FMO DATABASE

FMODB ID: Z6L6N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-335650.969585
FMO2-HF: Nuclear repulsion	309542.067561
FMO2-HF: Total energy	-26108.902024
FMO2-MP2: Total energy	-26184.770261

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.
1.568	2.575	-0.002	-0.435	-0.569	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 : 0.015 / 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

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	0.054	0.022	3.870	0.064	1.071	-0.002	-0.435	-0.569	0.002
4	E	16	LEU	0	-0.013	0.020	6.397	0.635	0.635	0.000	0.000	0.000	0.000
5	E	17	PRO	0	0.015	0.020	8.012	-0.195	-0.195	0.000	0.000	0.000	0.000
6	E	18	GLN	0	0.025	0.001	11.240	0.001	0.001	0.000	0.000	0.000	0.000
7	E	19	ASP	-1	-0.806	-0.871	14.531	0.200	0.200	0.000	0.000	0.000	0.000
8	E	20	PHE	0	0.040	0.001	16.489	0.044	0.044	0.000	0.000	0.000	0.000
9	E	21	GLU	-1	-0.878	-0.928	18.290	0.211	0.211	0.000	0.000	0.000	0.000
10	E	22	THR	0	-0.046	-0.055	13.373	0.030	0.030	0.000	0.000	0.000	0.000
11	E	23	ALA	0	-0.057	-0.026	13.549	0.098	0.098	0.000	0.000	0.000	0.000
12	E	24	LEU	0	0.052	0.023	14.608	0.084	0.084	0.000	0.000	0.000	0.000
13	E	25	ALA	0	0.039	0.025	16.653	0.031	0.031	0.000	0.000	0.000	0.000
14	E	26	GLU	-1	-0.745	-0.826	8.574	1.897	1.897	0.000	0.000	0.000	0.000
15	E	27	LEU	0	-0.020	-0.007	13.214	0.084	0.084	0.000	0.000	0.000	0.000
16	E	28	GLU	-1	-0.891	-0.952	14.405	0.293	0.293	0.000	0.000	0.000	0.000
17	E	29	SER	0	-0.008	-0.004	14.393	-0.031	-0.031	0.000	0.000	0.000	0.000
18	E	30	LEU	0	-0.099	-0.038	9.632	0.026	0.026	0.000	0.000	0.000	0.000
19	E	31	VAL	0	-0.009	-0.017	13.382	-0.022	-0.022	0.000	0.000	0.000	0.000
20	E	32	SER	0	0.004	-0.005	16.424	-0.037	-0.037	0.000	0.000	0.000	0.000
21	E	33	ALA	0	-0.028	-0.016	14.071	-0.032	-0.032	0.000	0.000	0.000	0.000
22	E	34	MET	0	-0.068	-0.023	13.223	-0.048	-0.048	0.000	0.000	0.000	0.000
23	E	35	GLU	-1	-0.892	-0.929	16.227	0.235	0.235	0.000	0.000	0.000	0.000
24	E	36	ASN	0	-0.047	-0.026	17.800	-0.064	-0.064	0.000	0.000	0.000	0.000
25	E	37	GLY	0	-0.018	-0.001	19.399	-0.025	-0.025	0.000	0.000	0.000	0.000
26	E	38	THR	0	-0.074	-0.048	18.839	0.001	0.001	0.000	0.000	0.000	0.000
27	E	39	LEU	0	0.008	0.020	12.662	-0.008	-0.008	0.000	0.000	0.000	0.000
28	E	40	PRO	0	0.022	0.003	14.591	-0.015	-0.015	0.000	0.000	0.000	0.000
29	E	41	LEU	0	0.035	0.022	14.106	0.049	0.049	0.000	0.000	0.000	0.000
30	E	42	GLU	-1	-0.750	-0.856	8.794	0.235	0.235	0.000	0.000	0.000	0.000
31	E	43	GLN	0	-0.014	-0.008	9.676	0.108	0.108	0.000	0.000	0.000	0.000
32	E	44	SER	0	0.044	0.023	10.296	0.186	0.186	0.000	0.000	0.000	0.000
33	E	45	LEU	0	-0.021	-0.009	11.593	0.061	0.061	0.000	0.000	0.000	0.000
34	E	46	SER	0	-0.042	-0.033	5.443	0.197	0.197	0.000	0.000	0.000	0.000
35	E	47	ALA	0	0.020	0.019	7.376	0.434	0.434	0.000	0.000	0.000	0.000
36	E	48	TYR	0	0.039	0.010	9.502	0.067	0.067	0.000	0.000	0.000	0.000
37	E	49	ARG	1	0.799	0.861	6.459	-0.453	-0.453	0.000	0.000	0.000	0.000
38	E	50	ARG	1	0.737	0.839	5.359	-2.079	-2.079	0.000	0.000	0.000	0.000
39	E	51	GLY	0	0.049	0.013	8.082	-0.152	-0.152	0.000	0.000	0.000	0.000
40	E	52	VAL	0	-0.006	-0.004	11.810	-0.112	-0.112	0.000	0.000	0.000	0.000
41	E	53	GLU	-1	-0.824	-0.907	8.943	0.282	0.282	0.000	0.000	0.000	0.000
42	E	54	LEU	0	-0.048	-0.013	9.979	-0.096	-0.096	0.000	0.000	0.000	0.000
43	E	55	ALA	0	0.051	0.028	12.457	-0.110	-0.110	0.000	0.000	0.000	0.000
44	E	56	ARG	1	0.757	0.856	12.431	-0.302	-0.302	0.000	0.000	0.000	0.000
45	E	57	VAL	0	-0.001	0.006	12.322	-0.056	-0.056	0.000	0.000	0.000	0.000
46	E	58	CYS	0	-0.044	-0.025	15.398	-0.049	-0.049	0.000	0.000	0.000	0.000
47	E	59	GLN	0	0.005	-0.005	18.175	-0.054	-0.054	0.000	0.000	0.000	0.000
48	E	60	ASP	-1	-0.836	-0.900	16.857	0.148	0.148	0.000	0.000	0.000	0.000
49	E	61	ARG	1	0.789	0.872	15.989	-0.167	-0.167	0.000	0.000	0.000	0.000
50	E	62	LEU	0	0.011	0.014	21.014	-0.019	-0.019	0.000	0.000	0.000	0.000
51	E	63	ALA	0	0.006	0.003	23.301	-0.015	-0.015	0.000	0.000	0.000	0.000
52	E	64	GLN	0	-0.019	-0.002	21.030	-0.004	-0.004	0.000	0.000	0.000	0.000
53	E	65	ALA	0	0.022	0.013	25.230	-0.010	-0.010	0.000	0.000	0.000	0.000
54	E	66	GLU	-1	-0.816	-0.899	27.186	0.071	0.071	0.000	0.000	0.000	0.000
55	E	67	GLN	0	-0.021	-0.007	28.602	-0.005	-0.005	0.000	0.000	0.000	0.000
56	E	68	GLN	0	-0.054	-0.043	26.688	-0.004	-0.004	0.000	0.000	0.000	0.000
57	E	69	VAL	0	-0.008	0.002	30.991	-0.005	-0.005	0.000	0.000	0.000	0.000
58	E	70	LYS	1	0.919	0.949	32.423	-0.070	-0.070	0.000	0.000	0.000	0.000
59	E	71	VAL	0	-0.050	-0.012	33.665	-0.004	-0.004	0.000	0.000	0.000	0.000
60	E	72	LEU	0	0.001	0.003	34.236	-0.004	-0.004	0.000	0.000	0.000	0.000
61	E	73	GLU	-1	-0.920	-0.966	36.835	0.052	0.052	0.000	0.000	0.000	0.000
62	E	74	GLY	0	0.000	-0.005	38.719	-0.002	-0.002	0.000	0.000	0.000	0.000
63	E	75	ASP	-1	-0.862	-0.933	39.431	0.023	0.023	0.000	0.000	0.000	0.000
64	E	76	LEU	0	-0.056	-0.014	41.386	-0.002	-0.002	0.000	0.000	0.000	0.000
65	E	77	LEU	0	-0.028	-0.018	42.984	-0.001	-0.001	0.000	0.000	0.000	0.000
66	E	78	ARG	1	0.747	0.867	41.804	-0.026	-0.026	0.000	0.000	0.000	0.000
67	E	79	PRO	0	-0.020	0.008	46.408	-0.001	-0.001	0.000	0.000	0.000	0.000

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