FMO DATABASE

FMODB ID: 66J6Z

Calculation Name: 1FI8-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FI8

Chain ID: C

ChEMBL ID:

UniProt ID: P23827

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-430205.127658
FMO2-HF: Nuclear repulsion	398754.901074
FMO2-HF: Total energy	-31450.226584
FMO2-MP2: Total energy	-31542.01681

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(C:6:PRO)

Summations of interaction energy for fragment #1(C:6:PRO)

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.
-1.288	2.968	0.119	-1.587	-2.787	-0.002

Interaction energy analysis for fragmet #1(C:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / 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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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	C	8	GLU	-1	-0.803	-0.903	3.139	-3.216	-0.254	0.039	-1.253	-1.748	-0.001
4	C	9	LYS	1	0.863	0.947	3.049	1.578	2.633	0.081	-0.301	-0.835	-0.001
5	C	10	ILE	0	-0.034	-0.007	4.524	0.346	0.585	-0.001	-0.033	-0.204	0.000
6	C	11	ALA	0	0.050	0.017	7.330	0.407	0.407	0.000	0.000	0.000	0.000
7	C	12	PRO	0	0.002	0.020	8.140	-0.169	-0.169	0.000	0.000	0.000	0.000
8	C	13	TYR	0	0.014	0.007	8.568	0.176	0.176	0.000	0.000	0.000	0.000
9	C	14	PRO	0	0.041	0.022	10.124	-0.003	-0.003	0.000	0.000	0.000	0.000
10	C	15	GLN	0	-0.007	-0.007	8.495	-0.031	-0.031	0.000	0.000	0.000	0.000
11	C	16	ALA	0	-0.019	-0.008	12.078	0.001	0.001	0.000	0.000	0.000	0.000
12	C	17	GLU	-1	-0.897	-0.947	14.424	-0.029	-0.029	0.000	0.000	0.000	0.000
13	C	18	LYS	1	0.975	0.969	17.981	-0.007	-0.007	0.000	0.000	0.000	0.000
14	C	19	GLY	0	-0.013	-0.006	19.759	-0.006	-0.006	0.000	0.000	0.000	0.000
15	C	20	MET	0	-0.029	0.012	17.548	0.009	0.009	0.000	0.000	0.000	0.000
16	C	21	LYS	1	0.915	0.946	13.952	-0.234	-0.234	0.000	0.000	0.000	0.000
17	C	22	ARG	1	0.860	0.919	6.417	0.159	0.159	0.000	0.000	0.000	0.000
18	C	23	GLN	0	-0.007	-0.003	10.458	0.097	0.097	0.000	0.000	0.000	0.000
19	C	24	VAL	0	0.026	0.005	6.899	-0.098	-0.098	0.000	0.000	0.000	0.000
20	C	25	ILE	0	0.011	0.010	9.854	0.143	0.143	0.000	0.000	0.000	0.000
21	C	26	GLN	0	-0.026	-0.011	5.924	-0.378	-0.378	0.000	0.000	0.000	0.000
22	C	27	LEU	0	0.026	0.014	10.680	0.061	0.061	0.000	0.000	0.000	0.000
23	C	28	THR	0	-0.033	-0.020	13.071	0.004	0.004	0.000	0.000	0.000	0.000
24	C	29	PRO	0	0.027	0.009	13.514	-0.020	-0.020	0.000	0.000	0.000	0.000
25	C	30	GLN	0	-0.075	-0.033	16.485	0.010	0.010	0.000	0.000	0.000	0.000
26	C	31	GLU	-1	-0.961	-0.968	20.294	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	32	ASP	-1	-0.800	-0.888	23.190	-0.014	-0.014	0.000	0.000	0.000	0.000
28	C	33	GLU	-1	-0.865	-0.947	18.069	0.011	0.011	0.000	0.000	0.000	0.000
29	C	34	SER	0	-0.112	-0.063	22.525	0.001	0.001	0.000	0.000	0.000	0.000
30	C	35	THR	0	-0.096	-0.046	25.448	0.005	0.005	0.000	0.000	0.000	0.000
31	C	36	LEU	0	-0.004	0.006	21.805	0.012	0.012	0.000	0.000	0.000	0.000
32	C	37	LYS	1	0.916	0.946	22.971	-0.025	-0.025	0.000	0.000	0.000	0.000
33	C	38	VAL	0	0.011	0.003	18.279	0.015	0.015	0.000	0.000	0.000	0.000
34	C	39	GLU	-1	-0.932	-0.953	21.544	0.073	0.073	0.000	0.000	0.000	0.000
35	C	40	LEU	0	-0.049	-0.026	18.025	0.023	0.023	0.000	0.000	0.000	0.000
36	C	41	LEU	0	0.014	0.007	20.800	-0.011	-0.011	0.000	0.000	0.000	0.000
37	C	42	ILE	0	-0.025	-0.013	19.932	0.021	0.021	0.000	0.000	0.000	0.000
38	C	43	GLY	0	0.022	-0.004	22.143	-0.016	-0.016	0.000	0.000	0.000	0.000
39	C	44	GLN	0	-0.056	-0.033	22.721	0.009	0.009	0.000	0.000	0.000	0.000
40	C	45	THR	0	0.000	-0.001	24.401	-0.008	-0.008	0.000	0.000	0.000	0.000
41	C	46	LEU	0	-0.007	-0.004	26.319	0.000	0.000	0.000	0.000	0.000	0.000
42	C	47	GLU	-1	-0.944	-0.951	29.768	0.097	0.097	0.000	0.000	0.000	0.000
43	C	48	VAL	0	-0.042	-0.031	32.964	-0.005	-0.005	0.000	0.000	0.000	0.000
44	C	49	ASP	-1	-0.833	-0.919	35.524	0.061	0.061	0.000	0.000	0.000	0.000
45	C	50	CYS	0	-0.074	-0.031	37.737	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	51	ASN	0	0.094	0.004	36.183	-0.006	-0.006	0.000	0.000	0.000	0.000
47	C	52	LEU	0	-0.055	0.021	35.314	0.003	0.003	0.000	0.000	0.000	0.000
48	C	53	HIS	1	0.820	0.897	33.924	-0.064	-0.064	0.000	0.000	0.000	0.000
49	C	54	ARG	1	0.980	0.997	29.347	-0.062	-0.062	0.000	0.000	0.000	0.000
50	C	55	LEU	0	-0.005	0.012	25.908	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	56	GLY	0	0.055	0.029	29.952	-0.004	-0.004	0.000	0.000	0.000	0.000
52	C	57	GLY	0	0.012	0.002	27.278	0.007	0.007	0.000	0.000	0.000	0.000
53	C	58	LYS	1	0.796	0.881	26.936	0.002	0.002	0.000	0.000	0.000	0.000
54	C	59	LEU	0	-0.009	0.003	20.104	0.002	0.002	0.000	0.000	0.000	0.000
55	C	60	GLU	-1	-0.771	-0.852	22.686	-0.015	-0.015	0.000	0.000	0.000	0.000
56	C	61	ASN	0	-0.033	-0.047	20.376	0.004	0.004	0.000	0.000	0.000	0.000
57	C	62	LYS	1	0.905	0.961	19.012	0.058	0.058	0.000	0.000	0.000	0.000
58	C	63	THR	0	0.052	0.006	18.703	0.000	0.000	0.000	0.000	0.000	0.000
59	C	64	LEU	0	-0.097	-0.049	12.809	0.016	0.016	0.000	0.000	0.000	0.000
60	C	65	GLU	-1	-0.852	-0.937	16.978	-0.204	-0.204	0.000	0.000	0.000	0.000
61	C	66	GLY	0	-0.030	-0.014	17.899	-0.035	-0.035	0.000	0.000	0.000	0.000
62	C	67	TRP	0	-0.057	-0.041	11.488	-0.064	-0.064	0.000	0.000	0.000	0.000
63	C	68	GLY	0	-0.006	0.015	17.015	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	69	TYR	0	-0.038	-0.015	11.188	0.036	0.036	0.000	0.000	0.000	0.000
65	C	70	ASP	-1	-0.767	-0.854	16.025	-0.116	-0.116	0.000	0.000	0.000	0.000
66	C	71	TYR	0	-0.058	-0.042	14.201	-0.012	-0.012	0.000	0.000	0.000	0.000
67	C	72	TYR	0	0.035	0.019	15.874	0.010	0.010	0.000	0.000	0.000	0.000
68	C	73	VAL	0	-0.046	-0.026	16.975	0.012	0.012	0.000	0.000	0.000	0.000
69	C	74	PHE	0	0.011	0.010	19.419	-0.002	-0.002	0.000	0.000	0.000	0.000
70	C	75	ASP	-1	-0.805	-0.898	21.666	0.020	0.020	0.000	0.000	0.000	0.000
71	C	76	LYS	1	0.762	0.841	24.294	-0.002	-0.002	0.000	0.000	0.000	0.000
72	C	77	VAL	0	-0.002	0.015	25.231	0.000	0.000	0.000	0.000	0.000	0.000
73	C	78	SER	0	-0.012	-0.008	28.338	-0.002	-0.002	0.000	0.000	0.000	0.000
74	C	79	SER	0	-0.003	-0.004	31.414	0.006	0.006	0.000	0.000	0.000	0.000
75	C	80	PRO	0	-0.022	-0.009	32.125	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	81	ILE	0	-0.005	-0.002	33.527	-0.003	-0.003	0.000	0.000	0.000	0.000
77	C	82	GLU	-1	-0.872	-0.944	36.074	0.057	0.057	0.000	0.000	0.000	0.000
78	C	83	PRO	0	-0.050	-0.010	38.771	-0.003	-0.003	0.000	0.000	0.000	0.000
79	C	84	ASP	-1	-0.964	-0.980	41.842	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:PRO)