FMO DATABASE

FMODB ID: G6831

Calculation Name: 1JFI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JFI

Chain ID: A

ChEMBL ID:

UniProt ID: Q14919

Base Structure: X-ray

Registration Date: 2023-06-22

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	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-331571.452111
FMO2-HF: Nuclear repulsion	305416.646579
FMO2-HF: Total energy	-26154.805532
FMO2-MP2: Total energy	-26229.266774

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:10:ALA)

Summations of interaction energy for fragment #1(A:10:ALA)

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.
-10.314	-12.317	14.255	-6.387	-5.865	-0.038

Interaction energy analysis for fragmet #1(A:10:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.006

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	12	PHE	0	0.055	0.015	3.209	-1.387	1.549	0.169	-1.464	-1.641	0.003
4	A	13	PRO	0	0.013	-0.007	5.855	0.203	0.203	0.000	0.000	0.000	0.000
5	A	14	PRO	0	0.062	0.030	9.219	0.086	0.086	0.000	0.000	0.000	0.000
6	A	15	ALA	0	0.017	0.009	12.120	0.067	0.067	0.000	0.000	0.000	0.000
7	A	16	ARG	1	0.912	0.961	11.044	0.394	0.394	0.000	0.000	0.000	0.000
8	A	17	ILE	0	0.041	0.026	8.954	0.063	0.063	0.000	0.000	0.000	0.000
9	A	18	LYS	1	0.919	0.957	13.039	0.404	0.404	0.000	0.000	0.000	0.000
10	A	19	LYS	1	0.932	0.964	16.197	0.325	0.325	0.000	0.000	0.000	0.000
11	A	20	ILE	0	0.007	0.016	12.543	0.026	0.026	0.000	0.000	0.000	0.000
12	A	21	MET	0	-0.049	-0.027	15.933	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	22	GLN	0	-0.060	-0.038	18.253	0.010	0.010	0.000	0.000	0.000	0.000
14	A	23	THR	0	-0.046	-0.026	19.643	0.025	0.025	0.000	0.000	0.000	0.000
15	A	24	ASP	-1	-0.892	-0.940	21.635	-0.211	-0.211	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.905	-0.961	23.747	-0.172	-0.172	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.928	-0.947	26.508	-0.164	-0.164	0.000	0.000	0.000	0.000
18	A	27	ILE	0	-0.112	-0.035	21.213	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.063	0.027	24.619	0.001	0.001	0.000	0.000	0.000	0.000
20	A	29	LYS	1	0.889	0.932	24.639	0.160	0.160	0.000	0.000	0.000	0.000
21	A	30	VAL	0	0.090	0.048	19.917	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.022	0.006	21.577	0.000	0.000	0.000	0.000	0.000	0.000
23	A	32	ALA	0	0.033	-0.001	18.920	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	33	ALA	0	0.034	0.015	16.590	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	34	VAL	0	0.034	0.023	15.523	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	35	PRO	0	0.042	0.004	14.070	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	36	VAL	0	-0.030	-0.011	11.282	-0.195	-0.195	0.000	0.000	0.000	0.000
28	A	37	ILE	0	0.020	0.013	10.480	-0.288	-0.288	0.000	0.000	0.000	0.000
29	A	38	ILE	0	0.038	0.021	11.233	-0.152	-0.152	0.000	0.000	0.000	0.000
30	A	39	SER	0	0.009	0.005	6.345	-0.151	-0.151	0.000	0.000	0.000	0.000
31	A	40	ARG	1	0.860	0.919	4.549	2.028	2.023	-0.001	-0.007	0.013	0.000
32	A	41	ALA	0	0.036	0.016	7.603	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.001	0.002	6.413	0.146	0.146	0.000	0.000	0.000	0.000
34	A	43	GLU	-1	-0.833	-0.893	1.880	-12.638	-17.700	14.088	-4.910	-4.116	-0.041
35	A	44	LEU	0	0.012	0.003	4.551	0.726	0.854	-0.001	-0.006	-0.121	0.000
36	A	45	PHE	0	-0.011	0.004	7.370	0.404	0.404	0.000	0.000	0.000	0.000
37	A	46	LEU	0	0.011	-0.005	5.136	0.318	0.318	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.854	-0.904	5.607	0.252	0.252	0.000	0.000	0.000	0.000
39	A	48	SER	0	-0.023	-0.015	7.111	0.280	0.280	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.006	0.008	10.448	0.119	0.119	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.001	-0.008	7.224	0.093	0.093	0.000	0.000	0.000	0.000
42	A	51	LYS	1	0.863	0.919	9.450	-0.285	-0.285	0.000	0.000	0.000	0.000
43	A	52	LYS	1	0.901	0.948	12.556	0.009	0.009	0.000	0.000	0.000	0.000
44	A	53	ALA	0	0.072	0.021	14.159	0.012	0.012	0.000	0.000	0.000	0.000
45	A	54	CYS	0	-0.022	-0.013	14.154	0.024	0.024	0.000	0.000	0.000	0.000
46	A	55	GLN	0	0.054	0.048	16.104	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	56	VAL	0	0.028	0.024	18.753	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	57	THR	0	-0.104	-0.078	17.721	0.007	0.007	0.000	0.000	0.000	0.000
49	A	58	GLN	0	0.004	-0.016	18.683	0.002	0.002	0.000	0.000	0.000	0.000
50	A	59	SER	0	-0.042	0.002	22.193	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	60	ARG	1	0.880	0.927	23.503	-0.085	-0.085	0.000	0.000	0.000	0.000
52	A	61	ASN	0	0.047	0.029	26.054	0.021	0.021	0.000	0.000	0.000	0.000
53	A	62	ALA	0	0.058	0.030	22.164	0.003	0.003	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.849	0.930	22.389	-0.168	-0.168	0.000	0.000	0.000	0.000
55	A	64	THR	0	-0.013	-0.021	18.209	0.025	0.025	0.000	0.000	0.000	0.000
56	A	65	MET	0	0.004	0.024	12.332	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	66	THR	0	0.013	-0.020	17.541	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	67	THR	0	0.054	0.013	17.761	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.007	-0.005	18.779	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	69	HIS	0	0.064	0.061	18.010	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	70	LEU	0	0.050	0.014	12.440	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	71	LYS	1	0.928	0.956	16.552	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	72	GLN	0	-0.012	0.001	19.409	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	73	CYS	0	-0.069	-0.014	16.284	0.012	0.012	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.044	-0.020	15.236	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.909	-0.930	18.997	-0.036	-0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ALA)