FMO DATABASE

FMODB ID: 4KN6N

Calculation Name: 2PHE-C-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PHE

Chain ID: C

ChEMBL ID:

UniProt ID: P53999

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	26
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-74563.570021
FMO2-HF: Nuclear repulsion	63905.755476
FMO2-HF: Total energy	-10657.814546
FMO2-MP2: Total energy	-10687.301

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(C:465:TYR)

Summations of interaction energy for fragment #1(C:465:TYR)

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.
-123.451	-117.988	2.559	-3.115	-4.907	-0.024

Interaction energy analysis for fragmet #1(C:465:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	467	ALA	0	0.074	0.026	3.890	3.392	5.032	-0.010	-0.666	-0.965	-0.001
4	C	468	LEU	0	-0.069	-0.027	2.294	-5.167	-2.435	2.562	-2.072	-3.222	-0.022
5	C	469	ASP	-1	-0.880	-0.947	3.452	-35.063	-34.048	0.008	-0.372	-0.650	-0.001
6	C	470	MET	0	-0.005	-0.001	5.157	5.050	5.126	-0.001	-0.005	-0.070	0.000
7	C	471	ALA	0	-0.024	-0.018	7.352	3.503	3.503	0.000	0.000	0.000	0.000
8	C	472	ASP	-1	-0.937	-0.953	7.387	-28.798	-28.798	0.000	0.000	0.000	0.000
9	C	473	PHE	0	0.005	-0.009	9.249	3.293	3.293	0.000	0.000	0.000	0.000
10	C	474	GLU	-1	-0.915	-0.955	11.321	-19.347	-19.347	0.000	0.000	0.000	0.000
11	C	475	PHE	0	-0.029	-0.009	10.638	1.395	1.395	0.000	0.000	0.000	0.000
12	C	476	GLU	-1	-0.954	-0.977	14.520	-14.834	-14.834	0.000	0.000	0.000	0.000
13	C	477	GLN	0	-0.055	-0.036	16.782	1.692	1.692	0.000	0.000	0.000	0.000
14	C	478	MET	0	-0.008	-0.007	17.972	0.474	0.474	0.000	0.000	0.000	0.000
15	C	479	PHE	0	-0.041	-0.008	18.280	0.549	0.549	0.000	0.000	0.000	0.000
16	C	480	THR	0	-0.050	-0.038	20.149	0.766	0.766	0.000	0.000	0.000	0.000
17	C	481	ASP	-1	-0.922	-0.973	22.679	-12.570	-12.570	0.000	0.000	0.000	0.000
18	C	482	ALA	0	-0.010	0.004	22.545	0.511	0.511	0.000	0.000	0.000	0.000
19	C	483	LEU	0	-0.133	-0.060	19.817	0.147	0.147	0.000	0.000	0.000	0.000
20	C	484	GLY	0	0.020	0.013	23.883	-0.015	-0.015	0.000	0.000	0.000	0.000
21	C	485	ILE	0	-0.091	-0.036	26.420	0.225	0.225	0.000	0.000	0.000	0.000
22	C	486	ASP	-1	-0.895	-0.938	29.584	-9.834	-9.834	0.000	0.000	0.000	0.000
23	C	487	GLU	-1	-0.871	-0.955	28.553	-10.719	-10.719	0.000	0.000	0.000	0.000
24	C	488	TYR	0	-0.112	-0.041	32.097	0.289	0.289	0.000	0.000	0.000	0.000
25	C	489	GLY	0	-0.077	-0.057	33.493	0.304	0.304	0.000	0.000	0.000	0.000
26	C	490	GLY	-1	-0.968	-0.955	36.655	-8.694	-8.694	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:465:TYR)