FMO DATABASE

FMODB ID: 4KR4N

Calculation Name: 2MM4-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2MM4

Chain ID: A

ChEMBL ID:

UniProt ID: P59637

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	58
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-233512.365454
FMO2-HF: Nuclear repulsion	212323.203037
FMO2-HF: Total energy	-21189.162417
FMO2-MP2: Total energy	-21253.390103

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:8:GLU)

Summations of interaction energy for fragment #1(A:8:GLU)

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.
-31.323	-27.969	16.268	-9.372	-10.25	0.047

Interaction energy analysis for fragmet #1(A:8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.008

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	10	GLY	0	0.054	0.039	3.215	2.669	5.298	0.009	-1.283	-1.355	-0.003
4	A	11	THR	0	-0.047	-0.035	1.808	-22.356	-23.052	16.108	-7.618	-7.795	0.047
5	A	12	LEU	0	0.055	0.021	3.563	-0.811	-0.596	0.000	0.049	-0.263	0.000
7	A	14	VAL	0	0.042	0.014	2.881	-3.550	-2.344	0.151	-0.520	-0.837	0.003
6	A	13	ILE	0	0.013	0.025	6.089	-0.377	-0.377	0.000	0.000	0.000	0.000
8	A	15	ASN	0	-0.010	-0.006	5.825	-2.110	-2.110	0.000	0.000	0.000	0.000
9	A	16	SER	0	0.027	0.001	7.235	-0.993	-0.993	0.000	0.000	0.000	0.000
10	A	17	VAL	0	-0.021	-0.013	9.266	-0.614	-0.614	0.000	0.000	0.000	0.000
11	A	18	LEU	0	0.007	0.008	9.122	-0.528	-0.528	0.000	0.000	0.000	0.000
12	A	19	LEU	0	0.018	0.014	11.162	-0.472	-0.472	0.000	0.000	0.000	0.000
13	A	20	PHE	0	0.007	-0.005	13.107	-0.250	-0.250	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.003	-0.002	14.858	-0.218	-0.218	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.027	0.017	15.896	-0.189	-0.189	0.000	0.000	0.000	0.000
16	A	23	PHE	0	-0.014	-0.015	17.203	-0.168	-0.168	0.000	0.000	0.000	0.000
17	A	24	VAL	0	0.019	0.009	19.040	-0.120	-0.120	0.000	0.000	0.000	0.000
18	A	25	VAL	0	0.006	0.004	20.532	-0.095	-0.095	0.000	0.000	0.000	0.000
19	A	26	PHE	0	0.027	0.021	20.118	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.024	-0.001	22.580	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	28	LEU	0	-0.025	-0.009	24.960	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	29	VAL	0	0.001	0.006	26.805	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	30	THR	0	-0.017	-0.034	26.567	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.022	-0.014	28.289	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	32	ALA	0	0.007	0.003	30.813	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	33	ILE	0	0.015	0.010	30.752	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.009	0.001	32.329	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.043	-0.025	34.638	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	36	ALA	0	0.021	0.011	37.492	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	37	LEU	0	0.013	0.002	36.809	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	38	ARG	1	0.940	0.966	35.914	-0.158	-0.158	0.000	0.000	0.000	0.000
32	A	39	LEU	0	-0.046	-0.011	41.415	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	40	ALA	0	0.032	0.011	43.240	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.004	0.008	44.387	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	42	TYR	0	0.000	-0.008	46.101	0.001	0.001	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.002	0.003	48.474	0.000	0.000	0.000	0.000	0.000	0.000
37	A	44	ALA	0	-0.026	-0.001	50.103	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	45	ASN	0	-0.100	-0.041	51.954	0.003	0.003	0.000	0.000	0.000	0.000
39	A	46	ILE	0	0.018	0.007	53.136	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	47	VAL	0	0.044	0.017	50.578	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	48	ASN	0	-0.033	-0.002	46.744	0.013	0.013	0.000	0.000	0.000	0.000
42	A	49	VAL	0	0.018	0.007	46.385	0.008	0.008	0.000	0.000	0.000	0.000
43	A	50	SER	0	-0.012	-0.004	44.551	0.002	0.002	0.000	0.000	0.000	0.000
44	A	51	LEU	0	0.024	0.000	43.328	0.014	0.014	0.000	0.000	0.000	0.000
45	A	52	VAL	0	0.076	0.037	38.834	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.975	1.009	41.991	-0.274	-0.274	0.000	0.000	0.000	0.000
47	A	54	PRO	0	0.043	0.013	44.504	0.006	0.006	0.000	0.000	0.000	0.000
48	A	55	THR	0	-0.027	-0.037	42.471	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	56	VAL	0	0.007	0.003	42.152	0.002	0.002	0.000	0.000	0.000	0.000
50	A	57	TYR	0	0.032	0.017	43.973	0.011	0.011	0.000	0.000	0.000	0.000
51	A	58	VAL	0	0.014	0.010	41.645	0.004	0.004	0.000	0.000	0.000	0.000
52	A	59	TYR	0	-0.001	0.007	36.027	0.000	0.000	0.000	0.000	0.000	0.000
53	A	60	SER	0	-0.048	-0.033	41.098	0.009	0.009	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.933	0.963	43.728	-0.171	-0.171	0.000	0.000	0.000	0.000
55	A	62	VAL	0	0.030	0.000	38.880	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.933	0.989	38.758	-0.329	-0.329	0.000	0.000	0.000	0.000
57	A	64	ASN	0	-0.081	-0.056	40.424	0.029	0.029	0.000	0.000	0.000	0.000
58	A	65	LEU	-1	-0.933	-0.932	40.586	0.215	0.215	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLU)