FMO DATABASE

FMODB ID: 1V8RZ

Calculation Name: 5D22-B-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion | 1,2-ethanediol

Ligand 3-letter code: ACT | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5D22

Chain ID: B

ChEMBL ID:

UniProt ID: P28773

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	119
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1012907.46787
FMO2-HF: Nuclear repulsion	963471.031077
FMO2-HF: Total energy	-49436.436794
FMO2-MP2: Total energy	-49576.142468

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:5:GLN)

Summations of interaction energy for fragment #1(B:5:GLN)

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.
-95.275	-88.543	9.225	-6.642	-9.315	-0.043

Interaction energy analysis for fragmet #1(B:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.913

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	7	SER	0	0.011	0.019	2.596	-7.674	-5.296	0.843	-1.541	-1.681	-0.016
5	B	9	VAL	0	-0.012	-0.023	2.298	-7.096	-4.759	2.829	-1.792	-3.374	0.006
6	B	10	THR	0	-0.028	-0.008	2.311	5.614	6.922	1.111	-0.752	-1.667	0.006
7	B	11	ARG	1	0.956	0.985	1.993	9.330	10.012	4.443	-2.548	-2.577	-0.039
8	B	12	PRO	0	0.011	0.003	4.758	1.411	1.438	-0.001	-0.009	-0.016	0.000
4	B	8	PRO	0	0.030	0.018	5.402	2.521	2.521	0.000	0.000	0.000	0.000
9	B	13	TRP	0	0.016	-0.005	8.122	0.449	0.449	0.000	0.000	0.000	0.000
10	B	14	GLN	0	0.038	0.032	10.189	0.528	0.528	0.000	0.000	0.000	0.000
11	B	15	HIS	0	-0.020	-0.016	11.246	1.030	1.030	0.000	0.000	0.000	0.000
12	B	16	VAL	0	0.015	0.015	13.807	0.669	0.669	0.000	0.000	0.000	0.000
13	B	17	ASP	-1	-0.870	-0.927	16.381	-13.884	-13.884	0.000	0.000	0.000	0.000
14	B	18	ALA	0	-0.007	-0.001	18.067	0.635	0.635	0.000	0.000	0.000	0.000
15	B	19	ILE	0	0.049	0.016	18.055	0.543	0.543	0.000	0.000	0.000	0.000
16	B	20	LYS	1	0.847	0.914	19.168	13.685	13.685	0.000	0.000	0.000	0.000
17	B	21	GLU	-1	-0.943	-0.977	22.279	-11.296	-11.296	0.000	0.000	0.000	0.000
18	B	22	ALA	0	0.001	-0.003	23.852	0.455	0.455	0.000	0.000	0.000	0.000
19	B	23	LEU	0	0.010	0.003	24.058	0.415	0.415	0.000	0.000	0.000	0.000
20	B	24	SER	0	-0.063	-0.019	26.443	0.437	0.437	0.000	0.000	0.000	0.000
21	B	25	LEU	0	0.012	0.003	28.215	0.336	0.336	0.000	0.000	0.000	0.000
22	B	26	LEU	0	0.000	-0.015	28.347	0.336	0.336	0.000	0.000	0.000	0.000
23	B	27	ASN	0	-0.069	-0.025	30.109	0.393	0.393	0.000	0.000	0.000	0.000
24	B	28	ASP	-1	-0.906	-0.941	32.727	-8.262	-8.262	0.000	0.000	0.000	0.000
25	B	29	SER	0	-0.085	-0.019	33.970	0.279	0.279	0.000	0.000	0.000	0.000
26	B	30	THR	0	-0.044	-0.031	35.724	0.189	0.189	0.000	0.000	0.000	0.000
27	B	31	ASP	-1	-0.766	-0.869	38.100	-7.647	-7.647	0.000	0.000	0.000	0.000
28	B	32	THR	0	-0.010	-0.011	41.155	0.089	0.089	0.000	0.000	0.000	0.000
29	B	33	ALA	0	0.030	0.006	44.169	-0.071	-0.071	0.000	0.000	0.000	0.000
30	B	34	ALA	0	0.011	0.001	45.862	-0.036	-0.036	0.000	0.000	0.000	0.000
31	B	35	VAL	0	0.032	0.023	40.213	-0.021	-0.021	0.000	0.000	0.000	0.000
32	B	36	MET	0	-0.041	-0.015	40.026	-0.186	-0.186	0.000	0.000	0.000	0.000
33	B	37	ASP	-1	-0.923	-0.969	42.425	-6.409	-6.409	0.000	0.000	0.000	0.000
34	B	38	GLU	-1	-0.886	-0.923	41.549	-6.926	-6.926	0.000	0.000	0.000	0.000
35	B	39	THR	0	-0.063	-0.032	41.652	-0.067	-0.067	0.000	0.000	0.000	0.000
36	B	40	VAL	0	-0.039	-0.019	36.622	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	41	GLU	-1	-0.872	-0.920	35.808	-7.737	-7.737	0.000	0.000	0.000	0.000
38	B	42	VAL	0	-0.016	-0.009	32.970	-0.218	-0.218	0.000	0.000	0.000	0.000
39	B	43	VAL	0	0.020	0.000	30.045	0.161	0.161	0.000	0.000	0.000	0.000
40	B	44	SER	0	-0.066	-0.052	32.950	-0.045	-0.045	0.000	0.000	0.000	0.000
41	B	45	GLU	-1	-0.848	-0.913	31.504	-9.101	-9.101	0.000	0.000	0.000	0.000
42	B	46	MET	0	0.007	0.012	29.891	-0.198	-0.198	0.000	0.000	0.000	0.000
43	B	47	PHE	0	-0.015	-0.020	21.651	-0.157	-0.157	0.000	0.000	0.000	0.000
44	B	48	ASP	-1	-0.816	-0.912	26.325	-10.924	-10.924	0.000	0.000	0.000	0.000
45	B	49	SER	0	-0.038	-0.026	21.445	-0.213	-0.213	0.000	0.000	0.000	0.000
46	B	50	GLN	0	-0.080	-0.035	21.516	-1.006	-1.006	0.000	0.000	0.000	0.000
47	B	51	GLU	-1	-0.951	-0.975	22.783	-10.836	-10.836	0.000	0.000	0.000	0.000
48	B	52	PRO	0	-0.013	0.019	20.616	0.421	0.421	0.000	0.000	0.000	0.000
49	B	53	THR	0	0.014	-0.007	23.859	-0.148	-0.148	0.000	0.000	0.000	0.000
50	B	54	CYS	0	-0.046	0.004	26.105	-0.208	-0.208	0.000	0.000	0.000	0.000
51	B	55	LEU	0	0.049	0.040	19.500	0.142	0.142	0.000	0.000	0.000	0.000
52	B	56	GLN	0	-0.088	-0.062	19.928	0.191	0.191	0.000	0.000	0.000	0.000
53	B	57	THR	0	0.001	-0.022	24.191	0.304	0.304	0.000	0.000	0.000	0.000
54	B	58	ARG	1	0.815	0.896	25.848	10.296	10.296	0.000	0.000	0.000	0.000
55	B	59	LEU	0	-0.024	-0.008	21.136	0.170	0.170	0.000	0.000	0.000	0.000
56	B	60	GLU	-1	-0.854	-0.907	25.489	-9.438	-9.438	0.000	0.000	0.000	0.000
57	B	61	LEU	0	0.006	0.000	27.928	0.243	0.243	0.000	0.000	0.000	0.000
58	B	62	TYR	0	-0.035	-0.042	26.781	0.141	0.141	0.000	0.000	0.000	0.000
59	B	63	LYS	1	0.819	0.895	26.935	9.656	9.656	0.000	0.000	0.000	0.000
60	B	64	GLN	0	-0.026	-0.017	29.461	0.067	0.067	0.000	0.000	0.000	0.000
61	B	65	GLY	0	0.027	0.017	32.656	0.300	0.300	0.000	0.000	0.000	0.000
62	B	66	LEU	0	-0.056	-0.006	29.098	0.150	0.150	0.000	0.000	0.000	0.000
63	B	67	ARG	1	0.818	0.894	33.578	7.740	7.740	0.000	0.000	0.000	0.000
64	B	68	GLY	0	0.014	0.002	36.017	-0.104	-0.104	0.000	0.000	0.000	0.000
65	B	69	SER	0	-0.006	-0.020	35.439	-0.213	-0.213	0.000	0.000	0.000	0.000
66	B	70	LEU	0	0.033	0.014	31.649	-0.210	-0.210	0.000	0.000	0.000	0.000
67	B	71	THR	0	-0.018	-0.005	31.085	-0.292	-0.292	0.000	0.000	0.000	0.000
68	B	72	SER	0	-0.006	0.002	29.727	-0.257	-0.257	0.000	0.000	0.000	0.000
69	B	73	LEU	0	0.029	0.014	26.473	-0.322	-0.322	0.000	0.000	0.000	0.000
70	B	74	THR	0	0.018	0.004	25.953	-0.315	-0.315	0.000	0.000	0.000	0.000
71	B	75	GLY	0	-0.028	0.003	24.236	-0.269	-0.269	0.000	0.000	0.000	0.000
72	B	76	SER	0	0.017	0.008	21.471	-0.328	-0.328	0.000	0.000	0.000	0.000
73	B	77	LEU	0	0.063	0.022	21.072	-0.560	-0.560	0.000	0.000	0.000	0.000
74	B	78	THR	0	0.004	-0.007	21.757	-0.259	-0.259	0.000	0.000	0.000	0.000
75	B	79	MET	0	-0.047	-0.010	16.076	-0.806	-0.806	0.000	0.000	0.000	0.000
76	B	80	MET	0	-0.006	0.006	17.133	-0.677	-0.677	0.000	0.000	0.000	0.000
77	B	81	ALA	0	0.022	0.019	17.692	-0.555	-0.555	0.000	0.000	0.000	0.000
78	B	82	SER	0	-0.051	-0.042	17.031	-0.168	-0.168	0.000	0.000	0.000	0.000
79	B	83	HIS	0	0.013	0.011	10.602	-1.117	-1.117	0.000	0.000	0.000	0.000
80	B	84	TYR	0	0.009	-0.037	13.449	-0.803	-0.803	0.000	0.000	0.000	0.000
81	B	85	LYS	1	0.934	0.984	15.431	12.760	12.760	0.000	0.000	0.000	0.000
82	B	86	LYS	1	0.873	0.953	9.919	21.403	21.403	0.000	0.000	0.000	0.000
83	B	87	HIS	0	-0.069	-0.071	8.506	-2.499	-2.499	0.000	0.000	0.000	0.000
84	B	88	CYS	0	-0.093	-0.029	11.144	-0.611	-0.611	0.000	0.000	0.000	0.000
85	B	89	PRO	0	0.037	0.030	13.867	0.342	0.342	0.000	0.000	0.000	0.000
86	B	90	PRO	0	-0.032	-0.008	16.932	0.398	0.398	0.000	0.000	0.000	0.000
87	B	91	THR	0	0.024	0.003	19.943	-0.016	-0.016	0.000	0.000	0.000	0.000
88	B	92	GLN	0	0.056	0.016	22.785	0.291	0.291	0.000	0.000	0.000	0.000
89	B	93	GLU	-1	-0.739	-0.856	24.541	-11.010	-11.010	0.000	0.000	0.000	0.000
90	B	94	THR	0	-0.047	-0.028	28.091	0.191	0.191	0.000	0.000	0.000	0.000
91	B	95	SER	0	-0.043	-0.023	31.491	0.417	0.417	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.894	-0.927	32.819	-7.471	-7.471	0.000	0.000	0.000	0.000
93	B	98	THR	0	-0.060	-0.045	33.996	-0.174	-0.174	0.000	0.000	0.000	0.000
94	B	99	GLN	0	-0.009	-0.002	36.489	0.199	0.199	0.000	0.000	0.000	0.000
95	B	100	ILE	0	-0.019	-0.008	38.016	-0.122	-0.122	0.000	0.000	0.000	0.000
96	B	101	ILE	0	-0.001	0.009	35.941	0.127	0.127	0.000	0.000	0.000	0.000
97	B	102	THR	0	0.036	0.017	40.391	-0.053	-0.053	0.000	0.000	0.000	0.000
98	B	103	PHE	0	0.029	0.014	34.992	-0.159	-0.159	0.000	0.000	0.000	0.000
99	B	104	LYS	1	0.952	0.954	37.732	6.444	6.444	0.000	0.000	0.000	0.000
100	B	105	SER	0	-0.026	-0.015	38.626	-0.046	-0.046	0.000	0.000	0.000	0.000
101	B	106	PHE	0	-0.017	0.001	31.688	-0.186	-0.186	0.000	0.000	0.000	0.000
102	B	107	LYS	1	0.836	0.900	33.452	7.512	7.512	0.000	0.000	0.000	0.000
103	B	108	GLU	-1	-0.839	-0.896	32.925	-8.264	-8.264	0.000	0.000	0.000	0.000
104	B	109	ASN	0	0.033	0.025	32.203	-0.397	-0.397	0.000	0.000	0.000	0.000
105	B	110	LEU	0	0.020	0.011	27.079	-0.287	-0.287	0.000	0.000	0.000	0.000
106	B	111	LYS	1	0.843	0.903	28.040	7.966	7.966	0.000	0.000	0.000	0.000
107	B	112	ASP	-1	-0.891	-0.945	28.000	-9.234	-9.234	0.000	0.000	0.000	0.000
108	B	113	PHE	0	-0.014	-0.012	23.369	-0.403	-0.403	0.000	0.000	0.000	0.000
109	B	114	LEU	0	-0.026	-0.036	23.095	-0.503	-0.503	0.000	0.000	0.000	0.000
110	B	115	PHE	0	-0.065	-0.023	23.277	-0.421	-0.421	0.000	0.000	0.000	0.000
111	B	116	ILE	0	-0.022	-0.005	24.162	-0.251	-0.251	0.000	0.000	0.000	0.000
112	B	117	ILE	0	-0.017	0.009	19.395	-0.355	-0.355	0.000	0.000	0.000	0.000
113	B	118	PRO	0	0.006	0.022	17.097	-0.184	-0.184	0.000	0.000	0.000	0.000
114	B	119	PHE	0	0.025	0.001	14.343	-0.333	-0.333	0.000	0.000	0.000	0.000
115	B	120	ASP	-1	-0.906	-0.948	11.764	-20.902	-20.902	0.000	0.000	0.000	0.000
116	B	122	TRP	0	0.041	0.023	13.814	-0.446	-0.446	0.000	0.000	0.000	0.000
117	B	123	GLU	-1	-0.911	-0.966	15.490	-19.625	-19.625	0.000	0.000	0.000	0.000
118	B	124	PRO	0	-0.117	-0.083	16.474	0.576	0.576	0.000	0.000	0.000	0.000
119	B	125	VAL	-1	-0.912	-0.928	19.436	-12.210	-12.210	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:GLN)