FMO DATABASE

FMODB ID: JK7N9

Calculation Name: 4UJ0-B-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion

Ligand 3-letter code: ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4UJ0

Chain ID: B

ChEMBL ID:

UniProt ID: Q40128

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	43
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-228001.034236
FMO2-HF: Nuclear repulsion	207358.814723
FMO2-HF: Total energy	-20642.219513
FMO2-MP2: Total energy	-20694.770512

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:3:GLN)

Summations of interaction energy for fragment #1(B:3: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.
70.094	74.128	2.921	-2.37	-4.584	-0.017

Interaction energy analysis for fragmet #1(B:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.877 / q_NPA : 0.931

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	49	CYS	-1	-0.872	-0.911	2.292	-52.514	-48.555	2.922	-2.326	-4.555	-0.017
43	B	48	PRO	0	0.021	0.008	4.380	-3.935	-3.860	-0.001	-0.044	-0.029	0.000
4	B	6	LYS	1	0.924	0.943	5.471	30.141	30.141	0.000	0.000	0.000	0.000
5	B	7	ALA	0	0.029	0.031	8.858	0.285	0.285	0.000	0.000	0.000	0.000
6	B	8	PRO	0	-0.024	-0.023	12.343	0.235	0.235	0.000	0.000	0.000	0.000
7	B	9	SER	0	-0.038	-0.043	15.894	0.009	0.009	0.000	0.000	0.000	0.000
8	B	10	GLN	0	-0.047	-0.028	18.078	0.799	0.799	0.000	0.000	0.000	0.000
9	B	11	THR	0	-0.050	-0.048	20.743	0.786	0.786	0.000	0.000	0.000	0.000
10	B	12	PHE	0	-0.030	-0.026	21.292	0.441	0.441	0.000	0.000	0.000	0.000
11	B	13	PRO	0	0.006	0.012	23.169	0.053	0.053	0.000	0.000	0.000	0.000
12	B	14	GLY	0	0.033	0.022	25.350	0.329	0.329	0.000	0.000	0.000	0.000
13	B	15	LEU	0	0.008	0.001	24.074	-0.574	-0.574	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.082	-0.028	16.397	-0.085	-0.085	0.000	0.000	0.000	0.000
15	B	17	PHE	0	0.037	-0.007	23.124	-0.169	-0.169	0.000	0.000	0.000	0.000
16	B	18	MET	0	0.014	0.011	23.929	-0.026	-0.026	0.000	0.000	0.000	0.000
17	B	19	ASP	-1	-0.774	-0.905	18.737	-15.498	-15.498	0.000	0.000	0.000	0.000
18	B	20	SER	0	-0.019	-0.020	19.898	-0.625	-0.625	0.000	0.000	0.000	0.000
19	B	21	SER	0	0.020	0.011	22.043	0.101	0.101	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.006	0.008	17.825	-1.022	-1.022	0.000	0.000	0.000	0.000
21	B	23	ARG	1	0.966	0.989	17.190	16.008	16.008	0.000	0.000	0.000	0.000
22	B	24	LYS	1	0.966	0.979	18.737	11.804	11.804	0.000	0.000	0.000	0.000
23	B	25	TYR	0	0.000	0.004	21.207	0.390	0.390	0.000	0.000	0.000	0.000
24	B	26	CYS	0	0.038	0.024	13.469	0.353	0.353	0.000	0.000	0.000	0.000
25	B	27	ILE	0	0.032	0.027	16.979	-0.577	-0.577	0.000	0.000	0.000	0.000
26	B	28	LYS	1	0.910	0.963	18.353	12.901	12.901	0.000	0.000	0.000	0.000
27	B	29	GLU	-1	-0.747	-0.831	17.411	-16.109	-16.109	0.000	0.000	0.000	0.000
28	B	30	LYS	1	0.888	0.956	15.892	14.784	14.784	0.000	0.000	0.000	0.000
29	B	31	PHE	0	-0.021	-0.011	10.897	-1.867	-1.867	0.000	0.000	0.000	0.000
30	B	32	THR	0	0.031	0.000	10.365	0.282	0.282	0.000	0.000	0.000	0.000
31	B	33	GLY	0	0.012	0.004	12.581	1.542	1.542	0.000	0.000	0.000	0.000
32	B	34	GLY	0	0.016	0.001	13.679	-0.898	-0.898	0.000	0.000	0.000	0.000
33	B	35	HIS	0	-0.046	-0.019	12.500	-0.601	-0.601	0.000	0.000	0.000	0.000
34	B	37	SER	0	-0.013	-0.002	16.032	-0.237	-0.237	0.000	0.000	0.000	0.000
35	B	38	LYS	1	0.932	0.941	17.561	15.043	15.043	0.000	0.000	0.000	0.000
36	B	39	LEU	0	0.022	0.011	18.882	0.513	0.513	0.000	0.000	0.000	0.000
37	B	40	GLN	0	0.019	0.014	20.064	0.591	0.591	0.000	0.000	0.000	0.000
38	B	41	ARG	1	0.924	0.989	21.921	11.784	11.784	0.000	0.000	0.000	0.000
39	B	42	LYS	1	1.050	1.043	17.095	15.759	15.759	0.000	0.000	0.000	0.000
40	B	44	LEU	0	-0.014	-0.005	12.528	-0.019	-0.019	0.000	0.000	0.000	0.000
41	B	46	THR	0	-0.041	-0.037	9.287	-1.248	-1.248	0.000	0.000	0.000	0.000
42	B	47	LYS	1	0.990	0.994	8.283	31.165	31.165	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:GLN)