FMO DATABASE

FMODB ID: MM7YZ

Calculation Name: 2F8X-M-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	57
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-246274.448755
FMO2-HF: Nuclear repulsion	222036.747625
FMO2-HF: Total energy	-24237.701129
FMO2-MP2: Total energy	-24306.252287

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:15:ACE )

Summations of interaction energy for fragment #1(M:15:ACE )

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.
2.084	3.291	-0.004	-0.549	-0.655	0

Interaction energy analysis for fragmet #1(M:15:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.005

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].
3	M	17	SER	0	0.069	0.033	3.852	0.708	1.704	-0.005	-0.501	-0.490
4	M	18	ALA	0	0.054	0.039	3.923	-0.095	0.044	0.001	-0.029	-0.112
5	M	19	VAL	0	0.019	0.030	4.721	0.007	0.079	0.000	-0.019	-0.053
6	M	20	MET	0	0.008	0.002	6.585	0.222	0.222	0.000	0.000	0.000
7	M	21	GLU	-1	-0.914	-0.948	8.218	0.255	0.255	0.000	0.000	0.000
8	M	22	ARG	1	0.974	0.974	9.268	0.226	0.226	0.000	0.000	0.000
9	M	23	LEU	0	-0.048	-0.018	10.805	0.045	0.045	0.000	0.000	0.000
10	M	24	ARG	1	0.928	0.953	12.334	0.271	0.271	0.000	0.000	0.000
11	M	25	ARG	1	0.953	0.980	11.333	0.040	0.040	0.000	0.000	0.000
12	M	26	ARG	1	0.960	0.990	15.043	0.232	0.232	0.000	0.000	0.000
13	M	27	ILE	0	0.016	-0.003	17.120	0.015	0.015	0.000	0.000	0.000
14	M	28	GLU	-1	-0.905	-0.943	18.585	-0.059	-0.059	0.000	0.000	0.000
15	M	29	LEU	0	0.018	0.021	19.917	0.012	0.012	0.000	0.000	0.000
16	M	30	CYS	0	-0.047	-0.031	21.309	0.005	0.005	0.000	0.000	0.000
17	M	31	ARG	1	0.979	0.978	21.214	0.130	0.130	0.000	0.000	0.000
18	M	32	ARG	1	0.977	0.995	24.318	0.040	0.040	0.000	0.000	0.000
19	M	33	HIS	0	0.018	0.003	25.900	0.008	0.008	0.000	0.000	0.000
20	M	34	HIS	0	0.019	0.018	27.521	0.002	0.002	0.000	0.000	0.000
21	M	35	SER	0	0.015	0.008	28.880	0.005	0.005	0.000	0.000	0.000
22	M	36	THR	0	-0.049	-0.025	30.118	0.006	0.006	0.000	0.000	0.000
23	M	37	CYS	0	-0.065	-0.044	31.488	0.004	0.004	0.000	0.000	0.000
24	M	38	GLU	-1	-0.909	-0.933	33.579	-0.048	-0.048	0.000	0.000	0.000
25	M	39	ALA	0	0.048	0.025	34.972	0.003	0.003	0.000	0.000	0.000
26	M	40	ARG	1	0.918	0.948	36.389	0.023	0.023	0.000	0.000	0.000
27	M	41	TYR	0	-0.018	-0.011	37.980	0.003	0.003	0.000	0.000	0.000
28	M	42	GLU	-1	-0.891	-0.969	39.243	-0.035	-0.035	0.000	0.000	0.000
29	M	43	ALA	0	-0.048	-0.013	40.832	0.002	0.002	0.000	0.000	0.000
30	M	44	VAL	0	0.022	0.006	42.757	0.002	0.002	0.000	0.000	0.000
31	M	45	SER	0	-0.057	-0.018	44.223	0.001	0.001	0.000	0.000	0.000
32	M	46	PRO	0	0.017	0.006	45.801	0.001	0.001	0.000	0.000	0.000
33	M	47	GLU	-1	-0.925	-0.950	48.495	-0.015	-0.015	0.000	0.000	0.000
34	M	48	ARG	1	0.937	0.973	43.091	0.028	0.028	0.000	0.000	0.000
35	M	49	LEU	0	-0.050	-0.030	49.505	0.000	0.000	0.000	0.000	0.000
36	M	50	GLU	-1	-0.950	-0.988	50.956	-0.015	-0.015	0.000	0.000	0.000
37	M	51	LEU	0	0.061	0.036	52.816	0.001	0.001	0.000	0.000	0.000
38	M	52	GLU	-1	-0.933	-0.967	52.377	-0.020	-0.020	0.000	0.000	0.000
39	M	53	ARG	1	0.926	0.955	54.463	0.020	0.020	0.000	0.000	0.000
40	M	54	GLN	0	0.016	0.027	56.825	0.001	0.001	0.000	0.000	0.000
41	M	55	HIS	0	0.040	0.017	57.414	0.001	0.001	0.000	0.000	0.000
42	M	56	THR	0	-0.031	-0.022	57.084	0.000	0.000	0.000	0.000	0.000
43	M	57	PHE	0	-0.037	-0.017	59.603	0.000	0.000	0.000	0.000	0.000
44	M	58	ALA	0	0.040	0.029	62.489	0.000	0.000	0.000	0.000	0.000
45	M	59	LEU	0	-0.012	-0.012	61.035	0.000	0.000	0.000	0.000	0.000
46	M	60	HIS	0	0.028	0.014	63.242	0.000	0.000	0.000	0.000	0.000
47	M	61	GLN	0	0.027	0.020	65.005	0.000	0.000	0.000	0.000	0.000
48	M	62	ARG	1	0.964	0.962	67.108	0.014	0.014	0.000	0.000	0.000
49	M	63	CYS	0	-0.095	-0.043	66.011	0.000	0.000	0.000	0.000	0.000
50	M	64	ILE	0	0.048	0.022	68.439	0.000	0.000	0.000	0.000	0.000
51	M	65	GLN	0	-0.023	-0.020	70.844	0.000	0.000	0.000	0.000	0.000
52	M	66	ALA	0	-0.047	-0.016	71.406	0.000	0.000	0.000	0.000	0.000
53	M	67	LYS	1	0.932	0.967	72.324	0.014	0.014	0.000	0.000	0.000
54	M	68	ALA	0	0.014	0.002	74.234	0.000	0.000	0.000	0.000	0.000
55	M	69	LYS	1	0.942	0.978	76.887	0.011	0.011	0.000	0.000	0.000
56	M	70	ARG	1	0.924	0.974	76.022	0.013	0.013	0.000	0.000	0.000
57	M	71	NME	0	0.024	0.025	79.196	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:15:ACE )