FMO DATABASE

FMODB ID: YMV42

Calculation Name: 4E1P-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4E1P

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIP7

Base Structure: X-ray

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	55
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-236097.965436
FMO2-HF: Nuclear repulsion	215631.796419
FMO2-HF: Total energy	-20466.169017
FMO2-MP2: Total energy	-20527.071383

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:LYS)

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

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.
-168.51	-162.201	1.955	-3.567	-4.698	-0.038

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.826 / q_NPA : 1.905

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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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	6	THR	0	-0.041	-0.031	2.561	-32.332	-26.232	1.955	-3.536	-4.520	-0.038
4	A	7	VAL	0	0.026	0.011	4.284	8.065	8.274	0.000	-0.031	-0.178	0.000
5	A	8	THR	0	-0.016	-0.009	6.743	-4.077	-4.077	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.041	0.037	9.411	0.587	0.587	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.029	-0.013	12.945	-0.442	-0.442	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.741	-0.845	15.269	-26.435	-26.435	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.792	-0.908	18.945	-29.971	-29.971	0.000	0.000	0.000	0.000
10	A	13	PHE	0	-0.121	-0.047	21.226	1.304	1.304	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.822	-0.916	20.846	-28.077	-28.077	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.012	0.014	19.139	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.119	-0.070	17.840	-1.873	-1.873	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.051	-0.023	17.088	-1.219	-1.219	0.000	0.000	0.000	0.000
15	A	18	ALA	0	-0.031	-0.021	13.699	-1.317	-1.317	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.018	-0.014	15.260	2.154	2.154	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.848	-0.911	15.938	-31.941	-31.941	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.868	-0.927	18.401	-23.287	-23.287	0.000	0.000	0.000	0.000
19	A	22	THR	0	0.021	0.002	20.282	-0.384	-0.384	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.119	-0.062	22.251	1.067	1.067	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.892	-0.945	25.908	-20.062	-20.062	0.000	0.000	0.000	0.000
22	A	25	PHE	0	-0.066	-0.044	27.861	0.680	0.680	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.038	0.014	31.644	-0.218	-0.218	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.058	-0.026	34.609	0.215	0.215	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.902	-0.952	37.221	-15.779	-15.779	0.000	0.000	0.000	0.000
26	A	29	GLY	0	-0.044	-0.019	39.598	0.127	0.127	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.051	-0.013	33.502	-0.137	-0.137	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.005	-0.012	31.472	0.238	0.238	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.051	-0.028	28.843	-0.284	-0.284	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.908	-0.950	24.244	-24.577	-24.577	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.053	-0.032	23.519	0.102	0.102	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.801	-0.868	18.212	-31.056	-31.056	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.052	-0.035	20.582	0.085	0.085	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.017	0.006	19.853	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.030	-0.049	20.716	1.517	1.517	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.888	0.956	23.289	24.287	24.287	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.018	-0.035	22.970	2.184	2.184	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.053	0.047	24.358	0.865	0.865	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.080	-0.057	26.201	1.224	1.224	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.821	0.897	28.364	20.484	20.484	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.048	0.040	28.055	0.813	0.813	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.852	0.893	26.599	22.481	22.481	0.000	0.000	0.000	0.000
43	A	46	GLY	0	-0.058	-0.030	32.367	0.721	0.721	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.864	-0.924	32.817	-18.163	-18.163	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.033	0.009	32.956	0.621	0.621	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.927	0.978	36.373	16.891	16.891	0.000	0.000	0.000	0.000
47	A	50	GLN	0	-0.038	-0.028	38.193	0.336	0.336	0.000	0.000	0.000	0.000
48	A	51	TRP	0	0.024	0.011	38.789	0.608	0.608	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.009	-0.002	37.194	0.232	0.232	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.065	-0.030	40.623	0.269	0.269	0.000	0.000	0.000	0.000
51	A	54	ALA	0	-0.023	-0.006	43.426	0.334	0.334	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.009	0.024	43.901	0.248	0.248	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.908	0.941	44.699	13.241	13.241	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.918	0.957	40.230	14.590	14.590	0.000	0.000	0.000	0.000
55	A	58	VAL	-1	-0.879	-0.925	42.929	-13.336	-13.336	0.000	0.000	0.000	0.000

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