FMO DATABASE

FMODB ID: 72V7K

Calculation Name: 3HFN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HFN

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YVD1

Base Structure: X-ray

Registration Date: 2023-09-19

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	63
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-347260.790736
FMO2-HF: Nuclear repulsion	322687.412552
FMO2-HF: Total energy	-24573.378183
FMO2-MP2: Total energy	-24645.189182

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:8:SER)

Summations of interaction energy for fragment #1(A:8:SER)

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.
-2.645	0.969	1.386	-1.845	-3.155	-0.005

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.012

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	A	10	PRO	0	-0.032	-0.027	3.400	-2.637	-0.718	-0.008	-0.814	-1.097	0.003
4	A	11	SER	0	0.050	0.033	2.535	-2.184	-1.115	0.582	-0.562	-1.089	-0.006
5	A	12	ILE	0	0.056	0.031	2.564	-0.095	0.531	0.812	-0.469	-0.969	-0.002
6	A	13	ARG	1	0.941	0.959	5.435	0.652	0.652	0.000	0.000	0.000	0.000
7	A	14	GLN	0	0.013	0.016	7.978	0.121	0.121	0.000	0.000	0.000	0.000
8	A	15	LEU	0	0.057	0.023	7.383	0.080	0.080	0.000	0.000	0.000	0.000
9	A	16	GLN	0	0.024	0.009	8.955	0.117	0.117	0.000	0.000	0.000	0.000
10	A	17	ASN	0	-0.045	-0.047	11.546	0.056	0.056	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.023	0.006	13.297	0.074	0.074	0.000	0.000	0.000	0.000
12	A	19	ILE	0	-0.019	-0.001	12.988	0.024	0.024	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.865	0.945	15.335	0.412	0.412	0.000	0.000	0.000	0.000
14	A	21	GLN	0	0.027	0.012	17.470	0.030	0.030	0.000	0.000	0.000	0.000
15	A	22	ALA	0	-0.041	-0.009	19.083	0.030	0.030	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.014	-0.001	17.955	0.011	0.011	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.032	-0.008	18.353	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	25	VAL	0	-0.021	-0.022	15.051	0.006	0.006	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.829	-0.887	18.505	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	27	ILE	0	-0.001	-0.008	14.113	0.011	0.011	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.923	0.978	16.735	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	29	LEU	0	0.070	0.022	16.977	0.019	0.019	0.000	0.000	0.000	0.000
23	A	30	VAL	0	-0.060	-0.037	16.752	0.016	0.016	0.000	0.000	0.000	0.000
24	A	31	THR	0	-0.011	-0.030	19.459	0.011	0.011	0.000	0.000	0.000	0.000
25	A	32	GLY	0	-0.048	-0.012	21.969	0.005	0.005	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.847	-0.913	21.610	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.041	-0.029	20.948	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	35	ILE	0	0.006	0.009	19.532	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	36	THR	0	0.000	-0.008	20.362	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	37	GLY	0	0.055	0.007	20.829	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	38	ARG	1	0.942	0.976	19.735	0.146	0.146	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.016	0.009	13.652	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	40	LEU	0	0.002	0.002	17.109	0.000	0.000	0.000	0.000	0.000	0.000
34	A	41	TRP	0	0.022	-0.002	14.533	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	42	GLN	0	-0.021	-0.004	7.639	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	43	ASP	-1	-0.745	-0.857	10.209	-0.789	-0.789	0.000	0.000	0.000	0.000
37	A	44	PRO	0	-0.005	-0.006	7.990	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	45	THR	0	0.009	0.014	8.854	0.073	0.073	0.000	0.000	0.000	0.000
39	A	46	CYS	0	-0.029	0.000	11.611	0.158	0.158	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.017	-0.016	11.239	-0.138	-0.138	0.000	0.000	0.000	0.000
41	A	48	CYS	0	-0.015	0.019	13.879	0.077	0.077	0.000	0.000	0.000	0.000
42	A	49	ILE	0	-0.007	0.011	15.714	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	50	ALA	0	0.016	-0.004	19.319	0.010	0.010	0.000	0.000	0.000	0.000
44	A	51	ASP	-1	-0.803	-0.917	22.626	-0.128	-0.128	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.879	-0.888	25.577	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	53	ASN	0	-0.083	-0.028	28.685	0.007	0.007	0.000	0.000	0.000	0.000
47	A	54	SER	0	-0.081	-0.081	29.325	0.000	0.000	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.905	0.949	27.464	0.093	0.093	0.000	0.000	0.000	0.000
49	A	56	GLN	0	-0.006	0.001	22.967	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	57	THR	0	0.029	0.007	21.063	0.013	0.013	0.000	0.000	0.000	0.000
51	A	58	THR	0	-0.023	-0.020	18.359	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	59	ILE	0	0.003	0.004	15.207	0.025	0.025	0.000	0.000	0.000	0.000
53	A	60	TRP	0	0.107	0.039	15.111	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.691	0.839	7.154	1.166	1.166	0.000	0.000	0.000	0.000
55	A	62	GLN	0	0.029	-0.029	11.455	0.092	0.092	0.000	0.000	0.000	0.000
56	A	63	ALA	0	0.014	0.028	13.591	0.053	0.053	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.031	0.000	11.554	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	65	ALA	0	-0.018	0.014	13.319	0.062	0.062	0.000	0.000	0.000	0.000
59	A	66	TYR	0	0.008	-0.014	13.101	0.067	0.067	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.030	0.001	11.305	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	68	GLN	0	-0.037	-0.031	14.090	0.054	0.054	0.000	0.000	0.000	0.000
62	A	69	PRO	0	0.011	0.000	14.964	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	70	LYS	1	0.858	0.938	17.833	0.075	0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)