FMO DATABASE

FMODB ID: G73L1

Calculation Name: 1MR4-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MR4

Chain ID: A

ChEMBL ID:

UniProt ID: P32026

Base Structure: SolutionNMR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-231287.941726
FMO2-HF: Nuclear repulsion	210878.915251
FMO2-HF: Total energy	-20409.026474
FMO2-MP2: Total energy	-20461.906131

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:1:ARG)

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

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.
62.858	61.647	31.995	-15.359	-15.426	-0.156

Interaction energy analysis for fragmet #1(A:1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.784 / q_NPA : 1.870

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	47	CYS	-1	-0.789	-0.847	1.871	-170.562	-173.985	30.944	-13.702	-13.819	-0.144
4	A	4	LYS	1	0.895	0.944	5.210	77.303	77.427	-0.001	-0.007	-0.116	0.000
43	A	46	PRO	0	-0.034	-0.003	2.483	-24.308	-22.220	1.052	-1.650	-1.491	-0.012
5	A	5	THR	0	0.016	-0.004	9.032	0.907	0.907	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.845	-0.889	11.486	-31.387	-31.387	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.000	-0.013	14.554	0.366	0.366	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.012	-0.003	15.304	0.159	0.159	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.022	0.008	16.491	1.320	1.320	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.025	-0.016	18.658	1.205	1.205	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.027	0.030	20.389	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.040	0.014	23.168	1.183	1.183	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.032	0.023	23.110	-1.281	-1.281	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.035	-0.020	15.673	-0.240	-0.240	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.016	0.017	22.496	0.031	0.031	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.046	0.013	23.140	-0.128	-0.128	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.889	0.920	13.360	39.794	39.794	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.027	0.006	19.162	-1.083	-1.083	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.001	-0.002	20.475	-0.592	-0.592	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.012	0.015	16.752	-2.297	-2.297	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.859	0.914	12.196	40.895	40.895	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.986	0.988	15.555	24.797	24.797	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.029	0.041	17.505	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.016	0.018	10.775	0.723	0.723	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.003	-0.003	12.810	-1.109	-1.109	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.009	-0.010	14.196	0.210	0.210	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.841	-0.890	12.883	-36.898	-36.898	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.888	0.936	9.431	35.507	35.507	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.040	-0.045	7.802	-4.725	-4.725	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.003	0.016	5.408	3.376	3.376	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.758	-0.845	8.539	-40.165	-40.165	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.090	-0.007	10.438	0.039	0.039	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.111	-0.054	10.377	2.064	2.064	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.051	0.025	16.356	-1.081	-1.081	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.988	0.987	16.173	33.818	33.818	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.058	-0.025	16.810	0.082	0.082	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.060	0.029	20.788	1.261	1.261	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.881	0.946	22.115	23.665	23.665	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.835	0.896	19.121	29.684	29.684	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.028	0.014	12.199	-0.266	-0.266	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.043	-0.042	6.730	1.677	1.677	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.929	0.960	4.812	58.992	58.992	0.000	0.000	0.000	0.000

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