FMO DATABASE

FMODB ID: MLRRZ

Calculation Name: 2EW3-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EW3

Chain ID: A

ChEMBL ID:

UniProt ID: Q99963

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	60
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-333495.82302
FMO2-HF: Nuclear repulsion	308581.318572
FMO2-HF: Total energy	-24914.504448
FMO2-MP2: Total energy	-24984.702612

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.
-143.616	-139.715	0.605	-1.803	-2.704	-0.015

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 : 0.777 / q_NPA : 0.876

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	GLN	0	-0.006	0.003	2.737	-5.780	-1.879	0.605	-1.803	-2.704	-0.015
4	A	4	PRO	0	0.078	0.062	5.620	2.567	2.567	0.000	0.000	0.000	0.000
5	A	5	CYS	0	-0.014	-0.006	8.768	1.178	1.178	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.042	-0.004	11.485	0.787	0.787	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.840	0.894	15.289	14.155	14.155	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.073	0.045	18.241	0.259	0.259	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.081	-0.050	21.349	0.246	0.246	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.046	-0.029	24.645	0.500	0.500	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.963	-0.972	25.224	-10.556	-10.556	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.012	-0.006	25.705	0.351	0.351	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.948	-0.961	25.479	-9.635	-9.635	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.007	-0.002	24.134	0.028	0.028	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.932	-0.961	26.254	-8.873	-8.873	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.045	-0.029	27.335	0.326	0.326	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.023	-0.020	25.537	-0.367	-0.367	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.014	-0.009	21.732	0.030	0.030	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.940	-0.953	21.066	-11.946	-11.946	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.057	-0.022	15.958	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.037	0.023	20.362	0.104	0.104	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.054	-0.023	20.009	-0.550	-0.550	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.884	0.942	21.447	13.311	13.311	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.887	-0.948	22.813	-11.386	-11.386	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.019	-0.001	21.468	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.978	-0.992	18.091	-14.911	-14.911	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.025	-0.020	13.257	-0.178	-0.178	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.034	0.033	13.712	-0.565	-0.565	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.034	-0.024	8.374	-1.221	-1.221	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.008	0.000	10.495	1.297	1.297	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.105	-0.062	8.178	-3.908	-3.908	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.043	-0.002	10.122	-1.598	-1.598	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.019	-0.018	13.550	0.379	0.379	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.033	0.030	16.949	0.274	0.274	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.843	-0.935	20.655	-12.806	-12.806	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.963	-0.979	20.467	-14.089	-14.089	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.094	-0.039	21.814	0.078	0.078	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.024	-0.026	21.703	0.220	0.220	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.016	0.007	16.004	-0.674	-0.674	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.860	-0.951	15.661	-15.692	-15.692	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.036	-0.007	12.115	-1.822	-1.822	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.071	-0.023	8.797	1.268	1.268	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.060	0.036	12.191	-1.081	-1.081	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.018	-0.014	14.034	0.309	0.309	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.037	-0.018	13.634	-0.631	-0.631	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.979	-0.970	15.087	-12.582	-12.582	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.026	-0.040	14.349	-1.227	-1.227	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.029	0.020	15.859	0.852	0.852	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.021	-0.013	17.085	-0.921	-0.921	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.060	0.014	14.551	0.441	0.441	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.007	-0.004	20.334	-0.516	-0.516	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.051	0.026	20.398	0.047	0.047	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.085	-0.047	22.400	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.000	0.016	23.598	0.502	0.502	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.015	-0.007	18.704	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.843	-0.891	20.040	-13.795	-13.795	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.007	-0.012	14.653	-0.378	-0.378	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.066	-0.029	14.150	0.523	0.523	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.064	-0.032	10.044	0.161	0.161	0.000	0.000	0.000	0.000
60	A	60	PRO	-1	-0.918	-0.949	12.011	-26.022	-26.022	0.000	0.000	0.000	0.000

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