FMO DATABASE

FMODB ID: R4M38

Calculation Name: 6FXC-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6FXC

Chain ID: A

ChEMBL ID:

UniProt ID: Q2YSH7

Base Structure: ElectronMicroscopy

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	52
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-235955.825312
FMO2-HF: Nuclear repulsion	214701.062014
FMO2-HF: Total energy	-21254.763298
FMO2-MP2: Total energy	-21318.393606

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
149.384	151.133	-0.011	-0.717	-1.023	0

Interaction energy analysis for fragmet #1(A:4:THR)

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 : 0.919

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

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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].
3	A	6	VAL	0	0.062	0.042	3.746	-5.689	-4.208	-0.008	-0.682	-0.792
15	A	18	ARG	0	-0.042	-0.021	3.816	4.246	4.397	-0.001	-0.017	-0.133
16	A	19	PHE	0	0.017	0.003	3.947	-1.712	-1.608	-0.001	-0.012	-0.092
19	A	22	SER	0	-0.051	-0.025	4.695	-1.633	-1.620	-0.001	-0.006	-0.006
4	A	7	ARG	0	-0.013	0.029	6.421	4.066	4.066	0.000	0.000	0.000
5	A	8	LYS	1	0.972	0.976	9.333	20.403	20.403	0.000	0.000	0.000
6	A	9	ASN	0	-0.012	-0.009	12.917	0.534	0.534	0.000	0.000	0.000
7	A	10	GLU	0	0.002	-0.030	14.251	0.866	0.866	0.000	0.000	0.000
8	A	11	SER	0	0.043	0.024	16.176	-0.513	-0.513	0.000	0.000	0.000
9	A	12	LEU	0	0.030	0.007	11.866	-1.452	-1.452	0.000	0.000	0.000
10	A	13	GLU	-1	-0.901	-0.960	13.327	-16.834	-16.834	0.000	0.000	0.000
11	A	14	ASP	-1	-0.819	-0.901	14.816	-17.346	-17.346	0.000	0.000	0.000
12	A	15	ALA	0	0.020	0.017	9.900	-1.362	-1.362	0.000	0.000	0.000
13	A	16	LEU	0	0.036	0.011	9.597	-3.000	-3.000	0.000	0.000	0.000
14	A	17	ARG	1	0.886	0.945	10.928	16.285	16.285	0.000	0.000	0.000
17	A	20	LYS	1	1.022	1.002	7.260	18.449	18.449	0.000	0.000	0.000
18	A	21	ARG	1	0.942	0.961	10.326	24.033	24.033	0.000	0.000	0.000
20	A	23	VAL	0	-0.001	0.025	6.164	-3.178	-3.178	0.000	0.000	0.000
21	A	24	SER	0	-0.012	0.008	7.922	2.123	2.123	0.000	0.000	0.000
22	A	25	LYS	1	0.941	0.973	9.977	24.601	24.601	0.000	0.000	0.000
23	A	26	SER	0	-0.002	-0.011	7.324	-2.546	-2.546	0.000	0.000	0.000
24	A	27	GLY	0	0.018	0.018	9.363	2.040	2.040	0.000	0.000	0.000
25	A	28	THR	0	0.008	-0.015	7.637	0.590	0.590	0.000	0.000	0.000
26	A	29	ILE	0	0.062	0.034	11.008	2.100	2.100	0.000	0.000	0.000
27	A	30	GLN	0	-0.005	-0.015	13.496	0.770	0.770	0.000	0.000	0.000
28	A	31	GLU	-1	-0.815	-0.878	13.653	-16.167	-16.167	0.000	0.000	0.000
29	A	32	VAL	0	0.040	0.004	13.428	0.991	0.991	0.000	0.000	0.000
30	A	33	ARG	1	1.036	1.028	16.201	15.901	15.901	0.000	0.000	0.000
31	A	34	LYS	1	0.683	0.824	17.893	17.559	17.559	0.000	0.000	0.000
32	A	35	ARG	1	0.817	0.894	17.405	17.430	17.430	0.000	0.000	0.000
33	A	36	GLU	-1	-0.825	-0.894	19.217	-15.614	-15.614	0.000	0.000	0.000
34	A	37	PHE	0	-0.015	-0.003	22.226	0.592	0.592	0.000	0.000	0.000
35	A	38	TYR	0	0.018	0.001	24.637	-0.181	-0.181	0.000	0.000	0.000
36	A	39	GLU	-1	-0.809	-0.908	25.692	-11.445	-11.445	0.000	0.000	0.000
37	A	40	LYS	1	1.054	1.042	27.188	8.765	8.765	0.000	0.000	0.000
38	A	41	PRO	0	0.054	0.013	29.400	-0.069	-0.069	0.000	0.000	0.000
39	A	42	SER	0	0.016	0.006	30.486	-0.024	-0.024	0.000	0.000	0.000
40	A	43	VAL	0	-0.044	-0.014	29.905	0.098	0.098	0.000	0.000	0.000
41	A	44	LYS	1	0.874	0.911	23.268	12.667	12.667	0.000	0.000	0.000
42	A	45	ARG	1	0.910	0.973	25.707	10.842	10.842	0.000	0.000	0.000
43	A	46	LYS	1	1.015	1.006	30.093	8.810	8.810	0.000	0.000	0.000
44	A	47	LYS	1	0.953	0.977	26.062	11.008	11.008	0.000	0.000	0.000
45	A	48	LYS	1	0.955	0.971	22.756	12.748	12.748	0.000	0.000	0.000
46	A	49	SER	0	-0.006	0.006	26.891	-0.126	-0.126	0.000	0.000	0.000
47	A	50	GLU	-1	-0.886	-0.948	29.707	-9.808	-9.808	0.000	0.000	0.000
48	A	51	ALA	0	-0.044	-0.030	24.402	-0.078	-0.078	0.000	0.000	0.000
49	A	52	ALA	0	-0.039	-0.008	25.625	-0.366	-0.366	0.000	0.000	0.000
50	A	53	ARG	1	0.933	0.967	27.505	8.896	8.896	0.000	0.000	0.000
51	A	54	LYS	1	0.878	0.938	26.498	11.659	11.659	0.000	0.000	0.000
52	A	55	ARG	0	0.094	0.069	25.785	-0.545	-0.545	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)