FMO DATABASE

FMODB ID: 2JRJR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-333771.462257
FMO2-HF: Nuclear repulsion	307663.193694
FMO2-HF: Total energy	-26108.268564
FMO2-MP2: Total energy	-26184.166429

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.
-0.102	1.258	0.001	-0.587	-0.774	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 : 0.017 / q_NPA : -0.001

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	0.038	0.014	3.816	-1.553	-0.358	0.001	-0.559	-0.636	0.002
4	E	16	LEU	0	-0.006	0.015	6.317	0.670	0.670	0.000	0.000	0.000	0.000
5	E	17	PRO	0	0.030	0.029	7.534	-0.125	-0.125	0.000	0.000	0.000	0.000
6	E	18	GLN	0	0.020	-0.007	11.100	-0.034	-0.034	0.000	0.000	0.000	0.000
7	E	19	ASP	-1	-0.847	-0.885	13.800	0.095	0.095	0.000	0.000	0.000	0.000
8	E	20	PHE	0	0.047	-0.005	15.776	0.029	0.029	0.000	0.000	0.000	0.000
9	E	21	GLU	-1	-0.887	-0.924	17.479	0.148	0.148	0.000	0.000	0.000	0.000
10	E	22	THR	0	-0.042	-0.066	13.040	0.038	0.038	0.000	0.000	0.000	0.000
11	E	23	ALA	0	-0.039	-0.013	12.700	0.074	0.074	0.000	0.000	0.000	0.000
12	E	24	LEU	0	0.049	0.019	13.732	0.055	0.055	0.000	0.000	0.000	0.000
13	E	25	ALA	0	0.042	0.037	16.263	0.032	0.032	0.000	0.000	0.000	0.000
14	E	26	GLU	-1	-0.834	-0.921	8.114	1.392	1.392	0.000	0.000	0.000	0.000
15	E	27	LEU	0	-0.025	-0.028	12.688	0.088	0.088	0.000	0.000	0.000	0.000
16	E	28	GLU	-1	-0.921	-0.958	13.632	0.229	0.229	0.000	0.000	0.000	0.000
17	E	29	SER	0	-0.023	-0.017	14.095	-0.004	-0.004	0.000	0.000	0.000	0.000
18	E	30	LEU	0	-0.033	-0.009	9.092	0.046	0.046	0.000	0.000	0.000	0.000
19	E	31	VAL	0	-0.017	-0.013	13.357	-0.014	-0.014	0.000	0.000	0.000	0.000
20	E	32	SER	0	-0.002	0.005	16.163	-0.018	-0.018	0.000	0.000	0.000	0.000
21	E	33	ALA	0	-0.003	-0.006	14.351	-0.016	-0.016	0.000	0.000	0.000	0.000
22	E	34	MET	0	-0.073	-0.027	12.929	-0.033	-0.033	0.000	0.000	0.000	0.000
23	E	35	GLU	-1	-0.943	-0.973	16.450	0.190	0.190	0.000	0.000	0.000	0.000
24	E	36	ASN	0	-0.061	-0.040	18.292	-0.050	-0.050	0.000	0.000	0.000	0.000
25	E	37	GLY	0	-0.017	0.004	19.158	-0.013	-0.013	0.000	0.000	0.000	0.000
26	E	38	THR	0	-0.042	-0.020	19.131	-0.003	-0.003	0.000	0.000	0.000	0.000
27	E	39	LEU	0	-0.013	0.001	13.029	0.010	0.010	0.000	0.000	0.000	0.000
28	E	40	PRO	0	0.021	0.010	14.634	-0.041	-0.041	0.000	0.000	0.000	0.000
29	E	41	LEU	0	0.032	0.014	14.470	0.042	0.042	0.000	0.000	0.000	0.000
30	E	42	GLU	-1	-0.864	-0.943	9.314	0.163	0.163	0.000	0.000	0.000	0.000
31	E	43	GLN	0	0.015	-0.010	9.702	0.046	0.046	0.000	0.000	0.000	0.000
32	E	44	SER	0	0.052	0.031	10.262	0.112	0.112	0.000	0.000	0.000	0.000
33	E	45	LEU	0	-0.022	-0.006	11.365	0.004	0.004	0.000	0.000	0.000	0.000
34	E	46	SER	0	-0.054	-0.028	5.690	-0.029	-0.029	0.000	0.000	0.000	0.000
35	E	47	ALA	0	0.049	0.019	7.341	0.102	0.102	0.000	0.000	0.000	0.000
36	E	48	TYR	0	0.029	0.014	9.326	-0.061	-0.061	0.000	0.000	0.000	0.000
37	E	49	ARG	1	0.915	0.955	6.871	0.046	0.046	0.000	0.000	0.000	0.000
38	E	50	ARG	1	0.754	0.868	3.764	-1.288	-1.123	0.000	-0.028	-0.138	0.000
39	E	51	GLY	0	0.057	0.021	7.100	-0.062	-0.062	0.000	0.000	0.000	0.000
40	E	52	VAL	0	-0.010	-0.007	10.773	-0.060	-0.060	0.000	0.000	0.000	0.000
41	E	53	GLU	-1	-0.972	-0.983	7.343	-0.302	-0.302	0.000	0.000	0.000	0.000
42	E	54	LEU	0	-0.009	-0.011	9.052	-0.030	-0.030	0.000	0.000	0.000	0.000
43	E	55	ALA	0	0.023	0.014	11.332	-0.031	-0.031	0.000	0.000	0.000	0.000
44	E	56	ARG	1	0.951	0.980	12.990	0.129	0.129	0.000	0.000	0.000	0.000
45	E	57	VAL	0	-0.019	0.008	11.665	-0.022	-0.022	0.000	0.000	0.000	0.000
46	E	58	CYS	0	-0.045	-0.025	14.655	-0.005	-0.005	0.000	0.000	0.000	0.000
47	E	59	GLN	0	0.007	-0.011	17.270	-0.020	-0.020	0.000	0.000	0.000	0.000
48	E	60	ASP	-1	-0.899	-0.937	17.413	-0.076	-0.076	0.000	0.000	0.000	0.000
49	E	61	ARG	1	0.767	0.865	15.910	0.043	0.043	0.000	0.000	0.000	0.000
50	E	62	LEU	0	0.018	0.006	20.423	-0.002	-0.002	0.000	0.000	0.000	0.000
51	E	63	ALA	0	0.033	0.031	22.562	-0.002	-0.002	0.000	0.000	0.000	0.000
52	E	64	GLN	0	-0.005	0.004	20.938	-0.009	-0.009	0.000	0.000	0.000	0.000
53	E	65	ALA	0	0.019	0.011	24.674	-0.001	-0.001	0.000	0.000	0.000	0.000
54	E	66	GLU	-1	-0.896	-0.937	26.530	0.012	0.012	0.000	0.000	0.000	0.000
55	E	67	GLN	0	-0.046	-0.036	28.022	0.002	0.002	0.000	0.000	0.000	0.000
56	E	68	GLN	0	-0.058	-0.042	26.882	-0.005	-0.005	0.000	0.000	0.000	0.000
57	E	69	VAL	0	0.028	0.020	30.769	0.000	0.000	0.000	0.000	0.000	0.000
58	E	70	LYS	1	1.009	1.019	31.982	0.008	0.008	0.000	0.000	0.000	0.000
59	E	71	VAL	0	-0.052	-0.010	33.535	-0.001	-0.001	0.000	0.000	0.000	0.000
60	E	72	LEU	0	0.005	-0.002	33.636	0.000	0.000	0.000	0.000	0.000	0.000
61	E	73	GLU	-1	-0.915	-0.958	36.600	0.007	0.007	0.000	0.000	0.000	0.000
62	E	74	GLY	0	-0.062	-0.033	38.434	0.000	0.000	0.000	0.000	0.000	0.000
63	E	75	ASP	-1	-0.964	-1.003	39.034	-0.014	-0.014	0.000	0.000	0.000	0.000
64	E	76	LEU	0	-0.062	-0.016	40.915	0.000	0.000	0.000	0.000	0.000	0.000
65	E	77	LEU	0	-0.035	-0.030	42.085	0.000	0.000	0.000	0.000	0.000	0.000
66	E	78	ARG	1	0.871	0.945	41.563	0.011	0.011	0.000	0.000	0.000	0.000
67	E	79	PRO	0	0.003	0.024	45.682	-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)