FMO DATABASE

FMODB ID: 2MZJR

Calculation Name: 6EJN-D-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6EJN

Chain ID: D

ChEMBL ID:

UniProt ID: Q9ESN9

Base Structure: X-ray

Registration Date: 2025-10-06

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	61
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-235985.13988
FMO2-HF: Nuclear repulsion	212659.46856
FMO2-HF: Total energy	-23325.67132
FMO2-MP2: Total energy	-23394.236961

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:417:MET)

Summations of interaction energy for fragment #1(A:417: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.
-53.881	-50.98	14.744	-9.657	-7.987	-0.107

Interaction energy analysis for fragmet #1(A:417:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.917

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	419	LYS	1	0.996	0.994	3.726	48.981	51.078	-0.009	-0.924	-1.164	-0.001
4	A	420	GLU	-1	-0.817	-0.895	1.753	-117.410	-117.173	14.745	-8.556	-6.425	-0.106
5	A	421	VAL	0	0.014	0.006	3.544	6.832	7.399	0.008	-0.177	-0.398	0.000
6	A	422	GLY	0	0.020	0.016	5.949	5.429	5.429	0.000	0.000	0.000	0.000
7	A	423	ASN	0	0.025	0.003	8.185	3.886	3.886	0.000	0.000	0.000	0.000
8	A	424	LEU	0	0.018	0.014	6.521	2.741	2.741	0.000	0.000	0.000	0.000
9	A	425	LEU	0	0.004	0.011	9.762	2.624	2.624	0.000	0.000	0.000	0.000
10	A	426	LEU	0	0.008	0.025	12.005	1.915	1.915	0.000	0.000	0.000	0.000
11	A	427	GLU	-1	-0.895	-0.954	13.043	-17.758	-17.758	0.000	0.000	0.000	0.000
12	A	428	ASN	0	-0.059	-0.055	12.535	2.350	2.350	0.000	0.000	0.000	0.000
13	A	429	SER	0	-0.030	-0.016	15.567	1.461	1.461	0.000	0.000	0.000	0.000
14	A	430	GLN	0	0.038	0.023	17.090	1.285	1.285	0.000	0.000	0.000	0.000
15	A	431	LEU	0	0.001	0.013	16.407	1.083	1.083	0.000	0.000	0.000	0.000
16	A	432	LEU	0	-0.036	-0.016	19.569	0.958	0.958	0.000	0.000	0.000	0.000
17	A	433	GLU	-1	-0.933	-0.966	21.402	-12.516	-12.516	0.000	0.000	0.000	0.000
18	A	434	THR	0	0.001	-0.012	22.799	0.825	0.825	0.000	0.000	0.000	0.000
19	A	435	LYS	1	0.880	0.938	23.181	12.858	12.858	0.000	0.000	0.000	0.000
20	A	436	ASN	0	-0.036	-0.025	24.930	0.611	0.611	0.000	0.000	0.000	0.000
21	A	437	ALA	0	0.049	0.026	27.435	0.471	0.471	0.000	0.000	0.000	0.000
22	A	438	LEU	0	0.023	0.001	27.114	0.425	0.425	0.000	0.000	0.000	0.000
23	A	439	ASN	0	-0.023	-0.006	29.500	0.459	0.459	0.000	0.000	0.000	0.000
24	A	440	VAL	0	0.000	0.012	31.228	0.275	0.275	0.000	0.000	0.000	0.000
25	A	441	VAL	0	0.049	0.025	33.374	0.286	0.286	0.000	0.000	0.000	0.000
26	A	442	LYS	1	0.866	0.916	32.971	9.620	9.620	0.000	0.000	0.000	0.000
27	A	443	ASN	0	-0.004	0.010	34.846	0.166	0.166	0.000	0.000	0.000	0.000
28	A	444	ASP	-1	-0.868	-0.932	37.478	-8.046	-8.046	0.000	0.000	0.000	0.000
29	A	445	LEU	0	-0.051	-0.032	37.072	0.246	0.246	0.000	0.000	0.000	0.000
30	A	446	ILE	0	-0.014	0.001	37.926	0.164	0.164	0.000	0.000	0.000	0.000
31	A	447	ALA	0	0.051	0.027	41.480	0.204	0.204	0.000	0.000	0.000	0.000
32	A	448	LYS	1	0.877	0.938	43.303	6.886	6.886	0.000	0.000	0.000	0.000
33	A	449	VAL	0	-0.003	-0.003	43.563	0.182	0.182	0.000	0.000	0.000	0.000
34	A	450	ASP	-1	-0.884	-0.931	45.069	-6.920	-6.920	0.000	0.000	0.000	0.000
35	A	451	GLN	0	-0.027	0.004	47.548	0.090	0.090	0.000	0.000	0.000	0.000
36	A	452	LEU	0	-0.017	-0.015	47.549	0.145	0.145	0.000	0.000	0.000	0.000
37	A	453	SER	0	-0.061	-0.034	49.240	0.159	0.159	0.000	0.000	0.000	0.000
38	A	454	GLY	0	0.080	0.042	51.623	0.134	0.134	0.000	0.000	0.000	0.000
39	A	455	GLU	-1	-0.911	-0.975	52.772	-5.989	-5.989	0.000	0.000	0.000	0.000
40	A	456	GLN	0	-0.006	-0.013	53.770	0.139	0.139	0.000	0.000	0.000	0.000
41	A	457	GLU	-1	-0.983	-0.991	54.638	-5.717	-5.717	0.000	0.000	0.000	0.000
42	A	458	VAL	0	-0.003	0.005	57.778	0.124	0.124	0.000	0.000	0.000	0.000
43	A	459	LEU	0	0.025	0.006	58.348	0.105	0.105	0.000	0.000	0.000	0.000
44	A	460	LYS	1	0.870	0.941	55.554	5.833	5.833	0.000	0.000	0.000	0.000
45	A	461	GLY	0	0.020	0.019	61.754	0.092	0.092	0.000	0.000	0.000	0.000
46	A	462	GLU	-1	-0.936	-0.973	63.626	-4.938	-4.938	0.000	0.000	0.000	0.000
47	A	463	LEU	0	-0.025	-0.011	63.435	0.102	0.102	0.000	0.000	0.000	0.000
48	A	464	GLU	-1	-0.817	-0.914	65.313	-4.774	-4.774	0.000	0.000	0.000	0.000
49	A	465	ALA	0	-0.017	0.017	67.823	0.096	0.096	0.000	0.000	0.000	0.000
50	A	466	ALA	0	0.005	-0.008	69.288	0.093	0.093	0.000	0.000	0.000	0.000
51	A	467	LYS	1	0.830	0.901	65.782	4.953	4.953	0.000	0.000	0.000	0.000
52	A	468	GLN	0	-0.032	-0.026	70.867	0.115	0.115	0.000	0.000	0.000	0.000
53	A	469	ALA	0	-0.037	-0.017	73.724	0.082	0.082	0.000	0.000	0.000	0.000
54	A	470	LYS	1	0.855	0.908	73.512	4.339	4.339	0.000	0.000	0.000	0.000
55	A	471	VAL	0	0.072	0.046	76.360	0.060	0.060	0.000	0.000	0.000	0.000
56	A	472	LYS	1	0.911	0.954	78.235	4.157	4.157	0.000	0.000	0.000	0.000
57	A	473	LEU	0	-0.081	-0.039	77.980	0.055	0.055	0.000	0.000	0.000	0.000
58	A	474	GLU	-1	-0.767	-0.870	78.595	-4.106	-4.106	0.000	0.000	0.000	0.000
59	A	475	ASN	0	-0.051	-0.021	82.675	0.039	0.039	0.000	0.000	0.000	0.000
60	A	476	ARG	1	0.809	0.905	83.655	3.906	3.906	0.000	0.000	0.000	0.000
61	A	477	ILE	-1	-0.909	-0.933	84.953	-3.748	-3.748	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:417:MET)