FMO DATABASE

FMODB ID: K3JK3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-274897.454421
FMO2-HF: Nuclear repulsion	247662.955006
FMO2-HF: Total energy	-27234.499416
FMO2-MP2: Total energy	-27312.595685

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.
-9.373	-4.665	2.089	-2.582	-4.215	0.009

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 : 0.020 / q_NPA : 0.002

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	0.009	-0.005	3.358	-2.009	0.536	0.039	-1.210	-1.373	0.003
4	A	6	GLN	0	-0.029	0.000	2.371	-3.781	-2.662	2.040	-0.990	-2.170	0.005
5	A	7	ILE	0	0.094	0.041	3.882	-2.563	-1.519	0.010	-0.382	-0.672	0.001
6	A	8	GLN	0	-0.005	0.001	5.839	-0.561	-0.561	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.938	0.949	7.214	-3.023	-3.023	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.876	-0.934	7.642	2.643	2.643	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.015	-0.004	9.703	-0.356	-0.356	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.065	-0.039	11.684	-0.311	-0.311	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.935	-0.956	13.023	1.142	1.142	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.042	0.031	12.679	-0.162	-0.162	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.028	-0.010	15.776	-0.160	-0.160	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.019	-0.040	17.674	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.854	-0.909	18.403	0.682	0.682	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.066	-0.038	19.817	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.839	0.911	21.640	-0.528	-0.528	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.057	0.029	23.704	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	21	MET	0	0.027	0.019	23.208	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.929	0.969	25.877	-0.359	-0.359	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.046	-0.020	27.789	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.841	-0.925	29.333	0.312	0.312	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.026	-0.010	28.218	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.910	0.963	31.736	-0.234	-0.234	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.052	0.024	33.869	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.004	0.006	32.706	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.011	-0.027	35.308	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.980	-0.972	37.813	0.176	0.176	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.007	0.025	39.343	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.030	-0.033	38.866	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.028	-0.003	41.915	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.063	-0.071	43.352	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.080	-0.020	44.826	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.047	0.029	47.449	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.025	0.010	50.539	0.002	0.002	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.054	0.027	48.499	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.948	0.960	51.749	-0.107	-0.107	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.850	-0.910	54.938	0.093	0.093	0.000	0.000	0.000	0.000
39	A	41	SER	0	0.026	0.010	53.716	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.050	-0.036	55.168	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.936	-0.962	58.175	0.079	0.079	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.016	-0.011	59.236	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.013	-0.010	58.618	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.010	-0.011	61.713	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.021	0.009	63.703	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.884	0.937	64.704	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.008	0.011	63.214	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.026	0.018	67.336	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.032	0.023	69.545	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.886	-0.946	69.104	0.065	0.065	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.008	-0.006	70.185	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.017	-0.038	73.408	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.914	0.963	72.832	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.035	0.026	75.606	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.026	-0.019	76.969	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.016	-0.032	79.417	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.983	-0.978	80.465	0.047	0.047	0.000	0.000	0.000	0.000
58	A	60	CYS	0	-0.098	-0.037	82.430	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.020	0.005	81.210	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	CYS	0	-0.047	-0.031	83.714	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.044	0.024	86.546	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.946	0.964	88.619	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.866	-0.926	89.770	0.039	0.039	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.011	0.008	90.388	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.015	-0.026	92.989	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.958	-0.961	94.699	0.036	0.036	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.045	-0.010	96.667	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.103	-0.044	96.932	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.031	0.020	99.374	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.082	-0.041	97.454	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)