FMO DATABASE

FMODB ID: 7G8GK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-184314.121292
FMO2-HF: Nuclear repulsion	165154.927759
FMO2-HF: Total energy	-19159.193532
FMO2-MP2: Total energy	-19215.503257

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.
3.343	8.137	1.241	-2.489	-3.547	-0.013

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 : 1.010 / q_NPA : 1.008

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	-0.018	-0.021	2.636	-16.145	-11.503	1.242	-2.461	-3.423	-0.013
4	D	98	THR	0	0.000	0.011	4.462	5.250	5.402	-0.001	-0.028	-0.124	0.000
5	D	99	ALA	0	0.045	0.021	7.311	-2.160	-2.160	0.000	0.000	0.000	0.000
6	D	100	TYR	0	-0.007	-0.013	9.924	0.263	0.263	0.000	0.000	0.000	0.000
7	D	101	LEU	0	0.023	0.010	11.764	1.330	1.330	0.000	0.000	0.000	0.000
8	D	102	GLY	0	0.014	0.013	14.639	1.288	1.288	0.000	0.000	0.000	0.000
9	D	103	ASP	-1	-0.888	-0.951	16.631	-15.642	-15.642	0.000	0.000	0.000	0.000
10	D	104	ALA	0	-0.020	-0.004	19.128	0.411	0.411	0.000	0.000	0.000	0.000
11	D	105	GLY	0	-0.009	-0.006	16.261	0.066	0.066	0.000	0.000	0.000	0.000
12	D	106	MET	0	-0.084	-0.032	17.292	-0.495	-0.495	0.000	0.000	0.000	0.000
13	D	107	LEU	0	0.002	0.006	19.641	0.981	0.981	0.000	0.000	0.000	0.000
14	D	108	ARG	1	0.961	0.976	22.180	10.319	10.319	0.000	0.000	0.000	0.000
15	D	109	TYR	0	0.039	0.017	23.745	-0.039	-0.039	0.000	0.000	0.000	0.000
16	D	110	ASN	0	-0.029	-0.038	25.856	0.742	0.742	0.000	0.000	0.000	0.000
17	D	111	SER	0	0.028	0.013	27.987	0.047	0.047	0.000	0.000	0.000	0.000
18	D	112	LYS	1	0.928	0.972	28.941	9.235	9.235	0.000	0.000	0.000	0.000
19	D	113	LEU	0	0.004	0.006	29.813	0.299	0.299	0.000	0.000	0.000	0.000
20	D	114	PRO	0	0.004	0.020	26.700	-0.302	-0.302	0.000	0.000	0.000	0.000
21	D	115	ILE	0	0.016	0.003	21.254	0.088	0.088	0.000	0.000	0.000	0.000
22	D	116	VAL	0	-0.028	-0.013	23.145	-0.181	-0.181	0.000	0.000	0.000	0.000
23	D	117	VAL	0	-0.022	-0.013	17.729	-0.068	-0.068	0.000	0.000	0.000	0.000
24	D	118	TYR	0	0.009	0.004	20.756	0.230	0.230	0.000	0.000	0.000	0.000
25	D	119	THR	0	-0.033	-0.028	15.297	0.002	0.002	0.000	0.000	0.000	0.000
26	D	120	PRO	0	0.018	0.002	16.250	0.573	0.573	0.000	0.000	0.000	0.000
27	D	121	ASP	-1	-0.878	-0.932	16.480	-15.094	-15.094	0.000	0.000	0.000	0.000
28	D	122	ASN	0	-0.051	-0.023	12.854	0.222	0.222	0.000	0.000	0.000	0.000
29	D	123	VAL	0	-0.031	-0.015	11.767	-2.119	-2.119	0.000	0.000	0.000	0.000
30	D	124	ASP	-1	-0.831	-0.889	9.382	-23.318	-23.318	0.000	0.000	0.000	0.000
31	D	125	VAL	0	0.009	0.001	12.388	-0.891	-0.891	0.000	0.000	0.000	0.000
32	D	126	LYS	1	0.799	0.894	7.776	27.835	27.835	0.000	0.000	0.000	0.000
33	D	127	TYR	0	0.007	0.004	13.439	-0.174	-0.174	0.000	0.000	0.000	0.000
34	D	128	ARG	1	0.963	0.979	11.705	21.541	21.541	0.000	0.000	0.000	0.000
35	D	129	VAL	0	0.013	0.011	16.262	0.277	0.277	0.000	0.000	0.000	0.000
36	D	130	TRP	0	0.008	0.002	14.491	-0.656	-0.656	0.000	0.000	0.000	0.000
37	D	131	LYS	1	0.785	0.860	20.383	12.035	12.035	0.000	0.000	0.000	0.000
38	D	132	ALA	0	0.029	0.023	23.428	-0.311	-0.311	0.000	0.000	0.000	0.000
39	D	133	GLU	-1	-0.893	-0.959	24.933	-12.193	-12.193	0.000	0.000	0.000	0.000
40	D	134	GLU	-1	-0.825	-0.899	27.341	-10.589	-10.589	0.000	0.000	0.000	0.000
41	D	135	LYS	1	0.813	0.931	27.547	11.510	11.510	0.000	0.000	0.000	0.000
42	D	136	ILE	0	0.009	-0.007	30.609	-0.328	-0.328	0.000	0.000	0.000	0.000
43	D	137	ASP	-1	-0.861	-0.912	30.330	-10.041	-10.041	0.000	0.000	0.000	0.000
44	D	138	ASN	0	-0.028	-0.025	33.363	0.155	0.155	0.000	0.000	0.000	0.000
45	D	139	ALA	0	0.006	0.011	33.778	-0.127	-0.127	0.000	0.000	0.000	0.000
46	D	140	VAL	0	0.005	-0.009	34.763	0.246	0.246	0.000	0.000	0.000	0.000
47	D	141	VAL	0	0.010	0.003	36.536	-0.166	-0.166	0.000	0.000	0.000	0.000
48	D	142	ARG	1	0.968	0.999	32.039	9.437	9.437	0.000	0.000	0.000	0.000

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