FMO DATABASE

FMODB ID: 6682Z

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	OptAll
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	-243856.086565
FMO2-HF: Nuclear repulsion	219788.585915
FMO2-HF: Total energy	-24067.50065
FMO2-MP2: Total energy	-24135.46146

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.
-8.655	-6.109	1.549	-1.639	-2.455	0.004

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 : 0.118 / q_NPA : 0.039

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	0.065	0.032	3.864	-2.710	-1.287	-0.010	-0.619	-0.793	0.002
4	M	19	VAL	0	-0.008	-0.002	2.284	-1.348	-0.789	1.555	-0.830	-1.285	0.002
5	M	20	MET	0	0.049	0.013	3.525	-0.892	-0.328	0.004	-0.190	-0.377	0.000
6	M	21	GLU	-1	-0.826	-0.884	5.408	1.241	1.241	0.000	0.000	0.000	0.000
7	M	22	ARG	1	0.956	0.971	7.963	-1.510	-1.510	0.000	0.000	0.000	0.000
8	M	23	LEU	0	-0.024	-0.006	7.959	-0.217	-0.217	0.000	0.000	0.000	0.000
9	M	24	ARG	1	0.977	0.976	8.556	-0.874	-0.874	0.000	0.000	0.000	0.000
10	M	25	ARG	1	0.866	0.914	11.241	-1.206	-1.206	0.000	0.000	0.000	0.000
11	M	26	ARG	1	0.941	0.983	11.962	-0.614	-0.614	0.000	0.000	0.000	0.000
12	M	27	ILE	0	0.018	0.008	12.520	-0.076	-0.076	0.000	0.000	0.000	0.000
13	M	28	GLU	-1	-0.778	-0.858	15.482	0.267	0.267	0.000	0.000	0.000	0.000
14	M	29	LEU	0	-0.016	0.009	17.418	-0.041	-0.041	0.000	0.000	0.000	0.000
15	M	30	CYS	0	-0.041	-0.032	18.338	-0.041	-0.041	0.000	0.000	0.000	0.000
16	M	31	ARG	1	0.871	0.909	16.163	-0.295	-0.295	0.000	0.000	0.000	0.000
17	M	32	ARG	1	0.933	0.960	21.327	-0.247	-0.247	0.000	0.000	0.000	0.000
18	M	33	HIS	0	0.029	0.023	23.143	-0.012	-0.012	0.000	0.000	0.000	0.000
19	M	34	HIS	0	-0.011	-0.013	24.341	-0.009	-0.009	0.000	0.000	0.000	0.000
20	M	35	SER	0	0.027	0.014	25.505	-0.008	-0.008	0.000	0.000	0.000	0.000
21	M	36	THR	0	-0.058	-0.042	27.171	-0.007	-0.007	0.000	0.000	0.000	0.000
22	M	37	CYS	0	-0.074	-0.043	28.618	-0.010	-0.010	0.000	0.000	0.000	0.000
23	M	38	GLU	-1	-0.857	-0.914	29.100	0.086	0.086	0.000	0.000	0.000	0.000
24	M	39	ALA	0	0.028	0.011	31.369	-0.009	-0.009	0.000	0.000	0.000	0.000
25	M	40	ARG	1	0.925	0.961	33.287	-0.128	-0.128	0.000	0.000	0.000	0.000
26	M	41	TYR	0	0.002	0.005	34.620	-0.005	-0.005	0.000	0.000	0.000	0.000
27	M	42	GLU	-1	-0.820	-0.880	35.588	0.050	0.050	0.000	0.000	0.000	0.000
28	M	43	ALA	0	-0.021	-0.011	37.382	-0.005	-0.005	0.000	0.000	0.000	0.000
29	M	44	VAL	0	0.003	0.005	39.358	-0.003	-0.003	0.000	0.000	0.000	0.000
30	M	45	SER	0	-0.031	-0.047	39.740	-0.005	-0.005	0.000	0.000	0.000	0.000
31	M	46	PRO	0	-0.029	-0.014	42.209	-0.005	-0.005	0.000	0.000	0.000	0.000
32	M	47	GLU	-1	-0.936	-0.958	45.268	0.060	0.060	0.000	0.000	0.000	0.000
33	M	48	ARG	1	0.856	0.909	39.196	-0.062	-0.062	0.000	0.000	0.000	0.000
34	M	49	LEU	0	-0.029	-0.010	45.611	-0.004	-0.004	0.000	0.000	0.000	0.000
35	M	50	GLU	-1	-0.892	-0.936	47.302	0.032	0.032	0.000	0.000	0.000	0.000
36	M	51	LEU	0	0.085	0.045	49.732	-0.003	-0.003	0.000	0.000	0.000	0.000
37	M	52	GLU	-1	-0.877	-0.942	48.606	0.025	0.025	0.000	0.000	0.000	0.000
38	M	53	ARG	1	0.927	0.960	50.207	-0.026	-0.026	0.000	0.000	0.000	0.000
39	M	54	GLN	0	-0.067	-0.036	52.888	-0.003	-0.003	0.000	0.000	0.000	0.000
40	M	55	HIS	0	0.004	0.008	53.251	-0.002	-0.002	0.000	0.000	0.000	0.000
41	M	56	THR	0	-0.016	-0.024	53.022	-0.003	-0.003	0.000	0.000	0.000	0.000
42	M	57	PHE	0	-0.034	-0.013	55.662	-0.003	-0.003	0.000	0.000	0.000	0.000
43	M	58	ALA	0	0.026	0.021	58.563	-0.002	-0.002	0.000	0.000	0.000	0.000
44	M	59	LEU	0	-0.039	-0.022	56.457	-0.002	-0.002	0.000	0.000	0.000	0.000
45	M	60	HIS	0	0.003	0.001	59.045	-0.003	-0.003	0.000	0.000	0.000	0.000
46	M	61	GLN	0	0.025	0.012	60.908	-0.002	-0.002	0.000	0.000	0.000	0.000
47	M	62	ARG	1	0.991	0.992	62.544	-0.014	-0.014	0.000	0.000	0.000	0.000
48	M	63	CYS	0	-0.028	-0.014	62.499	-0.002	-0.002	0.000	0.000	0.000	0.000
49	M	64	ILE	0	0.011	0.008	63.659	-0.002	-0.002	0.000	0.000	0.000	0.000
50	M	65	GLN	0	-0.012	-0.011	66.734	0.000	0.000	0.000	0.000	0.000	0.000
51	M	66	ALA	0	-0.036	-0.018	67.270	-0.001	-0.001	0.000	0.000	0.000	0.000
52	M	67	LYS	1	0.921	0.961	66.688	0.001	0.001	0.000	0.000	0.000	0.000
53	M	68	ALA	0	0.025	0.011	69.568	-0.001	-0.001	0.000	0.000	0.000	0.000
54	M	69	LYS	1	0.939	0.983	72.491	-0.007	-0.007	0.000	0.000	0.000	0.000
55	M	70	ARG	1	0.919	0.970	72.052	0.002	0.002	0.000	0.000	0.000	0.000

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