FMO DATABASE

FMODB ID: MRZ8Z

Calculation Name: 1EJG-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EJG

Chain ID: A

ChEMBL ID:

UniProt ID: P01542

Base Structure: X-ray

Registration Date: 2025-09-02

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	43
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-190736.586306
FMO2-HF: Nuclear repulsion	172731.854381
FMO2-HF: Total energy	-18004.731924
FMO2-MP2: Total energy	-18052.254283

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:THR)

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

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.
-100.253	-95.987	22.509	-13.58	-13.195	-0.133

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.784 / q_NPA : 0.872

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

Sort

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	CYS	0	-0.013	0.026	3.261	-3.856	-1.283	0.157	-1.060	-1.670	-0.005
4	A	4	CYS	0	-0.083	-0.019	5.183	1.329	1.352	-0.002	0.000	-0.021	0.000
23	A	23	GLU	-1	-0.825	-0.913	4.234	-53.552	-53.464	-0.001	-0.030	-0.058	0.000
32	A	34	ILE	0	-0.006	-0.015	3.184	-5.948	-5.492	0.030	-0.146	-0.341	-0.001
33	A	35	ILE	0	0.003	0.007	2.140	8.158	9.691	1.820	-1.206	-2.146	-0.007
34	A	36	PRO	0	0.002	-0.003	1.863	-40.079	-39.584	7.486	-4.530	-3.450	-0.063
35	A	37	GLY	0	0.045	0.028	3.695	1.221	2.154	0.005	-0.476	-0.462	-0.002
36	A	38	ALA	0	0.015	0.005	1.739	-33.427	-35.712	12.956	-6.135	-4.536	-0.052
37	A	39	THR	0	-0.016	-0.008	3.340	3.209	3.659	0.058	0.003	-0.511	-0.003
5	A	5	PRO	0	0.052	0.041	8.917	0.555	0.555	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.012	0.007	12.172	1.736	1.736	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.075	0.033	12.760	-1.136	-1.136	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.007	0.020	14.369	-0.238	-0.238	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.025	0.021	12.756	-0.075	-0.075	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.810	0.821	4.856	35.825	35.825	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.041	-0.034	11.471	-0.289	-0.289	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.019	0.001	14.784	0.420	0.420	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.007	-0.001	7.242	-0.590	-0.590	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.007	-0.018	10.423	-2.221	-2.221	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.009	0.004	12.576	0.496	0.496	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.004	0.012	10.431	1.851	1.851	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.855	0.908	7.414	31.951	31.951	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.025	0.015	12.982	0.255	0.255	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.046	-0.018	16.090	0.417	0.417	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.025	0.013	14.113	0.479	0.479	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.047	-0.030	13.532	-0.463	-0.463	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.022	0.002	10.676	-2.237	-2.237	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.017	0.008	8.255	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.007	0.013	9.955	1.530	1.530	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.015	0.014	8.884	0.705	0.705	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.011	-0.024	10.946	1.987	1.987	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.055	-0.011	14.339	1.261	1.261	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.036	-0.047	12.711	0.523	0.523	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.011	0.017	13.955	0.813	0.813	0.000	0.000	0.000	0.000
31	A	33	ILE	0	0.009	0.007	6.794	0.675	0.675	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.023	0.023	5.976	2.691	2.691	0.000	0.000	0.000	0.000
39	A	42	GLY	0	0.009	-0.010	9.619	-0.278	-0.278	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.871	-0.942	12.260	-21.827	-21.827	0.000	0.000	0.000	0.000
41	A	44	TYR	0	-0.067	-0.048	8.026	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.019	0.017	7.669	-3.115	-3.115	0.000	0.000	0.000	0.000
43	A	46	ASN	-1	-0.775	-0.847	7.281	-28.977	-28.977	0.000	0.000	0.000	0.000

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