FMO DATABASE

FMODB ID: Z9J4N

Calculation Name: 1TUH-A-Xray549

Preferred Name:

Target Type:

Ligand Name: acetate ion

Ligand 3-letter code: ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TUH

Chain ID: A

ChEMBL ID:

UniProt ID: Q99IU3

Base Structure: X-ray

Registration Date: 2025-10-11

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	131
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1186479.937975
FMO2-HF: Nuclear repulsion	1134577.856977
FMO2-HF: Total energy	-51902.080999
FMO2-MP2: Total energy	-52054.856403

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:19:ASN)

Summations of interaction energy for fragment #1(A:19:ASN)

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.
2.725	7.123	3.999	-2.869	-5.528	0.012

Interaction energy analysis for fragmet #1(A:19:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.921

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	21	ALA	0	0.066	0.034	2.734	3.697	6.100	0.469	-1.125	-1.747	0.000
4	A	22	GLU	-1	-0.798	-0.872	2.166	-35.757	-34.472	3.515	-1.621	-3.179	0.011
5	A	23	GLN	0	0.035	0.027	3.888	7.591	8.044	0.017	-0.099	-0.371	0.001
77	A	95	LYS	1	0.862	0.909	4.043	38.623	38.774	-0.001	-0.018	-0.132	0.000
79	A	97	ASP	-1	-0.923	-0.978	4.507	-38.910	-38.804	-0.001	-0.006	-0.099	0.000
6	A	24	ASN	0	0.008	-0.006	5.586	5.391	5.391	0.000	0.000	0.000	0.000
7	A	25	ALA	0	0.042	0.021	6.652	3.790	3.790	0.000	0.000	0.000	0.000
8	A	26	GLU	-1	-0.985	-0.996	7.132	-32.577	-32.577	0.000	0.000	0.000	0.000
9	A	27	THR	0	-0.040	-0.018	9.522	3.696	3.696	0.000	0.000	0.000	0.000
10	A	28	VAL	0	0.019	0.008	11.138	2.169	2.169	0.000	0.000	0.000	0.000
11	A	29	ARG	1	0.831	0.898	8.301	29.915	29.915	0.000	0.000	0.000	0.000
12	A	30	ARG	1	0.956	0.978	12.495	22.327	22.327	0.000	0.000	0.000	0.000
13	A	31	GLY	0	0.046	0.022	15.378	1.214	1.214	0.000	0.000	0.000	0.000
14	A	32	TYR	0	-0.016	-0.028	16.030	0.783	0.783	0.000	0.000	0.000	0.000
15	A	33	ALA	0	-0.009	0.003	18.106	0.943	0.943	0.000	0.000	0.000	0.000
16	A	34	ALA	0	-0.004	0.013	19.388	0.817	0.817	0.000	0.000	0.000	0.000
17	A	35	PHE	0	-0.017	-0.008	21.221	0.728	0.728	0.000	0.000	0.000	0.000
18	A	36	ASN	0	-0.045	-0.041	21.777	1.133	1.133	0.000	0.000	0.000	0.000
19	A	37	SER	0	-0.041	-0.030	23.102	0.512	0.512	0.000	0.000	0.000	0.000
20	A	38	GLY	0	0.022	0.020	25.794	0.408	0.408	0.000	0.000	0.000	0.000
21	A	39	ASP	-1	-0.810	-0.863	22.640	-13.042	-13.042	0.000	0.000	0.000	0.000
22	A	40	MET	0	0.020	-0.013	23.189	-0.628	-0.628	0.000	0.000	0.000	0.000
23	A	41	LYS	1	0.878	0.967	22.918	12.879	12.879	0.000	0.000	0.000	0.000
24	A	42	THR	0	-0.018	-0.052	18.055	-0.648	-0.648	0.000	0.000	0.000	0.000
25	A	43	LEU	0	-0.017	-0.014	19.011	-0.875	-0.875	0.000	0.000	0.000	0.000
26	A	44	THR	0	-0.043	-0.041	20.067	-0.255	-0.255	0.000	0.000	0.000	0.000
27	A	45	GLU	-1	-0.946	-0.969	17.672	-15.390	-15.390	0.000	0.000	0.000	0.000
28	A	46	LEU	0	-0.055	-0.007	14.401	-1.061	-1.061	0.000	0.000	0.000	0.000
29	A	47	PHE	0	0.028	0.021	16.079	-0.899	-0.899	0.000	0.000	0.000	0.000
30	A	48	ASP	-1	-0.805	-0.886	18.330	-15.088	-15.088	0.000	0.000	0.000	0.000
31	A	49	GLU	-1	-0.788	-0.898	19.910	-13.955	-13.955	0.000	0.000	0.000	0.000
32	A	50	ASN	0	-0.060	-0.037	22.947	0.889	0.889	0.000	0.000	0.000	0.000
33	A	51	ALA	0	0.021	0.023	20.461	0.046	0.046	0.000	0.000	0.000	0.000
34	A	52	SER	0	-0.026	-0.018	21.792	0.988	0.988	0.000	0.000	0.000	0.000
35	A	53	TRP	0	-0.029	-0.020	19.321	-1.045	-1.045	0.000	0.000	0.000	0.000
36	A	54	HIS	1	0.667	0.778	22.453	13.293	13.293	0.000	0.000	0.000	0.000
37	A	55	THR	0	0.021	0.002	25.016	-0.339	-0.339	0.000	0.000	0.000	0.000
38	A	56	PRO	0	-0.037	-0.005	26.405	0.407	0.407	0.000	0.000	0.000	0.000
39	A	57	GLY	0	0.043	0.011	29.385	0.035	0.035	0.000	0.000	0.000	0.000
40	A	58	ARG	1	0.865	0.907	32.907	8.199	8.199	0.000	0.000	0.000	0.000
41	A	59	SER	0	0.019	0.023	34.328	0.215	0.215	0.000	0.000	0.000	0.000
42	A	60	ARG	1	0.930	0.956	36.205	7.590	7.590	0.000	0.000	0.000	0.000
43	A	61	ILE	0	0.037	0.025	31.230	0.010	0.010	0.000	0.000	0.000	0.000
44	A	62	ALA	0	-0.003	0.020	31.561	-0.383	-0.383	0.000	0.000	0.000	0.000
45	A	63	GLY	0	0.003	-0.004	30.826	0.252	0.252	0.000	0.000	0.000	0.000
46	A	64	ASP	-1	-0.882	-0.920	28.010	-11.261	-11.261	0.000	0.000	0.000	0.000
47	A	65	HIS	0	0.000	0.002	27.446	0.252	0.252	0.000	0.000	0.000	0.000
48	A	66	LYS	1	0.875	0.944	25.671	11.168	11.168	0.000	0.000	0.000	0.000
49	A	67	GLY	0	0.034	0.028	26.143	0.397	0.397	0.000	0.000	0.000	0.000
50	A	68	ARG	1	0.857	0.932	21.460	13.732	13.732	0.000	0.000	0.000	0.000
51	A	69	GLU	-1	-0.865	-0.946	25.417	-11.035	-11.035	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.018	0.012	28.832	0.284	0.284	0.000	0.000	0.000	0.000
53	A	71	ILE	0	-0.020	-0.005	22.369	0.105	0.105	0.000	0.000	0.000	0.000
54	A	72	PHE	0	-0.011	-0.011	22.118	0.101	0.101	0.000	0.000	0.000	0.000
55	A	73	ALA	0	0.006	0.010	27.431	0.275	0.275	0.000	0.000	0.000	0.000
56	A	74	GLN	0	-0.015	0.001	27.655	0.636	0.636	0.000	0.000	0.000	0.000
57	A	75	PHE	0	-0.023	-0.023	22.021	0.127	0.127	0.000	0.000	0.000	0.000
58	A	76	GLY	0	0.019	0.012	27.981	0.168	0.168	0.000	0.000	0.000	0.000
59	A	77	ARG	1	0.874	0.944	31.385	9.875	9.875	0.000	0.000	0.000	0.000
60	A	78	TYR	0	-0.034	-0.050	25.877	0.339	0.339	0.000	0.000	0.000	0.000
61	A	79	GLY	0	0.039	0.029	30.676	0.136	0.136	0.000	0.000	0.000	0.000
62	A	80	GLY	0	-0.004	-0.002	31.726	0.245	0.245	0.000	0.000	0.000	0.000
63	A	81	GLU	-1	-0.920	-0.974	35.146	-8.226	-8.226	0.000	0.000	0.000	0.000
64	A	82	THR	0	-0.045	-0.029	33.056	0.158	0.158	0.000	0.000	0.000	0.000
65	A	83	GLY	0	0.021	0.032	35.910	0.010	0.010	0.000	0.000	0.000	0.000
66	A	84	GLY	0	0.005	0.007	32.839	0.021	0.021	0.000	0.000	0.000	0.000
67	A	85	THR	0	-0.036	-0.036	32.168	-0.371	-0.371	0.000	0.000	0.000	0.000
68	A	86	PHE	0	-0.003	-0.004	26.394	-0.262	-0.262	0.000	0.000	0.000	0.000
69	A	87	LYS	1	0.836	0.928	26.542	10.275	10.275	0.000	0.000	0.000	0.000
70	A	88	ALA	0	0.002	-0.006	22.384	0.140	0.140	0.000	0.000	0.000	0.000
71	A	89	VAL	0	0.014	0.010	22.281	-0.589	-0.589	0.000	0.000	0.000	0.000
72	A	90	LEU	0	-0.019	-0.014	15.259	0.048	0.048	0.000	0.000	0.000	0.000
73	A	91	LEU	0	-0.069	-0.023	19.155	0.262	0.262	0.000	0.000	0.000	0.000
74	A	92	HIS	0	0.018	0.004	15.152	-0.925	-0.925	0.000	0.000	0.000	0.000
75	A	93	VAL	0	-0.014	-0.012	10.142	0.243	0.243	0.000	0.000	0.000	0.000
76	A	94	LEU	0	-0.018	0.001	10.301	-1.039	-1.039	0.000	0.000	0.000	0.000
78	A	96	SER	0	-0.001	-0.017	7.721	1.458	1.458	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.890	-0.923	5.334	-29.186	-29.186	0.000	0.000	0.000	0.000
81	A	99	GLY	0	-0.003	0.006	6.498	1.023	1.023	0.000	0.000	0.000	0.000
82	A	100	ARG	1	0.828	0.922	7.535	21.588	21.588	0.000	0.000	0.000	0.000
83	A	101	VAL	0	-0.013	-0.012	8.260	-1.605	-1.605	0.000	0.000	0.000	0.000
84	A	102	ILE	0	-0.005	0.000	10.814	1.765	1.765	0.000	0.000	0.000	0.000
85	A	103	GLY	0	0.003	0.019	13.375	-0.927	-0.927	0.000	0.000	0.000	0.000
86	A	104	ILE	0	0.006	-0.004	15.567	0.872	0.872	0.000	0.000	0.000	0.000
87	A	105	HIS	0	0.019	-0.001	18.447	-0.808	-0.808	0.000	0.000	0.000	0.000
88	A	106	ARG	1	0.864	0.916	21.295	10.961	10.961	0.000	0.000	0.000	0.000
89	A	107	ASN	0	-0.024	-0.007	24.926	-0.363	-0.363	0.000	0.000	0.000	0.000
90	A	108	THR	0	-0.006	0.002	27.175	0.248	0.248	0.000	0.000	0.000	0.000
91	A	109	ALA	0	0.037	0.025	30.336	-0.164	-0.164	0.000	0.000	0.000	0.000
92	A	110	GLU	-1	-0.887	-0.943	33.093	-8.211	-8.211	0.000	0.000	0.000	0.000
93	A	111	ARG	1	0.876	0.944	36.904	8.040	8.040	0.000	0.000	0.000	0.000
94	A	112	GLY	0	0.001	0.009	39.016	0.087	0.087	0.000	0.000	0.000	0.000
95	A	113	GLY	0	-0.013	-0.004	42.194	0.140	0.140	0.000	0.000	0.000	0.000
96	A	114	LYS	1	0.798	0.898	39.490	7.620	7.620	0.000	0.000	0.000	0.000
97	A	115	ARG	1	0.884	0.934	34.109	8.761	8.761	0.000	0.000	0.000	0.000
98	A	116	LEU	0	-0.026	0.003	30.110	0.015	0.015	0.000	0.000	0.000	0.000
99	A	117	ASP	-1	-0.806	-0.915	30.613	-10.023	-10.023	0.000	0.000	0.000	0.000
100	A	118	VAL	0	-0.024	0.002	28.014	0.103	0.103	0.000	0.000	0.000	0.000
101	A	119	GLY	0	0.008	0.011	25.507	-0.344	-0.344	0.000	0.000	0.000	0.000
102	A	120	CYS	0	-0.055	-0.026	23.504	0.178	0.178	0.000	0.000	0.000	0.000
103	A	121	CYS	0	0.008	0.021	18.625	-0.538	-0.538	0.000	0.000	0.000	0.000
104	A	122	ILE	0	0.011	0.000	17.705	0.577	0.577	0.000	0.000	0.000	0.000
105	A	123	VAL	0	-0.015	0.000	15.338	-1.015	-1.015	0.000	0.000	0.000	0.000
106	A	124	PHE	0	0.028	-0.003	13.248	0.803	0.803	0.000	0.000	0.000	0.000
107	A	125	GLU	-1	-0.822	-0.897	13.169	-18.766	-18.766	0.000	0.000	0.000	0.000
108	A	126	PHE	0	0.029	-0.008	11.133	0.341	0.341	0.000	0.000	0.000	0.000
109	A	127	LYS	1	0.886	0.933	13.189	16.401	16.401	0.000	0.000	0.000	0.000
110	A	128	ASN	0	-0.027	-0.020	11.892	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	129	GLY	0	0.037	0.027	10.035	0.270	0.270	0.000	0.000	0.000	0.000
112	A	130	ARG	1	0.786	0.883	10.872	16.950	16.950	0.000	0.000	0.000	0.000
113	A	131	VAL	0	0.019	0.013	14.403	-0.451	-0.451	0.000	0.000	0.000	0.000
114	A	132	ILE	0	-0.038	-0.030	15.727	0.994	0.994	0.000	0.000	0.000	0.000
115	A	133	ASP	-1	-0.793	-0.882	17.279	-13.182	-13.182	0.000	0.000	0.000	0.000
116	A	134	GLY	0	0.057	0.038	17.393	-1.129	-1.129	0.000	0.000	0.000	0.000
117	A	135	ARG	1	0.933	0.966	19.424	13.611	13.611	0.000	0.000	0.000	0.000
118	A	136	GLU	-1	-0.745	-0.817	20.662	-12.401	-12.401	0.000	0.000	0.000	0.000
119	A	137	HIS	0	-0.045	-0.030	20.201	0.587	0.587	0.000	0.000	0.000	0.000
120	A	138	PHE	0	0.049	0.009	23.808	-0.257	-0.257	0.000	0.000	0.000	0.000
121	A	139	TYR	0	-0.030	-0.010	26.041	0.107	0.107	0.000	0.000	0.000	0.000
122	A	140	ASP	-1	-0.833	-0.925	27.471	-8.692	-8.692	0.000	0.000	0.000	0.000
123	A	141	LEU	0	-0.004	-0.011	29.602	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	142	TYR	0	-0.007	0.001	31.736	0.204	0.204	0.000	0.000	0.000	0.000
125	A	143	ALA	0	0.017	0.007	33.368	0.162	0.162	0.000	0.000	0.000	0.000
126	A	144	TRP	0	0.017	0.012	28.584	0.021	0.021	0.000	0.000	0.000	0.000
127	A	145	ASP	-1	-0.771	-0.897	32.890	-8.914	-8.914	0.000	0.000	0.000	0.000
128	A	146	GLU	-1	-0.843	-0.901	35.608	-7.290	-7.290	0.000	0.000	0.000	0.000
129	A	147	PHE	0	-0.017	0.000	34.043	0.185	0.185	0.000	0.000	0.000	0.000
130	A	148	TRP	0	-0.031	-0.027	31.314	0.189	0.189	0.000	0.000	0.000	0.000
131	A	149	ARG	0	-0.041	-0.013	36.795	-0.147	-0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:ASN)