FMO DATABASE

FMODB ID: 6N7NZ

Calculation Name: 1VP7-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VP7

Chain ID: E

ChEMBL ID:

UniProt ID: Q7VV85

Base Structure: X-ray

Registration Date: 2023-06-22

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-334484.986122
FMO2-HF: Nuclear repulsion	308376.252014
FMO2-HF: Total energy	-26108.734109
FMO2-MP2: Total energy	-26184.630772

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(E:13:ALA)

Summations of interaction energy for fragment #1(E:13:ALA)

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.
1.525	2.819	-0.002	-0.532	-0.759	0.002

Interaction energy analysis for fragmet #1(E:13:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.010

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

Sort

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	E	15	PRO	0	0.049	0.017	3.816	1.189	2.376	-0.001	-0.524	-0.662	0.002
4	E	16	LEU	0	-0.026	0.008	6.315	0.732	0.732	0.000	0.000	0.000	0.000
5	E	17	PRO	0	0.023	0.026	8.092	-0.301	-0.301	0.000	0.000	0.000	0.000
6	E	18	GLN	0	0.066	0.009	11.675	0.017	0.017	0.000	0.000	0.000	0.000
7	E	19	ASP	-1	-0.854	-0.887	14.258	0.302	0.302	0.000	0.000	0.000	0.000
8	E	20	PHE	0	0.049	-0.005	16.425	0.057	0.057	0.000	0.000	0.000	0.000
9	E	21	GLU	-1	-0.881	-0.925	18.130	0.252	0.252	0.000	0.000	0.000	0.000
10	E	22	THR	0	-0.049	-0.057	13.362	0.018	0.018	0.000	0.000	0.000	0.000
11	E	23	ALA	0	-0.045	-0.018	13.331	0.083	0.083	0.000	0.000	0.000	0.000
12	E	24	LEU	0	0.054	0.023	14.356	0.069	0.069	0.000	0.000	0.000	0.000
13	E	25	ALA	0	0.046	0.038	16.771	0.015	0.015	0.000	0.000	0.000	0.000
14	E	26	GLU	-1	-0.762	-0.848	8.612	1.944	1.944	0.000	0.000	0.000	0.000
15	E	27	LEU	0	-0.017	-0.023	12.993	0.059	0.059	0.000	0.000	0.000	0.000
16	E	28	GLU	-1	-0.916	-0.952	14.186	0.267	0.267	0.000	0.000	0.000	0.000
17	E	29	SER	0	0.005	-0.006	14.020	-0.040	-0.040	0.000	0.000	0.000	0.000
18	E	30	LEU	0	-0.087	-0.030	9.523	-0.003	-0.003	0.000	0.000	0.000	0.000
19	E	31	VAL	0	-0.011	-0.016	13.369	-0.036	-0.036	0.000	0.000	0.000	0.000
20	E	32	SER	0	0.002	0.020	16.375	-0.043	-0.043	0.000	0.000	0.000	0.000
21	E	33	ALA	0	-0.011	-0.015	13.945	-0.034	-0.034	0.000	0.000	0.000	0.000
22	E	34	MET	0	-0.071	-0.024	12.990	-0.049	-0.049	0.000	0.000	0.000	0.000
23	E	35	GLU	-1	-0.937	-0.972	16.239	0.191	0.191	0.000	0.000	0.000	0.000
24	E	36	ASN	0	-0.056	-0.039	17.772	-0.043	-0.043	0.000	0.000	0.000	0.000
25	E	37	GLY	0	-0.018	0.000	18.878	-0.020	-0.020	0.000	0.000	0.000	0.000
26	E	38	THR	0	-0.043	-0.021	18.656	-0.008	-0.008	0.000	0.000	0.000	0.000
27	E	39	LEU	0	-0.010	0.008	12.795	-0.019	-0.019	0.000	0.000	0.000	0.000
28	E	40	PRO	0	0.029	0.011	14.577	-0.010	-0.010	0.000	0.000	0.000	0.000
29	E	41	LEU	0	0.037	0.023	14.513	0.026	0.026	0.000	0.000	0.000	0.000
30	E	42	GLU	-1	-0.803	-0.904	9.441	-0.071	-0.071	0.000	0.000	0.000	0.000
31	E	43	GLN	0	-0.004	-0.012	9.712	0.036	0.036	0.000	0.000	0.000	0.000
32	E	44	SER	0	0.047	0.024	10.276	0.121	0.121	0.000	0.000	0.000	0.000
33	E	45	LEU	0	-0.017	-0.003	11.535	0.074	0.074	0.000	0.000	0.000	0.000
34	E	46	SER	0	-0.033	-0.026	5.737	0.135	0.135	0.000	0.000	0.000	0.000
35	E	47	ALA	0	0.033	0.013	7.266	0.368	0.368	0.000	0.000	0.000	0.000
36	E	48	TYR	0	0.034	0.017	9.345	0.094	0.094	0.000	0.000	0.000	0.000
37	E	49	ARG	1	0.853	0.911	6.656	-0.006	-0.006	0.000	0.000	0.000	0.000
38	E	50	ARG	1	0.754	0.861	4.837	-3.321	-3.214	-0.001	-0.008	-0.097	0.000
39	E	51	GLY	0	0.050	0.017	7.546	-0.028	-0.028	0.000	0.000	0.000	0.000
40	E	52	VAL	0	-0.006	-0.008	11.289	-0.085	-0.085	0.000	0.000	0.000	0.000
41	E	53	GLU	-1	-0.868	-0.934	8.557	0.549	0.549	0.000	0.000	0.000	0.000
42	E	54	LEU	0	-0.035	-0.018	9.733	-0.067	-0.067	0.000	0.000	0.000	0.000
43	E	55	ALA	0	0.038	0.025	12.179	-0.117	-0.117	0.000	0.000	0.000	0.000
44	E	56	ARG	1	0.806	0.889	12.611	-0.474	-0.474	0.000	0.000	0.000	0.000
45	E	57	VAL	0	-0.010	0.010	12.585	-0.066	-0.066	0.000	0.000	0.000	0.000
46	E	58	CYS	0	-0.054	-0.027	15.571	-0.068	-0.068	0.000	0.000	0.000	0.000
47	E	59	GLN	0	0.011	-0.012	18.132	-0.060	-0.060	0.000	0.000	0.000	0.000
48	E	60	ASP	-1	-0.856	-0.907	17.428	0.240	0.240	0.000	0.000	0.000	0.000
49	E	61	ARG	1	0.783	0.872	16.033	-0.309	-0.309	0.000	0.000	0.000	0.000
50	E	62	LEU	0	0.015	0.007	21.252	-0.027	-0.027	0.000	0.000	0.000	0.000
51	E	63	ALA	0	0.020	0.023	23.461	-0.020	-0.020	0.000	0.000	0.000	0.000
52	E	64	GLN	0	-0.018	-0.006	21.068	0.001	0.001	0.000	0.000	0.000	0.000
53	E	65	ALA	0	0.037	0.021	25.444	-0.014	-0.014	0.000	0.000	0.000	0.000
54	E	66	GLU	-1	-0.821	-0.899	27.309	0.094	0.094	0.000	0.000	0.000	0.000
55	E	67	GLN	0	-0.027	-0.016	28.689	-0.010	-0.010	0.000	0.000	0.000	0.000
56	E	68	GLN	0	-0.062	-0.045	27.174	-0.002	-0.002	0.000	0.000	0.000	0.000
57	E	69	VAL	0	0.017	0.014	31.411	-0.008	-0.008	0.000	0.000	0.000	0.000
58	E	70	LYS	1	0.926	0.961	32.209	-0.098	-0.098	0.000	0.000	0.000	0.000
59	E	71	VAL	0	-0.041	-0.003	34.026	-0.006	-0.006	0.000	0.000	0.000	0.000
60	E	72	LEU	0	-0.011	-0.009	34.201	-0.005	-0.005	0.000	0.000	0.000	0.000
61	E	73	GLU	-1	-0.923	-0.959	37.236	0.071	0.071	0.000	0.000	0.000	0.000
62	E	74	GLY	0	-0.009	-0.009	39.115	-0.004	-0.004	0.000	0.000	0.000	0.000
63	E	75	ASP	-1	-0.884	-0.959	39.651	0.045	0.045	0.000	0.000	0.000	0.000
64	E	76	LEU	0	-0.053	-0.002	41.522	-0.003	-0.003	0.000	0.000	0.000	0.000
65	E	77	LEU	0	-0.036	-0.030	43.138	-0.003	-0.003	0.000	0.000	0.000	0.000
66	E	78	ARG	1	0.750	0.872	42.170	-0.046	-0.046	0.000	0.000	0.000	0.000
67	E	79	PRO	0	-0.007	0.015	46.179	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:13:ALA)