FMO DATABASE

FMODB ID: 98822

Calculation Name: 5FGM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FGM

Chain ID: A

ChEMBL ID:

UniProt ID: Q7AKG9

Base Structure: X-ray

Registration Date: 2023-09-21

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	65
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-371041.293919
FMO2-HF: Nuclear repulsion	344948.316078
FMO2-HF: Total energy	-26092.977841
FMO2-MP2: Total energy	-26168.181126

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(A:143:LEU)

Summations of interaction energy for fragment #1(A:143:LEU)

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.
-3.884	-3.147	4.264	-1.689	-3.314	0.005

Interaction energy analysis for fragmet #1(A:143:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.004

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

Sort

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	145	ASP	-1	-0.742	-0.867	3.565	-5.757	-3.492	-0.008	-1.270	-0.988	0.005
4	A	146	SER	0	-0.126	-0.070	5.418	0.000	0.000	0.000	0.000	0.000	0.000
5	A	147	ASP	-1	-0.898	-0.960	6.910	-0.814	-0.814	0.000	0.000	0.000	0.000
6	A	148	VAL	0	-0.003	-0.013	4.034	0.263	0.447	-0.001	-0.017	-0.167	0.000
7	A	149	LYS	1	0.925	0.949	6.679	1.013	1.013	0.000	0.000	0.000	0.000
8	A	150	GLN	0	0.033	0.011	9.461	0.185	0.185	0.000	0.000	0.000	0.000
9	A	151	ALA	0	0.065	0.047	7.039	0.111	0.111	0.000	0.000	0.000	0.000
10	A	152	LEU	0	-0.011	-0.019	7.178	0.100	0.100	0.000	0.000	0.000	0.000
11	A	153	GLN	0	-0.048	-0.017	9.843	0.056	0.056	0.000	0.000	0.000	0.000
12	A	154	ALA	0	0.023	0.015	11.737	0.002	0.002	0.000	0.000	0.000	0.000
13	A	155	ILE	0	-0.100	-0.034	8.993	0.043	0.043	0.000	0.000	0.000	0.000
14	A	156	PRO	0	0.002	-0.003	13.210	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	157	GLU	-1	-0.888	-0.953	15.358	0.131	0.131	0.000	0.000	0.000	0.000
16	A	158	GLU	-1	-0.913	-0.964	15.981	0.225	0.225	0.000	0.000	0.000	0.000
17	A	159	PHE	0	-0.023	-0.035	13.331	0.029	0.029	0.000	0.000	0.000	0.000
18	A	160	ARG	1	0.920	0.989	11.417	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	161	ILE	0	0.051	0.019	11.448	0.047	0.047	0.000	0.000	0.000	0.000
20	A	162	ALA	0	0.005	0.007	13.303	0.015	0.015	0.000	0.000	0.000	0.000
21	A	163	VAL	0	-0.001	-0.020	7.218	0.049	0.049	0.000	0.000	0.000	0.000
22	A	164	TYR	0	-0.028	0.001	8.640	0.082	0.082	0.000	0.000	0.000	0.000
23	A	165	LEU	0	0.012	0.000	9.783	0.030	0.030	0.000	0.000	0.000	0.000
24	A	166	ALA	0	-0.014	-0.013	10.035	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	167	ASP	-1	-0.825	-0.896	5.259	1.731	1.731	0.000	0.000	0.000	0.000
26	A	168	VAL	0	-0.098	-0.044	5.969	0.210	0.210	0.000	0.000	0.000	0.000
27	A	169	GLU	-1	-0.943	-0.985	7.911	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	170	GLY	0	-0.021	0.020	10.474	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	171	PHE	0	0.003	0.007	11.682	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	172	ALA	0	-0.016	-0.002	13.643	0.087	0.087	0.000	0.000	0.000	0.000
31	A	173	TYR	0	0.030	-0.013	12.122	0.004	0.004	0.000	0.000	0.000	0.000
32	A	174	LYS	1	0.954	0.963	16.757	-0.265	-0.265	0.000	0.000	0.000	0.000
33	A	175	GLU	-1	-0.811	-0.907	18.283	0.248	0.248	0.000	0.000	0.000	0.000
34	A	176	ILE	0	-0.029	-0.009	13.738	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	177	ALA	0	-0.053	-0.037	18.090	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	178	ASP	-1	-0.888	-0.931	21.001	0.162	0.162	0.000	0.000	0.000	0.000
37	A	179	ILE	0	-0.056	-0.023	18.169	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	180	MET	0	-0.082	-0.037	16.369	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	181	GLY	0	0.044	0.047	21.298	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	182	THR	0	-0.086	-0.044	21.486	0.003	0.003	0.000	0.000	0.000	0.000
41	A	183	PRO	0	0.053	0.012	23.166	0.011	0.011	0.000	0.000	0.000	0.000
42	A	184	ILE	0	0.142	0.067	19.342	0.016	0.016	0.000	0.000	0.000	0.000
43	A	185	GLY	0	-0.003	-0.002	19.663	0.033	0.033	0.000	0.000	0.000	0.000
44	A	186	THR	0	-0.086	-0.068	20.491	0.007	0.007	0.000	0.000	0.000	0.000
45	A	187	VAL	0	0.044	0.032	16.084	0.019	0.019	0.000	0.000	0.000	0.000
46	A	188	MET	0	0.008	0.015	15.571	0.045	0.045	0.000	0.000	0.000	0.000
47	A	189	SER	0	-0.053	-0.018	15.345	0.057	0.057	0.000	0.000	0.000	0.000
48	A	190	ARG	1	0.951	0.956	15.871	-0.252	-0.252	0.000	0.000	0.000	0.000
49	A	191	LEU	0	0.063	0.048	10.377	0.033	0.033	0.000	0.000	0.000	0.000
50	A	192	HIS	0	-0.041	-0.004	11.038	0.166	0.166	0.000	0.000	0.000	0.000
51	A	193	ARG	1	0.914	0.949	12.146	-0.286	-0.286	0.000	0.000	0.000	0.000
52	A	194	GLY	0	0.038	0.020	11.505	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	195	ARG	1	0.844	0.888	6.910	-1.278	-1.278	0.000	0.000	0.000	0.000
54	A	196	ARG	1	0.895	0.954	7.778	-0.355	-0.355	0.000	0.000	0.000	0.000
55	A	197	GLN	0	0.043	0.008	9.832	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	198	LEU	0	0.056	0.032	3.947	-0.202	-0.039	0.000	-0.016	-0.147	0.000
57	A	199	ARG	1	0.917	0.961	5.691	-1.084	-1.084	0.000	0.000	0.000	0.000
58	A	200	GLY	0	0.021	0.011	6.653	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	201	MET	0	0.008	0.015	7.080	-0.089	-0.089	0.000	0.000	0.000	0.000
60	A	202	LEU	0	-0.087	-0.058	2.191	0.846	-1.029	4.273	-0.386	-2.012	0.000
61	A	203	GLU	-1	-0.973	-0.974	6.027	0.474	0.474	0.000	0.000	0.000	0.000
62	A	204	ASP	-1	-0.861	-0.931	8.738	0.097	0.097	0.000	0.000	0.000	0.000
63	A	205	TYR	0	-0.089	-0.032	7.484	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	206	ALA	0	-0.025	-0.020	8.604	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	207	ARG	1	0.920	0.984	10.495	0.485	0.485	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:143:LEU)