	-0.595	0.000	0.000	0.000	0.000
122	B	124	LEU	0	0.005	0.015	23.768	0.276	0.276	0.000	0.000	0.000	0.000
123	B	125	HIS	0	-0.074	-0.038	25.560	0.339	0.339	0.000	0.000	0.000	0.000
124	B	126	HIS	0	0.005	-0.006	29.307	-0.072	-0.072	0.000	0.000	0.000	0.000
125	B	127	GLY	0	0.022	0.008	32.535	0.144	0.144	0.000	0.000	0.000	0.000
126	B	128	ASP	-1	-0.752	-0.825	27.109	-11.363	-11.363	0.000	0.000	0.000	0.000
127	B	129	HIS	0	-0.032	-0.031	29.342	0.004	0.004	0.000	0.000	0.000	0.000
128	B	130	ASP	-1	-0.786	-0.861	24.361	-13.062	-13.062	0.000	0.000	0.000	0.000
129	B	131	ILE	0	-0.005	0.004	19.294	0.005	0.005	0.000	0.000	0.000	0.000
130	B	132	ALA	0	-0.015	-0.012	22.236	-0.341	-0.341	0.000	0.000	0.000	0.000
131	B	133	ASP	-1	-0.815	-0.896	23.869	-10.943	-10.943	0.000	0.000	0.000	0.000
132	B	134	ILE	0	-0.048	-0.020	21.531	0.075	0.075	0.000	0.000	0.000	0.000
133	B	135	TYR	0	-0.033	-0.049	17.882	0.205	0.205	0.000	0.000	0.000	0.000
134	B	136	ARG	1	0.976	0.995	21.420	10.516	10.516	0.000	0.000	0.000	0.000
135	B	137	ARG	1	0.753	0.845	24.549	11.784	11.784	0.000	0.000	0.000	0.000
136	B	138	SER	0	-0.014	-0.028	19.486	0.309	0.309	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.869	-0.945	21.054	-14.079	-14.079	0.000	0.000	0.000	0.000
138	B	140	GLN	0	0.010	0.006	21.941	0.401	0.401	0.000	0.000	0.000	0.000
139	B	141	ALA	0	-0.048	-0.020	22.917	0.326	0.326	0.000	0.000	0.000	0.000
140	B	142	LEU	0	0.001	0.016	17.924	0.169	0.169	0.000	0.000	0.000	0.000
141	B	143	TYR	0	0.004	-0.012	20.409	0.427	0.427	0.000	0.000	0.000	0.000
142	B	144	LYS	1	0.920	0.966	24.322	10.734	10.734	0.000	0.000	0.000	0.000
143	B	145	ALA	0	-0.002	-0.006	22.286	0.363	0.363	0.000	0.000	0.000	0.000
144	B	146	LYS	1	0.907	0.930	19.264	14.939	14.939	0.000	0.000	0.000	0.000
145	B	147	ARG	1	0.888	0.957	24.412	10.176	10.176	0.000	0.000	0.000	0.000
146	B	148	ASN	0	-0.061	-0.017	27.026	0.645	0.645	0.000	0.000	0.000	0.000
147	B	149	GLY	0	0.014	0.013	26.280	0.116	0.116	0.000	0.000	0.000	0.000
148	B	150	ARG	1	0.970	0.984	20.970	12.270	12.270	0.000	0.000	0.000	0.000
149	B	151	ASN	0	-0.014	0.006	19.805	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	152	ARG	1	0.855	0.935	20.586	12.108	12.108	0.000	0.000	0.000	0.000
151	B	153	CYS	0	0.031	0.025	19.338	-0.913	-0.913	0.000	0.000	0.000	0.000
152	B	154	CYS	0	-0.072	-0.036	21.505	0.933	0.933	0.000	0.000	0.000	0.000
153	B	155	ILE	0	0.027	0.024	22.571	-0.528	-0.528	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.034	-0.017	24.733	0.338	0.338	0.000	0.000	0.000	0.000
155	B	157	ARG	1	0.911	0.942	26.736	10.310	10.310	0.000	0.000	0.000	0.000
156	B	158	GLN	0	-0.010	0.008	30.480	-0.282	-0.282	0.000	0.000	0.000	0.000
157	B	159	SER	0	-0.059	-0.050	33.504	-0.092	-0.092	0.000	0.000	0.000	0.000
158	B	160	THR	0	-0.048	-0.045	37.105	-0.120	-0.120	0.000	0.000	0.000	0.000
159	B	161	GLU	-2	-1.798	-1.850	39.554	-14.996	-14.996	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:LEU)