FMO DATABASE

FMODB ID: G4LK1

Calculation Name: 2N5U-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2N5U

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DLG9

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	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-492118.723164
FMO2-HF: Nuclear repulsion	460410.26536
FMO2-HF: Total energy	-31708.457803
FMO2-MP2: Total energy	-31799.227527

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:-14:MET)

Summations of interaction energy for fragment #1(A:-14: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.
-30.969	-28.43	-0.03	-0.094	-2.415	-0.009

Interaction energy analysis for fragmet #1(A:-14:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.909

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	-12	SER	0	-0.005	0.006	3.803	6.188	8.687	-0.029	-0.082	-2.388	-0.009
4	A	-11	TRP	0	0.037	0.014	5.597	-0.435	-0.395	-0.001	-0.012	-0.027	0.000
5	A	-10	SER	0	-0.055	-0.019	6.653	2.521	2.521	0.000	0.000	0.000	0.000
6	A	-9	HIS	0	0.003	0.006	8.253	-2.499	-2.499	0.000	0.000	0.000	0.000
7	A	-8	PRO	0	0.005	-0.012	9.702	-2.079	-2.079	0.000	0.000	0.000	0.000
8	A	-7	GLN	0	-0.018	0.005	7.904	2.857	2.857	0.000	0.000	0.000	0.000
9	A	-6	PHE	0	0.013	0.003	11.193	-0.130	-0.130	0.000	0.000	0.000	0.000
10	A	-5	GLU	-1	-0.751	-0.861	14.823	-16.167	-16.167	0.000	0.000	0.000	0.000
11	A	-4	LYS	1	0.762	0.848	16.764	15.355	15.355	0.000	0.000	0.000	0.000
12	A	-3	ILE	0	-0.025	-0.031	16.114	0.579	0.579	0.000	0.000	0.000	0.000
13	A	-2	GLU	-1	-0.907	-0.942	17.591	-16.429	-16.429	0.000	0.000	0.000	0.000
14	A	-1	GLY	0	0.014	0.017	19.670	0.265	0.265	0.000	0.000	0.000	0.000
15	A	0	ARG	1	0.808	0.896	22.748	12.806	12.806	0.000	0.000	0.000	0.000
16	A	1	MET	0	0.013	0.015	20.513	0.584	0.584	0.000	0.000	0.000	0.000
17	A	2	ASP	-1	-0.834	-0.919	20.687	-15.144	-15.144	0.000	0.000	0.000	0.000
18	A	3	VAL	0	-0.047	-0.027	17.853	0.242	0.242	0.000	0.000	0.000	0.000
19	A	4	GLY	0	-0.015	-0.008	21.074	0.319	0.319	0.000	0.000	0.000	0.000
20	A	5	GLN	0	-0.033	-0.015	24.437	0.596	0.596	0.000	0.000	0.000	0.000
21	A	6	LYS	1	0.887	0.942	25.651	10.334	10.334	0.000	0.000	0.000	0.000
22	A	7	VAL	0	0.025	0.008	24.916	-0.082	-0.082	0.000	0.000	0.000	0.000
23	A	8	ARG	1	0.802	0.881	28.085	9.340	9.340	0.000	0.000	0.000	0.000
24	A	9	VAL	0	0.026	0.031	27.513	-0.142	-0.142	0.000	0.000	0.000	0.000
25	A	10	CYS	0	-0.045	-0.023	29.952	0.298	0.298	0.000	0.000	0.000	0.000
26	A	11	ARG	1	0.817	0.887	28.687	10.914	10.914	0.000	0.000	0.000	0.000
27	A	12	ILE	0	0.022	0.007	27.935	-0.329	-0.329	0.000	0.000	0.000	0.000
28	A	13	ARG	1	0.798	0.888	21.918	13.336	13.336	0.000	0.000	0.000	0.000
29	A	14	ASP	-1	-0.809	-0.880	24.893	-12.166	-12.166	0.000	0.000	0.000	0.000
30	A	15	ARG	1	0.842	0.900	24.289	12.437	12.437	0.000	0.000	0.000	0.000
31	A	16	VAL	0	0.037	0.029	28.265	-0.322	-0.322	0.000	0.000	0.000	0.000
32	A	17	ALA	0	0.002	-0.007	29.605	0.210	0.210	0.000	0.000	0.000	0.000
33	A	18	GLN	0	-0.003	-0.017	31.462	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	19	ASP	-1	-0.916	-0.941	28.338	-11.040	-11.040	0.000	0.000	0.000	0.000
35	A	20	ILE	0	0.036	-0.004	26.700	0.152	0.152	0.000	0.000	0.000	0.000
36	A	21	ILE	0	-0.013	-0.017	29.826	0.066	0.066	0.000	0.000	0.000	0.000
37	A	22	GLN	0	-0.063	-0.028	32.757	0.075	0.075	0.000	0.000	0.000	0.000
38	A	23	LYS	1	0.848	0.930	27.906	10.600	10.600	0.000	0.000	0.000	0.000
39	A	24	LEU	0	-0.018	0.009	31.108	-0.148	-0.148	0.000	0.000	0.000	0.000
40	A	25	GLY	0	-0.032	-0.011	32.864	0.294	0.294	0.000	0.000	0.000	0.000
41	A	26	GLN	0	-0.080	-0.063	31.864	0.097	0.097	0.000	0.000	0.000	0.000
42	A	27	VAL	0	-0.015	-0.025	31.149	-0.234	-0.234	0.000	0.000	0.000	0.000
43	A	28	GLY	0	0.032	0.016	27.656	0.083	0.083	0.000	0.000	0.000	0.000
44	A	29	GLN	0	-0.034	-0.019	25.066	0.600	0.600	0.000	0.000	0.000	0.000
45	A	30	ILE	0	0.002	0.019	20.271	-0.424	-0.424	0.000	0.000	0.000	0.000
46	A	31	THR	0	-0.021	-0.026	20.091	0.173	0.173	0.000	0.000	0.000	0.000
47	A	32	GLY	0	0.006	0.004	16.143	-0.791	-0.791	0.000	0.000	0.000	0.000
48	A	33	PHE	0	0.007	0.017	13.643	0.677	0.677	0.000	0.000	0.000	0.000
49	A	34	LYS	1	0.908	0.958	12.924	18.917	18.917	0.000	0.000	0.000	0.000
50	A	35	MET	0	0.012	0.018	9.031	0.752	0.752	0.000	0.000	0.000	0.000
51	A	36	THR	0	-0.059	-0.052	11.693	1.126	1.126	0.000	0.000	0.000	0.000
52	A	37	ASP	-1	-0.875	-0.944	13.792	-18.092	-18.092	0.000	0.000	0.000	0.000
53	A	38	GLY	0	0.003	0.011	14.819	0.663	0.663	0.000	0.000	0.000	0.000
54	A	39	SER	0	-0.065	-0.040	17.047	1.224	1.224	0.000	0.000	0.000	0.000
55	A	40	GLY	0	0.068	0.058	13.574	0.279	0.279	0.000	0.000	0.000	0.000
56	A	41	VAL	0	-0.016	0.002	13.534	-1.588	-1.588	0.000	0.000	0.000	0.000
57	A	42	GLY	0	0.030	0.017	15.449	1.298	1.298	0.000	0.000	0.000	0.000
58	A	43	VAL	0	-0.001	-0.011	16.676	-1.200	-1.200	0.000	0.000	0.000	0.000
59	A	44	ILE	0	-0.060	-0.033	14.829	0.459	0.459	0.000	0.000	0.000	0.000
60	A	45	VAL	0	0.029	0.017	19.158	0.131	0.131	0.000	0.000	0.000	0.000
61	A	46	THR	0	-0.017	-0.020	22.540	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	47	PHE	0	0.026	0.006	24.749	0.210	0.210	0.000	0.000	0.000	0.000
63	A	48	ASP	-1	-0.839	-0.905	28.460	-9.819	-9.819	0.000	0.000	0.000	0.000
64	A	49	ASP	-1	-0.817	-0.888	30.123	-9.834	-9.834	0.000	0.000	0.000	0.000
65	A	50	ARG	1	0.885	0.938	28.559	9.800	9.800	0.000	0.000	0.000	0.000
66	A	51	SER	0	0.007	0.013	26.218	-0.375	-0.375	0.000	0.000	0.000	0.000
67	A	52	SER	0	-0.040	-0.017	21.059	0.048	0.048	0.000	0.000	0.000	0.000
68	A	53	THR	0	0.005	0.004	22.058	-0.488	-0.488	0.000	0.000	0.000	0.000
69	A	54	TRP	0	-0.023	-0.030	18.903	-0.836	-0.836	0.000	0.000	0.000	0.000
70	A	55	PHE	0	0.040	0.035	20.952	0.500	0.500	0.000	0.000	0.000	0.000
71	A	56	PHE	0	-0.010	-0.023	18.111	-0.853	-0.853	0.000	0.000	0.000	0.000
72	A	57	GLU	-1	-0.855	-0.912	19.095	-14.221	-14.221	0.000	0.000	0.000	0.000
73	A	58	ASP	-1	-0.845	-0.903	21.620	-10.805	-10.805	0.000	0.000	0.000	0.000
74	A	59	GLU	-1	-0.818	-0.903	24.439	-12.102	-12.102	0.000	0.000	0.000	0.000
75	A	60	VAL	0	-0.015	-0.017	24.547	0.372	0.372	0.000	0.000	0.000	0.000
76	A	61	GLU	-1	-0.797	-0.843	27.393	-9.509	-9.509	0.000	0.000	0.000	0.000
77	A	62	VAL	0	0.001	-0.014	26.118	-0.196	-0.196	0.000	0.000	0.000	0.000
78	A	63	VAL	0	-0.069	-0.039	28.859	0.435	0.435	0.000	0.000	0.000	0.000
79	A	64	GLY	-1	-0.866	-0.924	30.345	-10.636	-10.636	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-14:MET)