FMO DATABASE

FMODB ID: 9G5G2

Calculation Name: 1FI8-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FI8

Chain ID: D

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	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	48
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-183565.057806
FMO2-HF: Nuclear repulsion	164406.310714
FMO2-HF: Total energy	-19158.747092
FMO2-MP2: Total energy	-19215.06809

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(D:95:LYS)

Summations of interaction energy for fragment #1(D:95:LYS)

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.
11.305	14.402	0.176	-1.04	-2.232	-0.004

Interaction energy analysis for fragmet #1(D:95:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.987 / q_NPA : 0.978

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	D	97	VAL	0	-0.025	-0.012	3.140	-9.208	-6.310	0.176	-1.003	-2.070	-0.004
4	D	98	THR	0	0.002	0.009	4.220	5.099	5.298	0.000	-0.037	-0.162	0.000
5	D	99	ALA	0	0.058	0.029	7.190	-1.932	-1.932	0.000	0.000	0.000	0.000
6	D	100	TYR	0	-0.018	-0.018	9.963	0.444	0.444	0.000	0.000	0.000	0.000
7	D	101	LEU	0	0.024	0.010	11.877	1.248	1.248	0.000	0.000	0.000	0.000
8	D	102	GLY	0	-0.005	0.013	14.951	1.195	1.195	0.000	0.000	0.000	0.000
9	D	103	ASP	-1	-0.866	-0.947	16.982	-15.157	-15.157	0.000	0.000	0.000	0.000
10	D	104	ALA	0	-0.041	-0.018	19.614	0.347	0.347	0.000	0.000	0.000	0.000
11	D	105	GLY	0	-0.016	-0.011	16.425	0.023	0.023	0.000	0.000	0.000	0.000
12	D	106	MET	0	-0.070	-0.022	17.434	-0.593	-0.593	0.000	0.000	0.000	0.000
13	D	107	LEU	0	0.022	0.016	19.569	0.838	0.838	0.000	0.000	0.000	0.000
14	D	108	ARG	1	0.962	0.978	22.511	10.134	10.134	0.000	0.000	0.000	0.000
15	D	109	TYR	0	0.032	0.014	23.560	0.095	0.095	0.000	0.000	0.000	0.000
16	D	110	ASN	0	-0.024	-0.034	26.053	0.656	0.656	0.000	0.000	0.000	0.000
17	D	111	SER	0	0.031	0.013	28.156	-0.006	-0.006	0.000	0.000	0.000	0.000
18	D	112	LYS	1	0.929	0.965	29.124	9.080	9.080	0.000	0.000	0.000	0.000
19	D	113	LEU	0	-0.009	0.002	29.708	0.282	0.282	0.000	0.000	0.000	0.000
20	D	114	PRO	0	0.006	0.022	26.348	-0.281	-0.281	0.000	0.000	0.000	0.000
21	D	115	ILE	0	0.007	0.002	21.210	0.099	0.099	0.000	0.000	0.000	0.000
22	D	116	VAL	0	-0.016	-0.010	22.889	-0.216	-0.216	0.000	0.000	0.000	0.000
23	D	117	VAL	0	-0.016	-0.015	17.797	-0.052	-0.052	0.000	0.000	0.000	0.000
24	D	118	TYR	0	0.010	0.013	20.466	0.075	0.075	0.000	0.000	0.000	0.000
25	D	119	THR	0	-0.044	-0.029	15.579	-0.076	-0.076	0.000	0.000	0.000	0.000
26	D	120	PRO	0	0.002	-0.006	16.003	0.500	0.500	0.000	0.000	0.000	0.000
27	D	121	ASP	-1	-0.840	-0.922	16.125	-14.492	-14.492	0.000	0.000	0.000	0.000
28	D	122	ASN	0	-0.096	-0.031	12.180	-0.690	-0.690	0.000	0.000	0.000	0.000
29	D	123	VAL	0	-0.026	-0.015	11.422	-1.998	-1.998	0.000	0.000	0.000	0.000
30	D	124	ASP	-1	-0.871	-0.915	10.463	-19.940	-19.940	0.000	0.000	0.000	0.000
31	D	125	VAL	0	-0.005	-0.021	12.101	-1.045	-1.045	0.000	0.000	0.000	0.000
32	D	126	LYS	1	0.907	0.960	7.561	25.611	25.611	0.000	0.000	0.000	0.000
33	D	127	TYR	0	0.001	-0.011	13.099	0.205	0.205	0.000	0.000	0.000	0.000
34	D	128	ARG	1	0.970	0.994	11.237	22.399	22.399	0.000	0.000	0.000	0.000
35	D	129	VAL	0	0.015	0.002	16.145	0.267	0.267	0.000	0.000	0.000	0.000
36	D	130	TRP	0	0.003	0.004	14.764	-0.446	-0.446	0.000	0.000	0.000	0.000
37	D	131	LYS	1	0.933	0.961	20.428	11.761	11.761	0.000	0.000	0.000	0.000
38	D	132	ALA	0	-0.001	0.006	23.496	-0.310	-0.310	0.000	0.000	0.000	0.000
39	D	133	GLU	-1	-0.935	-0.972	23.850	-12.538	-12.538	0.000	0.000	0.000	0.000
40	D	134	GLU	-1	-0.941	-0.974	27.221	-10.431	-10.431	0.000	0.000	0.000	0.000
41	D	135	LYS	1	0.838	0.915	28.108	11.138	11.138	0.000	0.000	0.000	0.000
42	D	136	ILE	0	0.024	0.001	30.834	-0.274	-0.274	0.000	0.000	0.000	0.000
43	D	137	ASP	-1	-0.868	-0.903	31.440	-9.700	-9.700	0.000	0.000	0.000	0.000
44	D	138	ASN	0	-0.013	-0.007	33.754	-0.064	-0.064	0.000	0.000	0.000	0.000
45	D	139	ALA	0	0.000	0.003	33.453	-0.164	-0.164	0.000	0.000	0.000	0.000
46	D	140	VAL	0	-0.005	-0.016	34.659	0.256	0.256	0.000	0.000	0.000	0.000
47	D	141	VAL	0	0.005	0.004	36.578	-0.156	-0.156	0.000	0.000	0.000	0.000
48	D	142	ARG	1	0.975	0.995	32.600	9.322	9.322	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:95:LYS)