FMO DATABASE

FMODB ID: 9LK92

Calculation Name: 1M2S-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1M2S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NBG9

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	34
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-148466.499509
FMO2-HF: Nuclear repulsion	132761.708743
FMO2-HF: Total energy	-15704.790767
FMO2-MP2: Total energy	-15745.366409

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:PHE)

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

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.
-26.086	-16.641	7.17	-6.193	-10.421	-0.07

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.920

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	3	LEU	0	-0.034	-0.032	3.609	-5.981	-4.694	-0.004	-0.547	-0.735	0.001
18	A	18	CYS	0	-0.008	-0.014	3.985	7.536	7.956	-0.001	-0.085	-0.334	0.000
33	A	35	ARG	1	0.938	0.966	4.095	34.438	34.526	-0.001	-0.013	-0.074	0.000
34	A	37	TYR	-1	-0.881	-0.938	2.276	-96.448	-88.798	7.176	-5.548	-9.278	-0.071
4	A	4	ILE	0	0.003	0.009	5.898	3.140	3.140	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.884	-0.935	9.723	-20.181	-20.181	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.020	-0.009	13.135	1.066	1.066	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.979	0.996	14.534	14.661	14.661	0.000	0.000	0.000	0.000
8	A	8	CYS	0	0.001	0.001	8.806	-1.533	-1.533	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.036	0.025	15.890	0.816	0.816	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.036	0.010	16.765	0.609	0.609	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.019	-0.020	12.853	-1.589	-1.589	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.034	0.020	12.723	-1.562	-1.562	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.835	-0.891	14.998	-19.463	-19.463	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.013	0.012	9.615	0.498	0.498	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.044	-0.002	10.451	-0.775	-0.775	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.008	-0.042	11.858	-0.255	-0.255	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.003	0.002	11.869	0.275	0.275	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.911	0.957	9.721	19.582	19.582	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.931	0.978	12.350	17.842	17.842	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.015	0.005	9.721	0.756	0.756	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.008	0.008	8.021	-0.963	-0.963	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.042	0.020	10.494	1.575	1.575	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.013	-0.002	5.705	0.183	0.183	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.027	-0.042	7.308	-2.563	-2.563	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.013	0.003	7.219	0.390	0.390	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.067	0.029	6.297	-5.639	-5.639	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.870	0.925	7.871	28.026	28.026	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.093	-0.046	10.166	-1.600	-1.600	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.022	0.009	12.103	-0.429	-0.429	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.013	-0.005	15.266	1.266	1.266	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.016	0.025	11.328	0.236	0.236	0.000	0.000	0.000	0.000

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