FMO DATABASE

FMODB ID: Y78K2

Calculation Name: 1M9O-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1M9O

Chain ID: A

ChEMBL ID:

UniProt ID: P22893

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	40
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-163643.147455
FMO2-HF: Nuclear repulsion	146737.485152
FMO2-HF: Total energy	-16905.662303
FMO2-MP2: Total energy	-16951.808706

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:MET)

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

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.
64.887	66.597	0.002	-0.656	-1.056	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.887 / q_NPA : 0.938

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	THR	0	0.028	0.012	3.578	3.469	4.971	0.003	-0.638	-0.867
4	A	7	SER	0	0.035	0.025	4.195	-1.493	-1.285	-0.001	-0.018	-0.189
5	A	8	SER	0	-0.015	-0.010	5.812	4.281	4.281	0.000	0.000	0.000
6	A	9	ARG	1	0.910	0.962	7.327	33.559	33.559	0.000	0.000	0.000
7	A	10	TYR	0	0.037	0.027	11.406	1.633	1.633	0.000	0.000	0.000
8	A	11	LYS	1	0.865	0.914	14.295	14.458	14.458	0.000	0.000	0.000
9	A	12	THR	0	0.067	0.029	15.427	-1.310	-1.310	0.000	0.000	0.000
10	A	13	GLU	-1	-0.885	-0.887	17.036	-14.173	-14.173	0.000	0.000	0.000
11	A	14	LEU	0	0.066	0.022	19.657	-0.508	-0.508	0.000	0.000	0.000
12	A	15	CYS	0	-0.088	0.024	22.115	0.850	0.850	0.000	0.000	0.000
13	A	16	ARG	1	1.037	1.025	24.620	12.153	12.153	0.000	0.000	0.000
14	A	17	THR	0	0.075	0.027	27.348	0.142	0.142	0.000	0.000	0.000
15	A	18	TYR	0	-0.076	-0.028	28.610	0.216	0.216	0.000	0.000	0.000
16	A	19	SER	0	0.067	-0.036	27.840	0.092	0.092	0.000	0.000	0.000
17	A	20	GLU	-1	-0.951	-0.957	30.370	-8.867	-8.867	0.000	0.000	0.000
18	A	21	SER	0	-0.011	-0.012	33.739	0.180	0.180	0.000	0.000	0.000
19	A	22	GLY	0	-0.001	0.035	34.244	0.110	0.110	0.000	0.000	0.000
20	A	23	ARG	1	0.945	0.960	31.432	10.082	10.082	0.000	0.000	0.000
21	A	24	CYS	0	-0.009	-0.020	29.633	-0.104	-0.104	0.000	0.000	0.000
22	A	25	ARG	1	0.931	0.982	27.431	11.317	11.317	0.000	0.000	0.000
23	A	26	TYR	0	-0.005	-0.006	22.513	-0.247	-0.247	0.000	0.000	0.000
24	A	27	GLY	0	0.094	0.045	27.925	-0.205	-0.205	0.000	0.000	0.000
25	A	28	ALA	0	-0.007	-0.004	29.652	0.000	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.917	0.957	24.685	11.444	11.444	0.000	0.000	0.000
27	A	30	CYS	0	-0.028	-0.004	24.249	-0.387	-0.387	0.000	0.000	0.000
28	A	31	GLN	0	0.018	0.011	18.212	0.450	0.450	0.000	0.000	0.000
29	A	32	PHE	0	-0.017	-0.020	15.112	-0.480	-0.480	0.000	0.000	0.000
30	A	33	ALA	0	-0.024	-0.018	20.698	0.430	0.430	0.000	0.000	0.000
31	A	34	HIS	0	0.018	-0.039	23.274	0.729	0.729	0.000	0.000	0.000
32	A	35	GLY	0	-0.003	0.012	26.053	0.247	0.247	0.000	0.000	0.000
33	A	36	LEU	0	0.004	0.009	24.018	0.043	0.043	0.000	0.000	0.000
34	A	37	GLY	0	-0.044	-0.039	21.895	-0.146	-0.146	0.000	0.000	0.000
35	A	38	GLU	-1	-0.825	-0.937	20.554	-13.514	-13.514	0.000	0.000	0.000
36	A	39	LEU	0	0.027	0.010	15.716	-0.274	-0.274	0.000	0.000	0.000
37	A	40	ARG	1	0.893	0.928	13.799	18.466	18.466	0.000	0.000	0.000
38	A	41	GLN	0	-0.061	-0.041	15.468	-0.599	-0.599	0.000	0.000	0.000
39	A	42	ALA	0	-0.003	0.010	19.017	0.605	0.605	0.000	0.000	0.000
40	A	43	ASN	-1	-0.956	-0.940	15.874	-17.762	-17.762	0.000	0.000	0.000

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