FMO DATABASE

FMODB ID: R4JG8

Calculation Name: 2AKK-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AKK

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N1A7

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	74
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-433564.892353
FMO2-HF: Nuclear repulsion	404981.011427
FMO2-HF: Total energy	-28583.880926
FMO2-MP2: Total energy	-28666.135421

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.
-50.54	-48.735	-0.02	-0.711	-1.074	-0.003

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 : 0.831 / q_NPA : 0.900

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	ILE	0	0.088	0.054	3.833	1.046	2.851	-0.020	-0.711	-1.074	-0.003
4	A	4	GLU	-1	-0.869	-0.906	5.923	-28.459	-28.459	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.002	0.012	9.124	2.794	2.794	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.835	0.892	11.531	24.687	24.687	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.734	-0.881	14.962	-14.211	-14.211	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.105	-0.037	18.587	0.117	0.117	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.088	-0.049	21.192	0.895	0.895	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.030	0.014	17.888	0.041	0.041	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.060	-0.024	17.273	-0.867	-0.867	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.010	-0.010	11.599	0.140	0.140	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.033	0.002	13.517	1.546	1.546	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.037	0.006	12.160	-1.980	-1.980	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.936	-0.981	12.804	-18.078	-18.078	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.005	0.005	14.374	0.290	0.290	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.846	-0.902	16.520	-15.915	-15.915	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.102	-0.075	18.477	1.180	1.180	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.102	0.060	19.089	-0.110	-0.110	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.046	-0.040	22.235	0.771	0.771	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.022	0.020	25.092	-0.288	-0.288	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.048	0.027	24.818	0.569	0.569	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.890	0.938	27.820	10.852	10.852	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.777	-0.866	29.647	-9.214	-9.214	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.000	0.005	26.606	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.933	0.983	30.067	8.956	8.956	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.051	0.021	26.499	-0.128	-0.128	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.965	0.960	30.689	9.568	9.568	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.036	0.029	31.513	0.272	0.272	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.002	-0.002	32.900	0.035	0.035	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.030	-0.006	35.512	0.151	0.151	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.007	0.005	31.848	0.169	0.169	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.013	-0.018	32.544	-0.299	-0.299	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.028	0.024	27.397	0.134	0.134	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.890	0.928	31.518	8.668	8.668	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.919	0.957	30.615	9.379	9.379	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.003	-0.002	30.121	0.314	0.314	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.054	-0.036	28.465	0.111	0.111	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.006	0.002	25.643	-0.230	-0.230	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.020	-0.009	21.940	0.240	0.240	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.980	0.985	22.582	10.731	10.731	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.001	0.003	20.555	0.422	0.422	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.064	-0.028	15.598	0.363	0.363	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.870	0.920	13.578	16.872	16.872	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.020	0.014	8.507	0.878	0.878	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.045	-0.031	10.582	0.856	0.856	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.907	-0.959	8.361	-27.300	-27.300	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.084	-0.042	8.802	-1.760	-1.760	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.908	-0.961	8.083	-34.546	-34.546	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.873	-0.935	10.473	-19.862	-19.862	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.918	-0.957	13.372	-16.337	-16.337	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.016	0.015	13.176	-1.298	-1.298	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.827	-0.900	15.257	-15.117	-15.117	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.035	0.003	17.160	-0.271	-0.271	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.804	0.893	20.122	14.200	14.200	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.014	-0.017	23.869	0.098	0.098	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.923	-0.961	27.255	-9.194	-9.194	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.997	1.005	30.826	9.048	9.048	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.043	-0.017	26.299	0.119	0.119	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.993	0.993	25.156	10.948	10.948	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.005	0.002	21.457	0.243	0.243	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.040	-0.019	21.877	0.306	0.306	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.076	0.034	16.575	-0.289	-0.289	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.085	-0.052	18.497	0.950	0.950	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.937	0.974	17.839	13.735	13.735	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.000	-0.022	15.464	0.988	0.988	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.795	-0.880	18.456	-14.480	-14.480	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.044	-0.041	20.539	0.631	0.631	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.035	-0.012	19.700	0.769	0.769	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.922	0.952	21.323	11.951	11.951	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.914	0.960	18.923	15.678	15.678	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.063	-0.023	21.534	0.725	0.725	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.035	0.014	23.554	-0.386	-0.386	0.000	0.000	0.000	0.000
74	A	74	SER	-1	-0.905	-0.928	23.005	-13.285	-13.285	0.000	0.000	0.000	0.000

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