FMO DATABASE

FMODB ID: VRJL1

Calculation Name: 2FI0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FI0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CZ42

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	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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-493078.691711
FMO2-HF: Nuclear repulsion	462936.418677
FMO2-HF: Total energy	-30142.273034
FMO2-MP2: Total energy	-30229.856098

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:VAL)

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

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.
-4.655	-1.421	0.174	-1.489	-1.917	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.007

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	A	5	MET	0	-0.052	-0.026	2.951	-2.180	0.944	0.175	-1.484	-1.814
4	A	6	ASP	-1	-0.879	-0.941	5.044	-1.425	-1.315	-0.001	-0.005	-0.103
5	A	7	ASN	0	-0.033	-0.029	8.445	-0.120	-0.120	0.000	0.000	0.000
6	A	8	ILE	0	0.012	0.017	6.757	0.188	0.188	0.000	0.000	0.000
7	A	9	ILE	0	-0.031	-0.005	11.080	0.129	0.129	0.000	0.000	0.000
8	A	10	ASP	-1	-0.777	-0.864	14.562	-0.277	-0.277	0.000	0.000	0.000
9	A	11	VAL	0	-0.014	-0.027	16.297	0.021	0.021	0.000	0.000	0.000
10	A	12	SER	0	-0.127	-0.090	19.401	0.042	0.042	0.000	0.000	0.000
11	A	13	ILE	0	0.031	0.027	18.076	0.023	0.023	0.000	0.000	0.000
12	A	14	PRO	0	-0.032	-0.026	21.682	-0.002	-0.002	0.000	0.000	0.000
13	A	15	VAL	0	0.036	0.000	23.045	-0.024	-0.024	0.000	0.000	0.000
14	A	16	ALA	0	-0.054	-0.029	23.814	-0.019	-0.019	0.000	0.000	0.000
15	A	17	GLU	-1	-0.896	-0.952	21.120	-0.261	-0.261	0.000	0.000	0.000
16	A	18	VAL	0	-0.022	-0.005	18.526	-0.037	-0.037	0.000	0.000	0.000
17	A	19	VAL	0	-0.009	-0.016	19.391	-0.035	-0.035	0.000	0.000	0.000
18	A	20	ASP	-1	-0.890	-0.951	21.643	-0.274	-0.274	0.000	0.000	0.000
19	A	21	LYS	1	0.893	0.963	13.101	0.670	0.670	0.000	0.000	0.000
20	A	22	HIS	0	-0.042	-0.013	13.016	-0.057	-0.057	0.000	0.000	0.000
21	A	23	PRO	0	0.015	0.000	18.263	0.034	0.034	0.000	0.000	0.000
22	A	24	GLU	-1	-0.784	-0.879	17.609	-0.544	-0.544	0.000	0.000	0.000
23	A	25	VAL	0	0.011	0.019	18.537	0.035	0.035	0.000	0.000	0.000
24	A	26	LEU	0	-0.044	-0.024	20.668	0.037	0.037	0.000	0.000	0.000
25	A	27	GLU	-1	-0.942	-0.975	24.165	-0.257	-0.257	0.000	0.000	0.000
26	A	28	ILE	0	0.021	0.012	19.343	0.023	0.023	0.000	0.000	0.000
27	A	29	LEU	0	-0.022	-0.017	21.791	0.030	0.030	0.000	0.000	0.000
28	A	30	VAL	0	-0.041	-0.019	24.780	0.028	0.028	0.000	0.000	0.000
29	A	31	GLU	-1	-0.801	-0.868	26.920	-0.158	-0.158	0.000	0.000	0.000
30	A	32	LEU	0	-0.042	-0.028	22.483	0.008	0.008	0.000	0.000	0.000
31	A	33	GLY	0	0.023	0.035	27.020	0.006	0.006	0.000	0.000	0.000
32	A	34	PHE	0	-0.018	-0.011	25.473	0.010	0.010	0.000	0.000	0.000
33	A	35	LYS	1	0.842	0.904	29.381	0.163	0.163	0.000	0.000	0.000
34	A	36	PRO	0	0.006	-0.011	31.869	-0.002	-0.002	0.000	0.000	0.000
35	A	37	LEU	0	-0.043	-0.023	28.153	0.003	0.003	0.000	0.000	0.000
36	A	38	ALA	0	0.078	0.047	29.646	-0.014	-0.014	0.000	0.000	0.000
37	A	39	ASN	0	-0.007	-0.001	30.934	-0.004	-0.004	0.000	0.000	0.000
38	A	40	PRO	0	0.067	0.023	30.850	-0.001	-0.001	0.000	0.000	0.000
39	A	41	LEU	0	0.051	0.036	31.899	-0.003	-0.003	0.000	0.000	0.000
40	A	42	MET	0	0.027	0.033	33.763	0.004	0.004	0.000	0.000	0.000
41	A	43	ARG	1	0.873	0.937	26.102	0.251	0.251	0.000	0.000	0.000
42	A	44	ASN	0	-0.016	-0.018	29.273	-0.003	-0.003	0.000	0.000	0.000
43	A	45	THR	0	-0.056	-0.039	31.378	0.008	0.008	0.000	0.000	0.000
44	A	46	VAL	0	-0.013	-0.015	32.709	0.009	0.009	0.000	0.000	0.000
45	A	47	GLY	0	0.056	0.016	29.099	-0.001	-0.001	0.000	0.000	0.000
46	A	48	ARG	1	0.926	0.975	27.554	0.174	0.174	0.000	0.000	0.000
47	A	49	LYS	1	0.842	0.924	29.141	0.124	0.124	0.000	0.000	0.000
48	A	50	VAL	0	-0.037	-0.002	28.452	0.010	0.010	0.000	0.000	0.000
49	A	51	SER	0	0.070	0.041	23.367	-0.013	-0.013	0.000	0.000	0.000
50	A	52	LEU	0	0.043	0.018	19.917	0.017	0.017	0.000	0.000	0.000
51	A	53	LYS	1	0.821	0.916	21.305	0.162	0.162	0.000	0.000	0.000
52	A	54	GLN	0	-0.007	0.016	24.518	0.006	0.006	0.000	0.000	0.000
53	A	55	GLY	0	0.033	0.002	27.350	0.010	0.010	0.000	0.000	0.000
54	A	56	SER	0	-0.017	-0.026	25.687	0.012	0.012	0.000	0.000	0.000
55	A	57	LYS	1	0.834	0.911	26.221	0.122	0.122	0.000	0.000	0.000
56	A	58	LEU	0	-0.044	-0.015	30.410	0.009	0.009	0.000	0.000	0.000
57	A	59	ALA	0	-0.024	-0.007	30.501	0.006	0.006	0.000	0.000	0.000
58	A	60	GLY	0	0.003	0.014	31.890	0.004	0.004	0.000	0.000	0.000
59	A	61	THR	0	-0.065	-0.047	26.496	0.009	0.009	0.000	0.000	0.000
60	A	62	PRO	0	0.000	-0.006	26.453	-0.005	-0.005	0.000	0.000	0.000
61	A	63	MET	0	0.037	0.021	21.411	-0.023	-0.023	0.000	0.000	0.000
62	A	64	ASP	-1	-0.855	-0.924	21.544	-0.135	-0.135	0.000	0.000	0.000
63	A	65	LYS	1	0.856	0.930	21.647	0.186	0.186	0.000	0.000	0.000
64	A	66	ILE	0	0.009	0.012	20.432	-0.017	-0.017	0.000	0.000	0.000
65	A	67	VAL	0	0.027	0.011	16.372	-0.031	-0.031	0.000	0.000	0.000
66	A	68	ARG	1	0.999	1.004	17.315	0.110	0.110	0.000	0.000	0.000
67	A	69	THR	0	-0.047	-0.032	18.699	-0.001	-0.001	0.000	0.000	0.000
68	A	70	LEU	0	0.002	0.009	16.044	-0.017	-0.017	0.000	0.000	0.000
69	A	71	GLU	-1	-0.832	-0.926	13.374	-0.355	-0.355	0.000	0.000	0.000
70	A	72	ALA	0	-0.088	-0.043	14.434	-0.054	-0.054	0.000	0.000	0.000
71	A	73	ASN	0	-0.090	-0.058	16.470	0.030	0.030	0.000	0.000	0.000
72	A	74	GLY	0	0.002	0.017	12.242	-0.028	-0.028	0.000	0.000	0.000
73	A	75	TYR	0	-0.075	-0.076	11.782	-0.192	-0.192	0.000	0.000	0.000
74	A	76	GLU	-1	-0.884	-0.933	7.805	-0.879	-0.879	0.000	0.000	0.000
75	A	77	VAL	0	-0.040	-0.022	10.759	0.061	0.061	0.000	0.000	0.000
76	A	78	ILE	0	0.027	0.011	10.935	0.080	0.080	0.000	0.000	0.000
77	A	79	GLY	0	0.093	0.041	14.049	0.011	0.011	0.000	0.000	0.000
78	A	80	LEU	0	-0.005	-0.013	15.932	0.025	0.025	0.000	0.000	0.000
79	A	81	ASP	-1	-0.847	-0.893	19.109	-0.097	-0.097	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

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