FMO DATABASE

FMODB ID: Q477Y

Calculation Name: 2HEP-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HEP

Chain ID: A

ChEMBL ID:

UniProt ID: O31818

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	42
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-178058.628122
FMO2-HF: Nuclear repulsion	161446.808715
FMO2-HF: Total energy	-16611.819407
FMO2-MP2: Total energy	-16660.525165

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
-41.37	-36.472	14.852	-9.471	-10.279	-0.109

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.916

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	SER	0	0.057	0.019	3.662	-2.521	-1.189	-0.001	-0.591	-0.740	0.002
37	A	37	TYR	0	-0.013	-0.011	2.069	-18.201	-17.611	4.128	-2.033	-2.685	-0.025
41	A	41	PHE	0	-0.055	-0.010	3.847	-9.074	-8.326	0.002	-0.245	-0.505	-0.001
42	A	42	ARG	0	0.078	0.039	1.927	-70.664	-68.436	10.723	-6.602	-6.349	-0.085
4	A	4	ASN	0	0.038	0.031	6.422	6.047	6.047	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.088	0.029	9.445	-0.163	-0.163	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.901	0.956	8.270	30.092	30.092	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.004	0.001	5.951	1.213	1.213	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.055	0.036	9.773	1.670	1.670	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.948	0.978	13.188	17.483	17.483	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.000	-0.006	10.098	1.018	1.018	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.002	-0.010	13.236	0.275	0.275	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.846	-0.904	14.817	-14.246	-14.246	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.011	-0.006	17.473	0.836	0.836	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.004	0.003	16.333	0.734	0.734	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.044	-0.027	18.306	0.814	0.814	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.856	0.903	20.282	14.467	14.467	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.051	0.039	21.921	0.566	0.566	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.929	0.951	21.074	14.110	14.110	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.051	-0.028	23.667	0.378	0.378	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.018	0.012	25.978	0.442	0.442	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.028	-0.025	27.337	0.402	0.402	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.067	-0.013	22.173	-0.181	-0.181	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.022	-0.017	25.481	0.396	0.396	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.929	-0.965	25.093	-11.736	-11.736	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.839	-0.929	24.394	-11.926	-11.926	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.853	-0.899	22.509	-13.399	-13.399	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.915	0.954	20.673	13.365	13.365	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.037	0.017	19.739	-1.032	-1.032	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.862	-0.938	19.260	-15.671	-15.671	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.006	-0.027	15.935	-1.963	-1.963	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.025	0.007	14.851	-1.323	-1.323	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.881	0.940	14.950	15.379	15.379	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.009	0.000	12.634	-1.757	-1.757	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.917	0.957	10.478	21.256	21.256	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.006	0.006	10.298	-1.669	-1.669	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.902	-0.946	9.409	-26.938	-26.938	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.005	-0.022	6.037	-5.609	-5.609	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.926	0.974	8.429	23.576	23.576	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.008	0.004	6.404	2.184	2.184	0.000	0.000	0.000	0.000

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