FMO DATABASE

FMODB ID: VY321

Calculation Name: 4OR1-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion

Ligand 3-letter code: ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4OR1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X4L4

Base Structure: X-ray

Registration Date: 2025-10-05

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	143
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1283249.580932
FMO2-HF: Nuclear repulsion	1227205.774925
FMO2-HF: Total energy	-56043.806007
FMO2-MP2: Total energy	-56206.205433

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-3.91	-13.069	29.653	-12.891	-7.602	-0.046

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.810 / q_NPA : 0.874

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	2	GLU	-1	-0.916	-0.933	3.505	-54.103	-52.337	-0.004	-0.781	-0.981	-0.002
31	A	30	ARG	1	0.830	0.902	2.985	59.496	60.358	0.074	-0.256	-0.680	-0.001
32	A	31	GLU	0	0.032	0.043	1.696	-23.155	-35.143	29.580	-11.806	-5.786	-0.043
33	A	32	ARG	1	0.999	1.002	5.050	23.165	23.137	-0.001	-0.001	0.031	0.000
132	A	132	VAL	0	-0.018	-0.007	3.758	0.791	1.020	0.004	-0.047	-0.186	0.000
4	A	3	ILE	0	0.025	0.017	5.798	2.864	2.864	0.000	0.000	0.000	0.000
5	A	4	SER	0	-0.001	0.000	9.597	-0.855	-0.855	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.004	-0.017	12.683	0.307	0.307	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.897	-0.934	16.399	-18.324	-18.324	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.028	0.006	19.515	0.422	0.422	0.000	0.000	0.000	0.000
9	A	8	LEU	0	0.019	0.005	22.771	0.296	0.296	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.006	0.011	25.130	0.644	0.644	0.000	0.000	0.000	0.000
11	A	10	ARG	1	0.816	0.908	24.901	12.132	12.132	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.043	-0.038	27.769	0.193	0.193	0.000	0.000	0.000	0.000
13	A	12	MET	0	-0.016	0.008	27.811	0.003	0.003	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.066	0.032	32.708	0.186	0.186	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.877	-0.958	35.386	-8.153	-8.153	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.070	-0.023	37.465	0.081	0.081	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.000	0.003	31.637	-0.166	-0.166	0.000	0.000	0.000	0.000
18	A	17	PHE	0	-0.024	-0.028	34.838	0.339	0.339	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.809	-0.872	33.614	-10.080	-10.080	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.005	-0.007	30.344	0.069	0.069	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.838	-0.904	29.912	-9.994	-9.994	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.063	-0.034	24.548	-0.277	-0.277	0.000	0.000	0.000	0.000
23	A	22	LEU	0	0.017	0.007	26.043	0.087	0.087	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.021	-0.027	21.016	-0.142	-0.142	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.016	-0.004	18.891	0.263	0.263	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.018	0.006	16.237	-0.353	-0.353	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.865	0.937	11.385	23.062	23.062	0.000	0.000	0.000	0.000
28	A	27	ILE	0	0.007	0.005	8.866	-1.608	-1.608	0.000	0.000	0.000	0.000
29	A	28	ILE	0	0.011	0.007	5.963	1.689	1.689	0.000	0.000	0.000	0.000
30	A	29	CYS	0	-0.071	-0.014	4.981	-9.437	-9.437	0.000	0.000	0.000	0.000
34	A	33	HIS	1	0.830	0.920	7.197	29.114	29.114	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.013	0.006	9.011	1.323	1.323	0.000	0.000	0.000	0.000
36	A	35	GLY	0	0.062	0.030	11.383	1.584	1.584	0.000	0.000	0.000	0.000
37	A	36	PHE	0	-0.048	-0.021	9.459	-2.600	-2.600	0.000	0.000	0.000	0.000
38	A	37	HIS	0	0.018	0.016	11.527	1.543	1.543	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.017	-0.010	12.722	-1.935	-1.935	0.000	0.000	0.000	0.000
40	A	39	GLN	0	0.013	0.011	15.415	1.430	1.430	0.000	0.000	0.000	0.000
41	A	40	MET	0	0.026	0.021	17.336	-0.767	-0.767	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.096	-0.066	16.110	0.457	0.457	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.020	0.008	20.308	0.332	0.332	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.977	0.986	24.100	10.026	10.026	0.000	0.000	0.000	0.000
45	A	44	GLN	0	0.005	0.000	24.540	-0.366	-0.366	0.000	0.000	0.000	0.000
46	A	45	VAL	0	-0.021	-0.012	26.850	0.427	0.427	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.929	-0.969	29.342	-9.214	-9.214	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.007	-0.002	30.494	0.126	0.126	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.904	0.968	28.992	9.926	9.926	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.034	0.014	23.450	-0.174	-0.174	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.000	0.001	22.793	0.078	0.078	0.000	0.000	0.000	0.000
52	A	51	HIS	0	-0.056	-0.038	23.788	-0.198	-0.198	0.000	0.000	0.000	0.000
53	A	52	TYR	0	0.009	-0.011	21.352	-0.286	-0.286	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.011	0.015	27.074	0.286	0.286	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.000	0.009	25.006	-0.189	-0.189	0.000	0.000	0.000	0.000
56	A	55	GLN	0	-0.019	-0.017	27.747	0.796	0.796	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.041	0.015	28.752	-0.323	-0.323	0.000	0.000	0.000	0.000
58	A	57	SER	0	-0.064	-0.037	28.307	0.056	0.056	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.953	0.970	29.814	8.771	8.771	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.710	-0.828	33.365	-8.289	-8.289	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.005	0.025	33.681	0.168	0.168	0.000	0.000	0.000	0.000
62	A	61	GLN	0	-0.046	-0.051	34.712	-0.282	-0.282	0.000	0.000	0.000	0.000
63	A	62	SER	0	-0.039	-0.022	33.830	0.085	0.085	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.813	0.907	32.328	8.984	8.984	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.065	0.043	28.435	0.164	0.164	0.000	0.000	0.000	0.000
66	A	65	TRP	0	-0.016	0.004	29.845	-0.323	-0.323	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.030	0.014	25.790	0.018	0.018	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.765	0.837	26.055	10.596	10.596	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.015	-0.001	19.220	-0.311	-0.311	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.004	-0.001	21.775	0.379	0.379	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.850	0.904	20.896	14.198	14.198	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.779	-0.855	21.594	-14.282	-14.282	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.006	0.005	22.106	0.224	0.224	0.000	0.000	0.000	0.000
74	A	73	TRP	0	-0.078	-0.053	14.577	-0.756	-0.756	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.033	-0.024	20.130	0.823	0.823	0.000	0.000	0.000	0.000
76	A	75	SER	0	0.073	0.022	21.012	-0.479	-0.479	0.000	0.000	0.000	0.000
77	A	76	PRO	0	-0.027	-0.022	22.525	-0.224	-0.224	0.000	0.000	0.000	0.000
78	A	77	THR	0	0.007	0.008	17.101	0.241	0.241	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.046	0.023	18.728	-0.300	-0.300	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.016	0.008	19.567	0.216	0.216	0.000	0.000	0.000	0.000
81	A	80	GLY	0	-0.015	-0.027	23.201	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	81	GLN	0	-0.085	-0.063	23.264	0.021	0.021	0.000	0.000	0.000	0.000
83	A	82	GLN	0	-0.030	-0.003	17.522	-0.357	-0.357	0.000	0.000	0.000	0.000
84	A	83	GLY	0	0.045	0.037	19.143	-0.698	-0.698	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.026	-0.013	18.681	0.631	0.631	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.035	0.004	15.424	-1.226	-1.226	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.834	0.927	15.786	17.631	17.631	0.000	0.000	0.000	0.000
88	A	87	SER	0	0.007	0.003	14.976	-1.332	-1.332	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.036	0.008	14.579	0.200	0.200	0.000	0.000	0.000	0.000
90	A	89	GLN	0	-0.067	-0.045	11.899	-1.643	-1.643	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.835	-0.914	11.636	-20.937	-20.937	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.885	-0.945	7.930	-37.371	-37.371	0.000	0.000	0.000	0.000
93	A	92	GLN	0	0.023	0.001	9.179	-4.485	-4.485	0.000	0.000	0.000	0.000
94	A	93	VAL	0	0.008	0.023	11.664	2.168	2.168	0.000	0.000	0.000	0.000
95	A	94	ILE	0	-0.012	-0.014	14.128	-1.135	-1.135	0.000	0.000	0.000	0.000
96	A	95	PHE	0	-0.022	-0.018	14.096	0.545	0.545	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.742	-0.847	18.910	-14.886	-14.886	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.001	-0.008	20.736	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	98	MET	0	-0.018	0.002	23.340	0.444	0.444	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.041	0.024	27.053	-0.100	-0.100	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.881	-0.924	29.920	-10.331	-10.331	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.033	0.004	31.754	0.205	0.205	0.000	0.000	0.000	0.000
103	A	102	ASN	0	-0.004	-0.007	35.042	-0.342	-0.342	0.000	0.000	0.000	0.000
104	A	103	GLN	0	-0.053	-0.032	32.613	0.050	0.050	0.000	0.000	0.000	0.000
105	A	104	TRP	0	0.015	0.011	37.451	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	105	ALA	0	-0.021	0.001	34.003	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.869	0.913	36.066	8.348	8.348	0.000	0.000	0.000	0.000
108	A	107	PRO	0	0.075	0.051	35.304	-0.338	-0.338	0.000	0.000	0.000	0.000
109	A	108	GLY	0	-0.047	-0.013	33.864	0.077	0.077	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.850	-0.928	28.138	-11.591	-11.591	0.000	0.000	0.000	0.000
111	A	110	TYR	0	-0.021	-0.033	27.761	0.079	0.079	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.022	-0.004	21.786	-0.351	-0.351	0.000	0.000	0.000	0.000
113	A	112	PHE	0	0.014	0.010	21.200	0.016	0.016	0.000	0.000	0.000	0.000
114	A	113	SER	0	0.044	0.022	18.198	-1.153	-1.153	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.021	0.007	15.257	0.644	0.644	0.000	0.000	0.000	0.000
116	A	115	SER	0	0.025	0.031	13.106	-1.580	-1.580	0.000	0.000	0.000	0.000
117	A	116	GLY	0	0.042	0.024	11.421	1.579	1.579	0.000	0.000	0.000	0.000
118	A	117	LYS	1	0.831	0.914	8.278	18.628	18.628	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.049	0.027	7.468	0.277	0.277	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.051	-0.045	6.651	0.018	0.018	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.039	-0.012	9.009	1.610	1.610	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.001	-0.007	12.269	-1.173	-1.173	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.755	-0.869	12.850	-19.940	-19.940	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.798	-0.866	15.414	-14.020	-14.020	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.007	0.013	18.789	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.879	0.939	21.095	11.385	11.385	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.033	-0.014	16.488	-0.212	-0.212	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.046	-0.025	15.762	0.663	0.663	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.012	0.005	12.940	-0.351	-0.351	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.011	-0.011	12.368	0.595	0.595	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.044	-0.010	7.818	-1.078	-1.078	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.014	-0.003	7.177	-0.815	-0.815	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.837	0.944	6.209	34.743	34.743	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.001	-0.018	8.844	1.382	1.382	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.033	-0.012	11.522	-1.549	-1.549	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.010	-0.020	13.677	0.982	0.982	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.014	0.007	17.366	0.049	0.049	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.009	0.003	20.074	0.087	0.087	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.009	0.026	23.799	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.048	-0.039	26.805	0.058	0.058	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.023	0.000	30.396	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	VAL	-1	-0.898	-0.942	33.374	-8.439	-8.439	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)