FMO DATABASE

FMODB ID: N22GQ

Calculation Name: 5VSX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VSX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZJ4

Base Structure: X-ray

Registration Date: 2023-09-27

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	75
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-450380.867809
FMO2-HF: Nuclear repulsion	420218.495746
FMO2-HF: Total energy	-30162.372063
FMO2-MP2: Total energy	-30249.988065

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:6:ASN)

Summations of interaction energy for fragment #1(A:6: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.
-1.216	0.33	-0.008	-0.786	-0.753	0.004

Interaction energy analysis for fragmet #1(A:6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.008

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	8	TRP	0	0.024	0.003	3.824	-1.132	0.414	-0.008	-0.786	-0.753	0.004
4	A	9	VAL	0	-0.024	-0.024	5.521	0.428	0.428	0.000	0.000	0.000	0.000
5	A	10	PRO	0	0.003	0.010	8.077	0.014	0.014	0.000	0.000	0.000	0.000
6	A	11	VAL	0	0.021	0.013	10.467	0.073	0.073	0.000	0.000	0.000	0.000
7	A	12	THR	0	-0.024	-0.008	13.176	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.021	0.009	16.666	0.032	0.032	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.003	-0.010	18.948	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	15	PRO	0	0.012	0.012	22.568	0.017	0.017	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.034	0.006	25.184	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	17	CYS	0	-0.154	-0.058	25.393	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.070	0.027	27.432	0.001	0.001	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.018	0.011	31.196	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.971	0.980	29.958	-0.114	-0.114	0.000	0.000	0.000	0.000
16	A	22	THR	0	-0.021	-0.008	27.181	0.009	0.009	0.000	0.000	0.000	0.000
17	A	23	VAL	0	0.001	0.001	29.420	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.015	-0.006	29.409	0.010	0.010	0.000	0.000	0.000	0.000
19	A	25	ALA	0	0.006	0.013	29.182	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.010	0.002	30.095	0.010	0.010	0.000	0.000	0.000	0.000
21	A	27	ALA	0	0.028	0.001	27.973	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	28	SER	0	0.024	0.003	29.302	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	29	TRP	0	0.019	0.018	31.622	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	30	THR	0	-0.026	-0.039	31.660	0.001	0.001	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.002	-0.010	29.586	0.007	0.007	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.839	0.914	32.221	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.764	-0.853	34.799	0.073	0.073	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.035	-0.014	30.283	0.005	0.005	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.867	0.933	33.636	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.789	-0.887	35.847	0.056	0.056	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.863	0.937	35.488	-0.108	-0.108	0.000	0.000	0.000	0.000
32	A	38	ILE	0	0.009	-0.002	32.242	0.003	0.003	0.000	0.000	0.000	0.000
33	A	39	PHE	0	-0.020	0.015	36.657	0.000	0.000	0.000	0.000	0.000	0.000
34	A	40	ALA	0	-0.009	-0.004	40.246	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.881	-0.933	35.893	0.118	0.118	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.084	-0.061	37.101	0.001	0.001	0.000	0.000	0.000	0.000
37	A	43	GLY	0	0.017	0.024	40.445	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	44	PHE	0	-0.026	-0.023	38.094	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.057	0.030	40.251	0.002	0.002	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.034	0.008	38.809	0.000	0.000	0.000	0.000	0.000	0.000
41	A	47	SER	0	-0.040	-0.044	39.422	0.000	0.000	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.858	-0.886	40.241	0.032	0.032	0.000	0.000	0.000	0.000
43	A	49	GLN	0	-0.074	-0.036	35.441	0.006	0.006	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.822	0.909	33.668	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.019	0.017	29.604	0.005	0.005	0.000	0.000	0.000	0.000
46	A	52	TRP	0	-0.052	-0.016	26.928	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.916	0.943	19.504	-0.133	-0.133	0.000	0.000	0.000	0.000
48	A	54	GLY	0	-0.005	0.003	20.730	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.008	0.003	21.380	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.980	0.986	24.282	0.000	0.000	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.864	-0.931	26.262	0.042	0.042	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.069	-0.036	25.670	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	59	SER	0	0.022	0.002	29.552	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.760	-0.890	32.122	0.052	0.052	0.000	0.000	0.000	0.000
55	A	61	TRP	0	0.035	0.010	34.182	0.008	0.008	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.048	-0.012	27.889	0.000	0.000	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.951	0.986	29.633	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	64	ILE	0	0.016	-0.013	26.898	0.004	0.004	0.000	0.000	0.000	0.000
59	A	65	GLY	0	-0.012	-0.015	25.818	0.014	0.014	0.000	0.000	0.000	0.000
60	A	66	ASP	-1	-0.892	-0.940	24.898	0.083	0.083	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.074	-0.022	23.305	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	68	THR	0	-0.017	-0.005	20.224	0.025	0.025	0.000	0.000	0.000	0.000
63	A	69	SER	0	0.023	0.005	16.720	0.015	0.015	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.882	0.940	13.337	-0.427	-0.427	0.000	0.000	0.000	0.000
65	A	71	ASN	0	0.041	0.033	17.639	0.021	0.021	0.000	0.000	0.000	0.000
66	A	72	CYS	0	-0.049	-0.035	17.607	0.025	0.025	0.000	0.000	0.000	0.000
67	A	73	HIS	0	0.055	0.032	18.560	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	74	LEU	0	-0.015	-0.005	19.983	0.004	0.004	0.000	0.000	0.000	0.000
69	A	75	PHE	0	0.015	0.010	19.681	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	76	VAL	0	-0.025	-0.019	22.988	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	77	ASN	0	-0.020	-0.016	25.736	0.008	0.008	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.032	0.023	27.452	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	79	GLN	0	-0.003	0.001	30.527	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	80	SER	0	0.061	0.022	32.559	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.935	0.973	34.115	-0.030	-0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASN)