FMO DATABASE

FMODB ID: 7G57K

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	OptH
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	-243668.850079
FMO2-HF: Nuclear repulsion	219602.095113
FMO2-HF: Total energy	-24066.754966
FMO2-MP2: Total energy	-24134.761035

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.
-10.056	-9.881	8.168	-3.784	-4.559	0.015

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 : 0.127 / q_NPA : 0.024

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	0.058	0.038	3.219	-4.242	-1.956	0.015	-1.085	-1.216	0.004
4	M	19	VAL	0	0.010	0.023	1.959	0.054	-3.114	8.148	-2.244	-2.736	0.010
5	M	20	MET	0	0.006	0.001	3.585	-1.563	-0.506	0.005	-0.455	-0.607	0.001
6	M	21	GLU	-1	-0.913	-0.948	5.419	1.357	1.357	0.000	0.000	0.000	0.000
7	M	22	ARG	1	0.972	0.973	7.350	-1.833	-1.833	0.000	0.000	0.000	0.000
8	M	23	LEU	0	-0.050	-0.019	8.019	-0.322	-0.322	0.000	0.000	0.000	0.000
9	M	24	ARG	1	0.930	0.953	8.949	-0.908	-0.908	0.000	0.000	0.000	0.000
10	M	25	ARG	1	0.953	0.980	10.501	-1.472	-1.472	0.000	0.000	0.000	0.000
11	M	26	ARG	1	0.960	0.990	11.851	-0.660	-0.660	0.000	0.000	0.000	0.000
12	M	27	ILE	0	0.016	-0.003	14.041	-0.095	-0.095	0.000	0.000	0.000	0.000
13	M	28	GLU	-1	-0.904	-0.944	15.661	0.291	0.291	0.000	0.000	0.000	0.000
14	M	29	LEU	0	0.016	0.019	17.336	-0.044	-0.044	0.000	0.000	0.000	0.000
15	M	30	CYS	0	-0.047	-0.030	18.435	-0.051	-0.051	0.000	0.000	0.000	0.000
16	M	31	ARG	1	0.982	0.979	16.941	-0.202	-0.202	0.000	0.000	0.000	0.000
17	M	32	ARG	1	0.977	0.996	21.516	-0.269	-0.269	0.000	0.000	0.000	0.000
18	M	33	HIS	0	0.018	0.003	23.209	-0.009	-0.009	0.000	0.000	0.000	0.000
19	M	34	HIS	0	0.020	0.018	24.564	-0.009	-0.009	0.000	0.000	0.000	0.000
20	M	35	SER	0	0.013	0.008	25.859	-0.008	-0.008	0.000	0.000	0.000	0.000
21	M	36	THR	0	-0.047	-0.025	27.598	-0.008	-0.008	0.000	0.000	0.000	0.000
22	M	37	CYS	0	-0.068	-0.044	28.749	-0.010	-0.010	0.000	0.000	0.000	0.000
23	M	38	GLU	-1	-0.905	-0.932	30.487	0.054	0.054	0.000	0.000	0.000	0.000
24	M	39	ALA	0	0.046	0.024	31.997	-0.009	-0.009	0.000	0.000	0.000	0.000
25	M	40	ARG	1	0.914	0.946	33.586	-0.129	-0.129	0.000	0.000	0.000	0.000
26	M	41	TYR	0	-0.016	-0.010	35.038	-0.005	-0.005	0.000	0.000	0.000	0.000
27	M	42	GLU	-1	-0.891	-0.968	35.798	0.039	0.039	0.000	0.000	0.000	0.000
28	M	43	ALA	0	-0.048	-0.013	37.879	-0.005	-0.005	0.000	0.000	0.000	0.000
29	M	44	VAL	0	0.020	0.006	39.841	-0.003	-0.003	0.000	0.000	0.000	0.000
30	M	45	SER	0	-0.055	-0.017	41.145	-0.006	-0.006	0.000	0.000	0.000	0.000
31	M	46	PRO	0	0.018	0.005	42.637	-0.004	-0.004	0.000	0.000	0.000	0.000
32	M	47	GLU	-1	-0.925	-0.950	45.508	0.058	0.058	0.000	0.000	0.000	0.000
33	M	48	ARG	1	0.936	0.973	39.990	-0.048	-0.048	0.000	0.000	0.000	0.000
34	M	49	LEU	0	-0.049	-0.030	46.169	-0.004	-0.004	0.000	0.000	0.000	0.000
35	M	50	GLU	-1	-0.953	-0.989	47.672	0.025	0.025	0.000	0.000	0.000	0.000
36	M	51	LEU	0	0.062	0.037	49.838	-0.002	-0.002	0.000	0.000	0.000	0.000
37	M	52	GLU	-1	-0.934	-0.967	49.113	0.020	0.020	0.000	0.000	0.000	0.000
38	M	53	ARG	1	0.928	0.956	51.134	-0.015	-0.015	0.000	0.000	0.000	0.000
39	M	54	GLN	0	0.015	0.026	53.459	-0.003	-0.003	0.000	0.000	0.000	0.000
40	M	55	HIS	0	0.039	0.017	54.174	-0.001	-0.001	0.000	0.000	0.000	0.000
41	M	56	THR	0	-0.030	-0.022	53.659	-0.003	-0.003	0.000	0.000	0.000	0.000
42	M	57	PHE	0	-0.038	-0.017	56.184	-0.003	-0.003	0.000	0.000	0.000	0.000
43	M	58	ALA	0	0.038	0.028	59.090	-0.002	-0.002	0.000	0.000	0.000	0.000
44	M	59	LEU	0	-0.008	-0.010	57.591	-0.002	-0.002	0.000	0.000	0.000	0.000
45	M	60	HIS	0	0.028	0.014	59.670	-0.003	-0.003	0.000	0.000	0.000	0.000
46	M	61	GLN	0	0.027	0.019	61.470	-0.003	-0.003	0.000	0.000	0.000	0.000
47	M	62	ARG	1	0.961	0.961	63.731	-0.009	-0.009	0.000	0.000	0.000	0.000
48	M	63	CYS	0	-0.095	-0.043	62.010	-0.001	-0.001	0.000	0.000	0.000	0.000
49	M	64	ILE	0	0.051	0.023	64.701	-0.002	-0.002	0.000	0.000	0.000	0.000
50	M	65	GLN	0	-0.025	-0.020	67.115	0.000	0.000	0.000	0.000	0.000	0.000
51	M	66	ALA	0	-0.049	-0.017	67.556	0.000	0.000	0.000	0.000	0.000	0.000
52	M	67	LYS	1	0.925	0.963	68.210	0.008	0.008	0.000	0.000	0.000	0.000
53	M	68	ALA	0	0.011	0.006	70.193	-0.001	-0.001	0.000	0.000	0.000	0.000
54	M	69	LYS	1	0.943	0.985	73.071	-0.003	-0.003	0.000	0.000	0.000	0.000
55	M	70	ARG	1	0.965	0.997	71.457	0.009	0.009	0.000	0.000	0.000	0.000

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