FMO DATABASE

FMODB ID: M3K3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-183743.514488
FMO2-HF: Nuclear repulsion	164584.466335
FMO2-HF: Total energy	-19159.048153
FMO2-MP2: Total energy	-19215.357526

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.
10.114	14.018	0.213	-1.532	-2.584	0

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 : 1.020 / q_NPA : 1.009

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].
3	D	97	VAL	0	-0.021	-0.013	2.919	-9.113	-5.391	0.213	-1.499	-2.436
4	D	98	THR	0	0.020	0.023	4.285	5.393	5.575	0.000	-0.033	-0.148
5	D	99	ALA	0	0.023	0.008	7.296	-1.943	-1.943	0.000	0.000	0.000
6	D	100	TYR	0	-0.013	-0.014	10.069	0.300	0.300	0.000	0.000	0.000
7	D	101	LEU	0	0.025	0.011	11.995	1.196	1.196	0.000	0.000	0.000
8	D	102	GLY	0	0.002	0.012	15.085	1.177	1.177	0.000	0.000	0.000
9	D	103	ASP	-1	-0.881	-0.953	17.114	-15.236	-15.236	0.000	0.000	0.000
10	D	104	ALA	0	-0.030	-0.013	19.762	0.340	0.340	0.000	0.000	0.000
11	D	105	GLY	0	-0.016	-0.010	16.571	0.010	0.010	0.000	0.000	0.000
12	D	106	MET	0	-0.076	-0.023	17.582	-0.655	-0.655	0.000	0.000	0.000
13	D	107	LEU	0	0.021	0.014	19.724	0.829	0.829	0.000	0.000	0.000
14	D	108	ARG	1	0.963	0.978	22.666	10.140	10.140	0.000	0.000	0.000
15	D	109	TYR	0	0.038	0.016	23.549	-0.163	-0.163	0.000	0.000	0.000
16	D	110	ASN	0	-0.024	-0.035	26.171	0.706	0.706	0.000	0.000	0.000
17	D	111	SER	0	0.035	0.016	28.162	-0.015	-0.015	0.000	0.000	0.000
18	D	112	LYS	1	0.919	0.963	29.139	9.149	9.149	0.000	0.000	0.000
19	D	113	LEU	0	-0.013	0.003	29.934	0.277	0.277	0.000	0.000	0.000
20	D	114	PRO	0	0.021	0.027	26.323	-0.272	-0.272	0.000	0.000	0.000
21	D	115	ILE	0	0.001	-0.003	21.295	0.108	0.108	0.000	0.000	0.000
22	D	116	VAL	0	-0.016	-0.011	22.973	-0.240	-0.240	0.000	0.000	0.000
23	D	117	VAL	0	-0.015	-0.016	17.866	-0.052	-0.052	0.000	0.000	0.000
24	D	118	TYR	0	0.010	0.014	20.543	0.018	0.018	0.000	0.000	0.000
25	D	119	THR	0	-0.019	-0.017	15.567	-0.137	-0.137	0.000	0.000	0.000
26	D	120	PRO	0	0.004	-0.002	16.214	0.464	0.464	0.000	0.000	0.000
27	D	121	ASP	-1	-0.849	-0.919	16.350	-14.889	-14.889	0.000	0.000	0.000
28	D	122	ASN	0	-0.076	-0.032	12.446	-0.293	-0.293	0.000	0.000	0.000
29	D	123	VAL	0	-0.035	-0.019	11.631	-2.097	-2.097	0.000	0.000	0.000
30	D	124	ASP	-1	-0.818	-0.878	9.488	-22.395	-22.395	0.000	0.000	0.000
31	D	125	VAL	0	-0.010	-0.028	12.178	-0.986	-0.986	0.000	0.000	0.000
32	D	126	LYS	1	0.801	0.899	7.662	27.117	27.117	0.000	0.000	0.000
33	D	127	TYR	0	0.010	-0.004	13.103	0.271	0.271	0.000	0.000	0.000
34	D	128	ARG	1	0.968	0.992	11.569	22.163	22.163	0.000	0.000	0.000
35	D	129	VAL	0	0.012	0.001	16.181	0.262	0.262	0.000	0.000	0.000
36	D	130	TRP	0	-0.001	0.003	14.795	-0.469	-0.469	0.000	0.000	0.000
37	D	131	LYS	1	0.820	0.897	20.519	11.766	11.766	0.000	0.000	0.000
38	D	132	ALA	0	0.017	0.014	23.582	-0.289	-0.289	0.000	0.000	0.000
39	D	133	GLU	-1	-0.931	-0.977	24.394	-12.263	-12.263	0.000	0.000	0.000
40	D	134	GLU	-1	-0.851	-0.924	27.302	-10.456	-10.456	0.000	0.000	0.000
41	D	135	LYS	1	0.847	0.932	28.051	11.247	11.247	0.000	0.000	0.000
42	D	136	ILE	0	0.027	0.003	30.911	-0.270	-0.270	0.000	0.000	0.000
43	D	137	ASP	-1	-0.878	-0.914	31.102	-9.816	-9.816	0.000	0.000	0.000
44	D	138	ASN	0	-0.023	-0.012	33.921	-0.023	-0.023	0.000	0.000	0.000
45	D	139	ALA	0	0.010	0.012	33.584	-0.159	-0.159	0.000	0.000	0.000
46	D	140	VAL	0	-0.003	-0.016	34.819	0.251	0.251	0.000	0.000	0.000
47	D	141	VAL	0	0.013	0.006	36.727	-0.155	-0.155	0.000	0.000	0.000
48	D	142	ARG	1	0.971	0.994	32.492	9.316	9.316	0.000	0.000	0.000

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