FMO DATABASE

FMODB ID: 435QN

Calculation Name: 3F6N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F6N

Chain ID: A

ChEMBL ID:

UniProt ID: P03551

Base Structure: X-ray

Registration Date: 2023-06-19

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	70
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-275386.313035
FMO2-HF: Nuclear repulsion	248151.241959
FMO2-HF: Total energy	-27235.071076
FMO2-MP2: Total energy	-27313.144369

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-7.53	-2.606	2.665	-3.053	-4.538	-0.006

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.005

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	5	ASN	0	0.014	-0.006	3.571	-3.335	-0.887	0.031	-1.160	-1.320	0.004
4	A	6	GLN	0	-0.067	-0.035	2.130	-3.348	-2.206	2.601	-1.445	-2.299	-0.009
5	A	7	ILE	0	0.076	0.031	3.491	-0.878	0.456	0.033	-0.448	-0.919	-0.001
6	A	8	GLN	0	-0.004	0.002	5.856	-0.318	-0.318	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.943	0.958	6.106	-0.818	-0.818	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.816	-0.895	7.586	1.357	1.357	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.017	-0.007	9.623	-0.103	-0.103	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.068	-0.039	11.389	-0.141	-0.141	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.934	-0.953	12.469	0.451	0.451	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.038	0.022	12.642	-0.065	-0.065	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.019	-0.008	15.634	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.018	-0.030	17.229	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.872	-0.929	18.259	0.325	0.325	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.061	-0.034	19.713	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.841	0.919	20.941	-0.350	-0.350	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.043	0.022	23.125	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	21	MET	0	0.051	0.032	23.002	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.930	0.970	25.832	-0.227	-0.227	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.039	-0.019	27.683	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.850	-0.927	28.935	0.170	0.170	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.031	-0.015	28.088	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.779	0.877	31.752	-0.137	-0.137	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.042	0.017	33.736	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.002	0.006	32.790	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.012	-0.022	34.896	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.856	-0.901	37.830	0.110	0.110	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.009	0.005	39.301	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.025	-0.027	38.795	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.024	-0.003	41.931	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.064	-0.043	43.461	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.068	-0.017	44.907	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	36	ASN	0	-0.026	0.000	47.465	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.027	0.008	50.554	0.001	0.001	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.042	0.013	48.377	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.942	0.962	52.501	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.789	-0.880	54.957	0.058	0.058	0.000	0.000	0.000	0.000
39	A	41	SER	0	0.040	0.020	53.748	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.043	-0.032	55.118	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.926	-0.963	58.189	0.049	0.049	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.022	-0.013	59.189	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.004	-0.005	58.735	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.017	-0.014	61.728	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.022	0.009	63.718	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.824	0.887	64.583	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.009	0.007	63.278	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.025	0.016	67.351	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.029	0.001	69.542	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.831	-0.893	69.207	0.037	0.037	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.014	0.005	70.145	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.017	-0.025	73.422	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.899	0.962	72.950	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.046	0.028	75.596	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.026	-0.021	77.065	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.001	-0.023	79.409	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.945	-0.959	80.371	0.028	0.028	0.000	0.000	0.000	0.000
58	A	60	CYS	0	-0.148	-0.061	82.429	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.016	-0.001	81.079	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	CYS	0	-0.041	-0.026	84.275	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.032	0.020	86.559	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.961	0.968	88.565	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.884	-0.925	89.531	0.022	0.022	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.017	0.000	90.131	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.007	-0.019	93.077	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.970	-0.965	94.180	0.020	0.020	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.043	-0.010	96.671	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.094	-0.040	96.733	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.030	0.019	99.386	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.079	-0.040	97.427	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)