FMO DATABASE

FMODB ID: 49R1N

Calculation Name: 4ME7-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ME7

Chain ID: E

ChEMBL ID:

UniProt ID: P96621

Base Structure: X-ray

Registration Date: 2023-06-21

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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-387049.003998
FMO2-HF: Nuclear repulsion	354223.300097
FMO2-HF: Total energy	-32825.703901
FMO2-MP2: Total energy	-32917.184858

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:6:ALA)

Summations of interaction energy for fragment #1(E:6: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.
-5.98	-3.677	-0.027	-1.178	-1.099	-0.002

Interaction energy analysis for fragmet #1(E:6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.021

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	E	8	THR	0	0.007	0.016	3.823	-2.509	-0.294	-0.025	-1.165	-1.026	-0.002
4	E	9	GLU	-1	-0.920	-0.958	4.651	-1.607	-1.613	-0.001	-0.012	0.019	0.000
5	E	10	MET	0	-0.003	-0.004	6.832	0.249	0.249	0.000	0.000	0.000	0.000
6	E	11	LYS	1	0.947	0.968	9.725	0.123	0.123	0.000	0.000	0.000	0.000
7	E	12	ILE	0	0.007	0.006	11.761	0.057	0.057	0.000	0.000	0.000	0.000
8	E	13	SER	0	0.014	-0.002	14.432	-0.045	-0.045	0.000	0.000	0.000	0.000
9	E	14	LEU	0	-0.024	-0.003	14.646	0.025	0.025	0.000	0.000	0.000	0.000
10	E	15	PRO	0	0.040	0.012	18.532	-0.021	-0.021	0.000	0.000	0.000	0.000
11	E	16	GLU	-1	-0.890	-0.949	21.135	-0.017	-0.017	0.000	0.000	0.000	0.000
12	E	17	ASN	0	0.031	0.002	22.830	-0.006	-0.006	0.000	0.000	0.000	0.000
13	E	18	LEU	0	0.016	0.016	18.990	0.001	0.001	0.000	0.000	0.000	0.000
14	E	19	VAL	0	-0.009	-0.007	16.696	0.008	0.008	0.000	0.000	0.000	0.000
15	E	20	ALA	0	0.029	0.021	19.024	-0.010	-0.010	0.000	0.000	0.000	0.000
16	E	21	GLU	-1	-0.946	-0.960	21.944	0.073	0.073	0.000	0.000	0.000	0.000
17	E	22	LEU	0	-0.058	-0.029	14.064	0.006	0.006	0.000	0.000	0.000	0.000
18	E	23	ASP	-1	-0.752	-0.864	16.949	-0.072	-0.072	0.000	0.000	0.000	0.000
19	E	24	GLY	0	0.013	0.023	18.653	-0.013	-0.013	0.000	0.000	0.000	0.000
20	E	25	VAL	0	-0.065	-0.047	17.284	-0.006	-0.006	0.000	0.000	0.000	0.000
21	E	26	ALA	0	0.005	0.015	15.626	0.006	0.006	0.000	0.000	0.000	0.000
22	E	27	MET	0	-0.006	-0.013	17.228	-0.013	-0.013	0.000	0.000	0.000	0.000
23	E	28	ARG	1	0.870	0.940	20.066	-0.066	-0.066	0.000	0.000	0.000	0.000
24	E	29	GLU	-1	-0.877	-0.932	17.561	0.108	0.108	0.000	0.000	0.000	0.000
25	E	30	LYS	1	0.879	0.947	17.384	0.025	0.025	0.000	0.000	0.000	0.000
26	E	31	ARG	1	0.870	0.946	12.312	-0.147	-0.147	0.000	0.000	0.000	0.000
27	E	32	SER	0	0.018	0.012	9.649	-0.034	-0.034	0.000	0.000	0.000	0.000
28	E	33	ARG	1	0.900	0.888	11.620	0.160	0.160	0.000	0.000	0.000	0.000
29	E	34	ASN	0	-0.020	-0.002	4.713	0.071	0.165	-0.001	-0.001	-0.092	0.000
30	E	35	GLU	-1	-0.808	-0.918	7.334	0.231	0.231	0.000	0.000	0.000	0.000
31	E	36	LEU	0	0.017	0.012	8.304	0.189	0.189	0.000	0.000	0.000	0.000
32	E	37	ILE	0	0.004	-0.008	9.560	0.089	0.089	0.000	0.000	0.000	0.000
33	E	38	SER	0	0.004	0.012	4.972	0.107	0.107	0.000	0.000	0.000	0.000
34	E	39	GLN	0	0.000	-0.005	7.916	0.071	0.071	0.000	0.000	0.000	0.000
35	E	40	ALA	0	0.019	0.015	10.574	-0.023	-0.023	0.000	0.000	0.000	0.000
36	E	41	VAL	0	0.008	-0.001	10.134	-0.049	-0.049	0.000	0.000	0.000	0.000
37	E	42	ARG	1	0.934	0.970	6.322	-1.970	-1.970	0.000	0.000	0.000	0.000
38	E	43	ALA	0	0.042	0.032	11.939	-0.085	-0.085	0.000	0.000	0.000	0.000
39	E	44	TYR	0	0.041	0.035	15.274	-0.078	-0.078	0.000	0.000	0.000	0.000
40	E	45	VAL	0	0.046	0.011	13.097	-0.062	-0.062	0.000	0.000	0.000	0.000
41	E	46	SER	0	-0.016	-0.010	14.396	-0.044	-0.044	0.000	0.000	0.000	0.000
42	E	47	GLU	-1	-0.821	-0.873	16.533	0.219	0.219	0.000	0.000	0.000	0.000
43	E	48	ARG	1	0.875	0.931	18.699	-0.326	-0.326	0.000	0.000	0.000	0.000
44	E	49	THR	0	0.001	-0.005	17.022	-0.029	-0.029	0.000	0.000	0.000	0.000
45	E	50	THR	0	-0.024	-0.023	19.621	-0.039	-0.039	0.000	0.000	0.000	0.000
46	E	51	ARG	1	0.838	0.884	21.830	-0.263	-0.263	0.000	0.000	0.000	0.000
47	E	52	HIS	0	0.011	0.026	22.557	-0.024	-0.024	0.000	0.000	0.000	0.000
48	E	53	ASN	0	0.050	0.008	20.923	-0.026	-0.026	0.000	0.000	0.000	0.000
49	E	54	ARG	1	0.913	0.949	24.856	-0.239	-0.239	0.000	0.000	0.000	0.000
50	E	55	ASP	-1	-0.799	-0.861	27.486	0.139	0.139	0.000	0.000	0.000	0.000
51	E	56	LEU	0	0.008	0.001	25.571	-0.013	-0.013	0.000	0.000	0.000	0.000
52	E	57	MET	0	-0.025	-0.007	28.118	-0.003	-0.003	0.000	0.000	0.000	0.000
53	E	58	ARG	1	0.847	0.909	30.632	-0.143	-0.143	0.000	0.000	0.000	0.000
54	E	59	ARG	1	0.882	0.931	31.287	-0.151	-0.151	0.000	0.000	0.000	0.000
55	E	60	GLY	0	0.086	0.050	33.151	-0.007	-0.007	0.000	0.000	0.000	0.000
56	E	61	TYR	0	0.009	-0.012	32.924	-0.004	-0.004	0.000	0.000	0.000	0.000
57	E	62	MET	0	-0.074	-0.039	36.646	-0.004	-0.004	0.000	0.000	0.000	0.000
58	E	63	GLU	-1	-0.935	-0.958	36.100	0.108	0.108	0.000	0.000	0.000	0.000
59	E	64	MET	0	-0.016	-0.005	37.194	-0.005	-0.005	0.000	0.000	0.000	0.000
60	E	65	ALA	0	-0.010	0.008	40.075	-0.004	-0.004	0.000	0.000	0.000	0.000
61	E	66	LYS	1	0.973	0.978	42.764	-0.065	-0.065	0.000	0.000	0.000	0.000
62	E	67	ILE	0	0.012	0.003	41.555	-0.004	-0.004	0.000	0.000	0.000	0.000
63	E	68	ASN	0	0.020	-0.012	40.092	0.000	0.000	0.000	0.000	0.000	0.000
64	E	69	LEU	0	0.017	0.025	43.451	-0.001	-0.001	0.000	0.000	0.000	0.000
65	E	70	ASN	0	-0.022	-0.008	46.630	-0.004	-0.004	0.000	0.000	0.000	0.000
66	E	71	ILE	0	0.024	-0.001	43.109	-0.002	-0.002	0.000	0.000	0.000	0.000
67	E	72	SER	0	-0.032	0.002	45.857	0.000	0.000	0.000	0.000	0.000	0.000
68	E	73	SER	0	-0.050	-0.024	47.577	-0.002	-0.002	0.000	0.000	0.000	0.000
69	E	74	GLU	-1	-0.988	-1.001	50.348	0.053	0.053	0.000	0.000	0.000	0.000
70	E	75	ALA	0	-0.004	0.002	48.968	-0.002	-0.002	0.000	0.000	0.000	0.000
71	E	76	HIS	0	-0.054	-0.027	51.125	-0.002	-0.002	0.000	0.000	0.000	0.000
72	E	77	PHE	0	-0.001	-0.009	52.470	0.000	0.000	0.000	0.000	0.000	0.000
73	E	78	ALA	0	-0.005	-0.005	51.898	-0.001	-0.001	0.000	0.000	0.000	0.000
74	E	79	GLU	-1	-0.900	-0.948	47.946	0.061	0.061	0.000	0.000	0.000	0.000
75	E	80	CYS	0	-0.061	-0.039	51.600	0.000	0.000	0.000	0.000	0.000	0.000
76	E	81	GLU	-1	-0.926	-0.942	54.716	0.038	0.038	0.000	0.000	0.000	0.000
77	E	82	ALA	0	-0.109	-0.043	51.767	-0.001	-0.001	0.000	0.000	0.000	0.000
78	E	83	GLU	-1	-1.010	-0.997	52.615	0.044	0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:6:ALA)