FMO DATABASE

FMODB ID: 5J4ZZ

Calculation Name: 4HJG-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HJG

Chain ID: E

ChEMBL ID:

UniProt ID: P0A015

Base Structure: X-ray

Registration Date: 2023-09-23

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	62
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-327390.291962
FMO2-HF: Nuclear repulsion	303868.347595
FMO2-HF: Total energy	-23521.944367
FMO2-MP2: Total energy	-23591.278629

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:20:GLU)

Summations of interaction energy for fragment #1(E:20:GLU)

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.
29.874	37.924	4.923	-4.979	-7.994	0.006

Interaction energy analysis for fragmet #1(E:20:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.004 / q_NPA : -1.006

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	22	THR	0	-0.047	-0.029	2.998	5.635	8.219	0.236	-1.205	-1.616	0.000
4	E	23	ILE	0	0.033	0.033	5.138	-3.801	-3.749	-0.001	-0.005	-0.045	0.000
5	E	24	LYS	1	0.850	0.917	8.449	-25.992	-25.992	0.000	0.000	0.000	0.000
6	E	25	VAL	0	0.029	0.010	11.210	-1.291	-1.291	0.000	0.000	0.000	0.000
7	E	26	ASN	0	-0.007	-0.007	14.333	0.445	0.445	0.000	0.000	0.000	0.000
8	E	27	LEU	0	-0.027	-0.019	17.121	-0.325	-0.325	0.000	0.000	0.000	0.000
9	E	28	ILE	0	0.032	0.006	19.997	-0.452	-0.452	0.000	0.000	0.000	0.000
10	E	29	PHE	0	0.021	0.002	21.956	-0.197	-0.197	0.000	0.000	0.000	0.000
11	E	30	ALA	0	0.009	0.007	26.334	-0.249	-0.249	0.000	0.000	0.000	0.000
12	E	31	ASP	-1	-0.864	-0.923	29.403	10.512	10.512	0.000	0.000	0.000	0.000
13	E	32	GLY	0	-0.014	-0.009	28.807	-0.213	-0.213	0.000	0.000	0.000	0.000
14	E	33	LYS	1	0.838	0.915	26.331	-10.389	-10.389	0.000	0.000	0.000	0.000
15	E	34	ILE	0	0.003	0.001	21.365	0.193	0.193	0.000	0.000	0.000	0.000
16	E	35	GLN	0	-0.043	-0.014	19.396	0.507	0.507	0.000	0.000	0.000	0.000
17	E	36	THR	0	0.022	0.019	15.660	-0.301	-0.301	0.000	0.000	0.000	0.000
18	E	37	ALA	0	-0.049	-0.019	13.339	-0.001	-0.001	0.000	0.000	0.000	0.000
19	E	38	GLU	-1	-0.818	-0.897	8.091	33.936	33.936	0.000	0.000	0.000	0.000
20	E	39	PHE	0	-0.017	-0.003	8.015	-0.150	-0.150	0.000	0.000	0.000	0.000
21	E	40	LYS	1	0.855	0.907	2.702	-60.595	-56.989	1.108	-2.179	-2.535	0.027
22	E	41	GLY	0	0.059	0.042	2.416	-4.188	-3.308	1.387	-0.607	-1.660	0.001
23	E	42	THR	0	-0.018	-0.030	2.569	0.114	0.990	2.194	-0.987	-2.083	-0.022
24	E	43	PHE	0	0.023	0.012	3.978	-1.034	-0.982	-0.001	0.004	-0.055	0.000
25	E	44	GLU	-1	-0.873	-0.942	6.344	25.401	25.401	0.000	0.000	0.000	0.000
26	E	45	GLU	-1	-0.860	-0.912	5.848	38.112	38.112	0.000	0.000	0.000	0.000
27	E	46	ALA	0	-0.005	0.004	5.559	-1.840	-1.840	0.000	0.000	0.000	0.000
28	E	47	THR	0	0.019	-0.010	7.550	-2.947	-2.947	0.000	0.000	0.000	0.000
29	E	48	ALA	0	-0.034	-0.014	10.975	-1.775	-1.775	0.000	0.000	0.000	0.000
30	E	49	GLU	-1	-0.823	-0.898	9.749	21.139	21.139	0.000	0.000	0.000	0.000
31	E	50	ALA	0	0.021	0.029	11.455	-1.549	-1.549	0.000	0.000	0.000	0.000
32	E	51	TYR	0	0.018	-0.010	13.092	-1.492	-1.492	0.000	0.000	0.000	0.000
33	E	52	ARG	1	0.783	0.883	14.155	-21.337	-21.337	0.000	0.000	0.000	0.000
34	E	53	TYR	0	-0.017	-0.017	14.867	-1.147	-1.147	0.000	0.000	0.000	0.000
35	E	54	ALA	0	0.029	0.019	16.806	-1.009	-1.009	0.000	0.000	0.000	0.000
36	E	55	ALA	0	0.021	0.004	19.152	-0.968	-0.968	0.000	0.000	0.000	0.000
37	E	56	LEU	0	-0.066	-0.038	19.516	-0.918	-0.918	0.000	0.000	0.000	0.000
38	E	57	LEU	0	0.009	0.006	19.736	-0.747	-0.747	0.000	0.000	0.000	0.000
39	E	58	ALA	0	0.047	0.025	22.653	-0.647	-0.647	0.000	0.000	0.000	0.000
40	E	59	LYS	1	0.857	0.944	24.093	-13.417	-13.417	0.000	0.000	0.000	0.000
41	E	60	VAL	0	-0.038	-0.015	26.463	-0.458	-0.458	0.000	0.000	0.000	0.000
42	E	61	ASN	0	-0.063	-0.041	25.047	-0.577	-0.577	0.000	0.000	0.000	0.000
43	E	62	GLY	0	0.037	0.033	27.811	-0.159	-0.159	0.000	0.000	0.000	0.000
44	E	63	GLU	-1	-0.956	-0.986	26.850	10.954	10.954	0.000	0.000	0.000	0.000
45	E	64	TYR	0	0.014	0.000	20.382	0.097	0.097	0.000	0.000	0.000	0.000
46	E	65	THR	0	0.025	0.014	24.093	-0.321	-0.321	0.000	0.000	0.000	0.000
47	E	66	ALA	0	-0.031	-0.025	18.666	0.274	0.274	0.000	0.000	0.000	0.000
48	E	67	ASP	-1	-0.918	-0.939	20.581	12.686	12.686	0.000	0.000	0.000	0.000
49	E	68	LEU	0	-0.033	-0.026	15.435	0.776	0.776	0.000	0.000	0.000	0.000
50	E	69	GLU	-1	-0.877	-0.942	16.595	13.951	13.951	0.000	0.000	0.000	0.000
51	E	70	ASP	-1	-0.905	-0.966	13.366	20.844	20.844	0.000	0.000	0.000	0.000
52	E	71	GLY	0	-0.001	-0.001	13.761	1.186	1.186	0.000	0.000	0.000	0.000
53	E	72	GLY	0	-0.007	-0.003	13.213	0.581	0.581	0.000	0.000	0.000	0.000
54	E	73	ASN	0	-0.064	-0.033	9.112	3.345	3.345	0.000	0.000	0.000	0.000
55	E	74	HIS	0	-0.026	-0.012	10.901	2.433	2.433	0.000	0.000	0.000	0.000
56	E	75	MET	0	-0.013	-0.002	12.563	-1.098	-1.098	0.000	0.000	0.000	0.000
57	E	76	ASN	0	-0.016	-0.003	15.930	0.526	0.526	0.000	0.000	0.000	0.000
58	E	77	ILE	0	0.036	0.011	16.341	-0.410	-0.410	0.000	0.000	0.000	0.000
59	E	78	LYS	1	0.914	0.971	20.310	-11.096	-11.096	0.000	0.000	0.000	0.000
60	E	79	PHE	0	-0.001	-0.005	20.483	0.025	0.025	0.000	0.000	0.000	0.000
61	E	80	ALA	0	-0.062	-0.026	26.043	-0.317	-0.317	0.000	0.000	0.000	0.000
62	E	81	GLY	0	-0.019	-0.004	29.443	-0.391	-0.391	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:20:GLU)