FMO DATABASE

FMODB ID: 228QR

Calculation Name: 2F8X-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F8X

Chain ID: M

ChEMBL ID:

UniProt ID: Q92585

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	55
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-243820.343963
FMO2-HF: Nuclear repulsion	219753.050118
FMO2-HF: Total energy	-24067.293845
FMO2-MP2: Total energy	-24135.264842

3D Structure

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(M:16:HIS)

Summations of interaction energy for fragment #1(M:16:HIS)

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.
-10.452	-7.879	5.352	-3.864	-4.062	0.009

Interaction energy analysis for fragmet #1(M:16:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.121 / q_NPA : 0.029

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	M	18	ALA	0	0.047	0.033	3.091	-4.149	-1.904	0.019	-1.057	-1.207	0.004
4	M	19	VAL	0	0.016	0.014	2.056	-1.116	-1.784	5.329	-2.418	-2.244	0.004
5	M	20	MET	0	0.009	0.003	3.568	-1.318	-0.436	0.005	-0.384	-0.503	0.001
6	M	21	GLU	-1	-0.833	-0.890	5.394	1.224	1.338	-0.001	-0.005	-0.108	0.000
7	M	22	ARG	1	0.967	0.976	7.320	-1.658	-1.658	0.000	0.000	0.000	0.000
8	M	23	LEU	0	-0.030	-0.013	7.994	-0.266	-0.266	0.000	0.000	0.000	0.000
9	M	24	ARG	1	0.940	0.960	8.749	-0.762	-0.762	0.000	0.000	0.000	0.000
10	M	25	ARG	1	0.876	0.913	10.588	-1.350	-1.350	0.000	0.000	0.000	0.000
11	M	26	ARG	1	0.952	0.988	11.530	-0.578	-0.578	0.000	0.000	0.000	0.000
12	M	27	ILE	0	0.027	0.011	13.480	-0.078	-0.078	0.000	0.000	0.000	0.000
13	M	28	GLU	-1	-0.809	-0.885	15.634	0.227	0.227	0.000	0.000	0.000	0.000
14	M	29	LEU	0	0.013	0.020	17.311	-0.037	-0.037	0.000	0.000	0.000	0.000
15	M	30	CYS	0	-0.051	-0.041	18.078	-0.041	-0.041	0.000	0.000	0.000	0.000
16	M	31	ARG	1	0.894	0.934	16.217	-0.233	-0.233	0.000	0.000	0.000	0.000
17	M	32	ARG	1	0.953	0.982	21.490	-0.237	-0.237	0.000	0.000	0.000	0.000
18	M	33	HIS	0	0.028	0.007	23.184	-0.006	-0.006	0.000	0.000	0.000	0.000
19	M	34	HIS	0	-0.026	-0.016	24.541	-0.008	-0.008	0.000	0.000	0.000	0.000
20	M	35	SER	0	0.010	0.007	25.834	-0.007	-0.007	0.000	0.000	0.000	0.000
21	M	36	THR	0	-0.062	-0.044	27.342	-0.006	-0.006	0.000	0.000	0.000	0.000
22	M	37	CYS	0	-0.050	-0.031	28.787	-0.009	-0.009	0.000	0.000	0.000	0.000
23	M	38	GLU	-1	-0.867	-0.904	29.962	0.050	0.050	0.000	0.000	0.000	0.000
24	M	39	ALA	0	0.048	0.026	31.975	-0.008	-0.008	0.000	0.000	0.000	0.000
25	M	40	ARG	1	0.914	0.950	33.563	-0.116	-0.116	0.000	0.000	0.000	0.000
26	M	41	TYR	0	0.000	-0.008	35.014	-0.004	-0.004	0.000	0.000	0.000	0.000
27	M	42	GLU	-1	-0.825	-0.909	36.149	0.031	0.031	0.000	0.000	0.000	0.000
28	M	43	ALA	0	-0.041	-0.011	37.856	-0.005	-0.005	0.000	0.000	0.000	0.000
29	M	44	VAL	0	0.021	0.003	39.818	-0.002	-0.002	0.000	0.000	0.000	0.000
30	M	45	SER	0	-0.024	-0.026	40.283	-0.005	-0.005	0.000	0.000	0.000	0.000
31	M	46	PRO	0	-0.036	-0.006	42.614	-0.004	-0.004	0.000	0.000	0.000	0.000
32	M	47	GLU	-1	-0.936	-0.953	45.486	0.052	0.052	0.000	0.000	0.000	0.000
33	M	48	ARG	1	0.886	0.934	39.570	-0.044	-0.044	0.000	0.000	0.000	0.000
34	M	49	LEU	0	-0.038	-0.026	46.007	-0.004	-0.004	0.000	0.000	0.000	0.000
35	M	50	GLU	-1	-0.943	-0.985	47.651	0.023	0.023	0.000	0.000	0.000	0.000
36	M	51	LEU	0	0.063	0.037	49.661	-0.002	-0.002	0.000	0.000	0.000	0.000
37	M	52	GLU	-1	-0.923	-0.960	49.116	0.014	0.014	0.000	0.000	0.000	0.000
38	M	53	ARG	1	0.953	0.964	50.949	-0.013	-0.013	0.000	0.000	0.000	0.000
39	M	54	GLN	0	-0.016	0.011	53.439	-0.002	-0.002	0.000	0.000	0.000	0.000
40	M	55	HIS	0	0.024	0.013	53.783	-0.001	-0.001	0.000	0.000	0.000	0.000
41	M	56	THR	0	-0.035	-0.024	53.669	-0.003	-0.003	0.000	0.000	0.000	0.000
42	M	57	PHE	0	-0.031	-0.013	56.165	-0.002	-0.002	0.000	0.000	0.000	0.000
43	M	58	ALA	0	0.038	0.029	59.071	-0.001	-0.001	0.000	0.000	0.000	0.000
44	M	59	LEU	0	-0.017	-0.012	57.202	-0.001	-0.001	0.000	0.000	0.000	0.000
45	M	60	HIS	0	0.023	0.012	59.585	-0.003	-0.003	0.000	0.000	0.000	0.000
46	M	61	GLN	0	0.025	0.015	61.453	-0.002	-0.002	0.000	0.000	0.000	0.000
47	M	62	ARG	1	0.965	0.970	63.447	-0.006	-0.006	0.000	0.000	0.000	0.000
48	M	63	CYS	0	-0.068	-0.039	62.715	-0.001	-0.001	0.000	0.000	0.000	0.000
49	M	64	ILE	0	0.010	0.006	64.429	-0.002	-0.002	0.000	0.000	0.000	0.000
50	M	65	GLN	0	-0.012	-0.011	67.218	0.000	0.000	0.000	0.000	0.000	0.000
51	M	66	ALA	0	-0.043	-0.017	67.799	0.000	0.000	0.000	0.000	0.000	0.000
52	M	67	LYS	1	0.931	0.964	67.764	0.009	0.009	0.000	0.000	0.000	0.000
53	M	68	ALA	0	0.006	0.005	70.556	-0.001	-0.001	0.000	0.000	0.000	0.000
54	M	69	LYS	1	0.942	0.985	73.293	-0.001	-0.001	0.000	0.000	0.000	0.000
55	M	70	ARG	1	0.967	1.000	72.260	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:16:HIS)