FMO DATABASE

FMODB ID: K9743

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

Total energy (hartree)

FMO2-HF: Electronic energy	-386703.950513
FMO2-HF: Nuclear repulsion	353878.937329
FMO2-HF: Total energy	-32825.013184
FMO2-MP2: Total energy	-32916.522066

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.
-6.509	-4.181	-0.023	-1.152	-1.151	-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 : -0.015

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	0.003	0.013	3.823	-2.522	-0.355	-0.021	-1.135	-1.010	-0.002
4	E	9	GLU	-1	-0.893	-0.948	4.619	-1.920	-1.892	-0.001	-0.015	-0.012	0.000
5	E	10	MET	0	-0.026	-0.013	6.807	0.269	0.269	0.000	0.000	0.000	0.000
6	E	11	LYS	1	0.942	0.970	9.673	0.128	0.128	0.000	0.000	0.000	0.000
7	E	12	ILE	0	0.010	0.006	11.500	0.060	0.060	0.000	0.000	0.000	0.000
8	E	13	SER	0	0.008	-0.026	14.413	-0.045	-0.045	0.000	0.000	0.000	0.000
9	E	14	LEU	0	-0.028	0.012	14.652	0.025	0.025	0.000	0.000	0.000	0.000
10	E	15	PRO	0	0.043	0.017	18.521	-0.022	-0.022	0.000	0.000	0.000	0.000
11	E	16	GLU	-1	-0.857	-0.940	21.129	-0.024	-0.024	0.000	0.000	0.000	0.000
12	E	17	ASN	0	0.021	0.003	22.830	-0.008	-0.008	0.000	0.000	0.000	0.000
13	E	18	LEU	0	0.014	0.013	18.929	0.002	0.002	0.000	0.000	0.000	0.000
14	E	19	VAL	0	-0.026	-0.010	17.237	0.007	0.007	0.000	0.000	0.000	0.000
15	E	20	ALA	0	0.035	0.021	19.025	-0.010	-0.010	0.000	0.000	0.000	0.000
16	E	21	GLU	-1	-0.949	-0.961	21.838	0.068	0.068	0.000	0.000	0.000	0.000
17	E	22	LEU	0	-0.065	-0.029	14.057	0.005	0.005	0.000	0.000	0.000	0.000
18	E	23	ASP	-1	-0.773	-0.905	17.094	-0.086	-0.086	0.000	0.000	0.000	0.000
19	E	24	GLY	0	0.015	0.025	18.643	-0.012	-0.012	0.000	0.000	0.000	0.000
20	E	25	VAL	0	-0.071	-0.051	17.363	-0.005	-0.005	0.000	0.000	0.000	0.000
21	E	26	ALA	0	0.010	0.013	15.632	0.007	0.007	0.000	0.000	0.000	0.000
22	E	27	MET	0	-0.017	-0.016	17.222	-0.012	-0.012	0.000	0.000	0.000	0.000
23	E	28	ARG	1	0.928	0.976	20.070	-0.049	-0.049	0.000	0.000	0.000	0.000
24	E	29	GLU	-1	-0.932	-0.960	17.316	0.121	0.121	0.000	0.000	0.000	0.000
25	E	30	LYS	1	0.906	0.963	17.383	0.032	0.032	0.000	0.000	0.000	0.000
26	E	31	ARG	1	0.883	0.946	12.308	-0.158	-0.158	0.000	0.000	0.000	0.000
27	E	32	SER	0	0.047	0.022	9.682	-0.028	-0.028	0.000	0.000	0.000	0.000
28	E	33	ARG	1	0.918	0.927	11.547	0.176	0.176	0.000	0.000	0.000	0.000
29	E	34	ASN	0	-0.016	-0.001	4.774	-0.251	-0.118	-0.001	-0.002	-0.129	0.000
30	E	35	GLU	-1	-0.861	-0.931	7.336	0.230	0.230	0.000	0.000	0.000	0.000
31	E	36	LEU	0	0.010	0.005	8.305	0.197	0.197	0.000	0.000	0.000	0.000
32	E	37	ILE	0	-0.004	-0.013	9.382	0.088	0.088	0.000	0.000	0.000	0.000
33	E	38	SER	0	-0.024	-0.009	5.583	0.136	0.136	0.000	0.000	0.000	0.000
34	E	39	GLN	0	0.027	0.007	7.936	0.086	0.086	0.000	0.000	0.000	0.000
35	E	40	ALA	0	0.004	0.007	10.598	-0.023	-0.023	0.000	0.000	0.000	0.000
36	E	41	VAL	0	0.003	-0.003	10.163	-0.049	-0.049	0.000	0.000	0.000	0.000
37	E	42	ARG	1	0.957	0.985	6.258	-1.923	-1.923	0.000	0.000	0.000	0.000
38	E	43	ALA	0	0.036	0.020	11.957	-0.086	-0.086	0.000	0.000	0.000	0.000
39	E	44	TYR	0	0.042	0.038	15.311	-0.079	-0.079	0.000	0.000	0.000	0.000
40	E	45	VAL	0	0.043	0.008	12.977	-0.064	-0.064	0.000	0.000	0.000	0.000
41	E	46	SER	0	0.000	0.001	14.318	-0.057	-0.057	0.000	0.000	0.000	0.000
42	E	47	GLU	-1	-0.895	-0.933	16.540	0.230	0.230	0.000	0.000	0.000	0.000
43	E	48	ARG	1	0.874	0.923	18.720	-0.330	-0.330	0.000	0.000	0.000	0.000
44	E	49	THR	0	0.004	0.003	16.978	-0.030	-0.030	0.000	0.000	0.000	0.000
45	E	50	THR	0	-0.003	-0.006	19.608	-0.040	-0.040	0.000	0.000	0.000	0.000
46	E	51	ARG	1	0.879	0.928	21.830	-0.269	-0.269	0.000	0.000	0.000	0.000
47	E	52	HIS	0	0.023	0.030	22.553	-0.026	-0.026	0.000	0.000	0.000	0.000
48	E	53	ASN	0	0.047	0.009	20.785	-0.027	-0.027	0.000	0.000	0.000	0.000
49	E	54	ARG	1	0.919	0.953	24.889	-0.247	-0.247	0.000	0.000	0.000	0.000
50	E	55	ASP	-1	-0.815	-0.863	27.478	0.143	0.143	0.000	0.000	0.000	0.000
51	E	56	LEU	0	0.009	-0.001	25.644	-0.014	-0.014	0.000	0.000	0.000	0.000
52	E	57	MET	0	-0.025	-0.006	28.062	-0.004	-0.004	0.000	0.000	0.000	0.000
53	E	58	ARG	1	0.874	0.923	30.619	-0.144	-0.144	0.000	0.000	0.000	0.000
54	E	59	ARG	1	0.873	0.918	31.085	-0.154	-0.154	0.000	0.000	0.000	0.000
55	E	60	GLY	0	0.079	0.044	33.125	-0.007	-0.007	0.000	0.000	0.000	0.000
56	E	61	TYR	0	0.018	-0.006	33.221	-0.004	-0.004	0.000	0.000	0.000	0.000
57	E	62	MET	0	-0.077	-0.041	36.631	-0.004	-0.004	0.000	0.000	0.000	0.000
58	E	63	GLU	-1	-0.952	-0.962	36.365	0.108	0.108	0.000	0.000	0.000	0.000
59	E	64	MET	0	-0.014	-0.002	37.165	-0.006	-0.006	0.000	0.000	0.000	0.000
60	E	65	ALA	0	0.000	0.012	40.064	-0.004	-0.004	0.000	0.000	0.000	0.000
61	E	66	LYS	1	0.968	0.976	42.747	-0.067	-0.067	0.000	0.000	0.000	0.000
62	E	67	ILE	0	0.008	0.002	41.526	-0.004	-0.004	0.000	0.000	0.000	0.000
63	E	68	ASN	0	0.018	-0.015	39.858	0.000	0.000	0.000	0.000	0.000	0.000
64	E	69	LEU	0	0.013	0.022	43.438	-0.001	-0.001	0.000	0.000	0.000	0.000
65	E	70	ASN	0	-0.035	-0.014	46.619	-0.004	-0.004	0.000	0.000	0.000	0.000
66	E	71	ILE	0	0.072	0.021	43.495	-0.002	-0.002	0.000	0.000	0.000	0.000
67	E	72	SER	0	-0.044	-0.007	45.840	-0.001	-0.001	0.000	0.000	0.000	0.000
68	E	73	SER	0	-0.034	-0.015	47.572	-0.002	-0.002	0.000	0.000	0.000	0.000
69	E	74	GLU	-1	-1.004	-1.008	50.333	0.055	0.055	0.000	0.000	0.000	0.000
70	E	75	ALA	0	-0.006	0.007	48.986	-0.002	-0.002	0.000	0.000	0.000	0.000
71	E	76	HIS	0	-0.017	0.000	51.120	-0.002	-0.002	0.000	0.000	0.000	0.000
72	E	77	PHE	0	-0.001	-0.015	52.470	0.000	0.000	0.000	0.000	0.000	0.000
73	E	78	ALA	0	-0.002	-0.004	51.877	-0.001	-0.001	0.000	0.000	0.000	0.000
74	E	79	GLU	-1	-0.945	-0.978	47.778	0.064	0.064	0.000	0.000	0.000	0.000
75	E	80	CYS	0	-0.098	-0.049	51.608	-0.001	-0.001	0.000	0.000	0.000	0.000
76	E	81	GLU	-1	-0.887	-0.931	54.726	0.040	0.040	0.000	0.000	0.000	0.000
77	E	82	ALA	0	-0.107	-0.035	51.727	-0.001	-0.001	0.000	0.000	0.000	0.000
78	E	83	GLU	-1	-1.021	-1.007	52.633	0.045	0.045	0.000	0.000	0.000	0.000

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