FMO DATABASE

FMODB ID: LJ819

Calculation Name: 4JO7-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JO7

Chain ID: E

ChEMBL ID:

UniProt ID: Q7Z3B4

Base Structure: X-ray

Registration Date: 2023-06-20

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-519940.671838
FMO2-HF: Nuclear repulsion	484129.558998
FMO2-HF: Total energy	-35811.11284
FMO2-MP2: Total energy	-35915.503805

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:330:PRO)

Summations of interaction energy for fragment #1(E:330:PRO)

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.
-1.166	1.162	-0.003	-0.981	-1.344	0.005

Interaction energy analysis for fragmet #1(E:330:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.002

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	332	ASP	-1	-0.782	-0.887	3.659	-3.551	-1.467	-0.002	-0.964	-1.117	0.005
4	E	333	TYR	0	0.044	-0.007	4.215	0.320	0.564	-0.001	-0.017	-0.227	0.000
5	E	334	PHE	0	0.016	0.018	8.108	0.233	0.233	0.000	0.000	0.000	0.000
6	E	335	ARG	1	0.925	0.952	9.201	1.200	1.200	0.000	0.000	0.000	0.000
7	E	336	ILE	0	-0.019	-0.002	8.345	0.148	0.148	0.000	0.000	0.000	0.000
8	E	337	LEU	0	-0.018	-0.010	11.967	0.117	0.117	0.000	0.000	0.000	0.000
9	E	338	VAL	0	0.008	0.009	13.939	0.072	0.072	0.000	0.000	0.000	0.000
10	E	339	GLN	0	0.011	0.006	13.367	-0.031	-0.031	0.000	0.000	0.000	0.000
11	E	340	GLN	0	-0.017	-0.010	14.754	0.067	0.067	0.000	0.000	0.000	0.000
12	E	341	PHE	0	-0.009	0.008	18.222	0.043	0.043	0.000	0.000	0.000	0.000
13	E	342	GLU	-1	-0.921	-0.974	18.763	-0.373	-0.373	0.000	0.000	0.000	0.000
14	E	343	VAL	0	-0.021	-0.016	20.281	0.027	0.027	0.000	0.000	0.000	0.000
15	E	344	GLN	0	-0.014	-0.002	22.382	0.021	0.021	0.000	0.000	0.000	0.000
16	E	345	LEU	0	-0.033	-0.010	23.903	0.020	0.020	0.000	0.000	0.000	0.000
17	E	346	GLN	0	-0.009	-0.004	23.319	0.024	0.024	0.000	0.000	0.000	0.000
18	E	347	GLN	0	0.008	0.001	24.607	0.013	0.013	0.000	0.000	0.000	0.000
19	E	348	TYR	0	0.003	-0.011	27.723	0.013	0.013	0.000	0.000	0.000	0.000
20	E	349	ARG	1	0.763	0.880	29.945	0.116	0.116	0.000	0.000	0.000	0.000
21	E	350	GLN	0	-0.026	-0.022	31.432	0.012	0.012	0.000	0.000	0.000	0.000
22	E	351	GLN	0	0.022	0.014	30.752	0.003	0.003	0.000	0.000	0.000	0.000
23	E	352	ILE	0	-0.049	-0.033	33.570	0.006	0.006	0.000	0.000	0.000	0.000
24	E	353	GLU	-1	-0.843	-0.918	35.854	-0.100	-0.100	0.000	0.000	0.000	0.000
25	E	354	GLU	-1	-0.949	-0.982	36.600	-0.063	-0.063	0.000	0.000	0.000	0.000
26	E	355	LEU	0	-0.046	-0.027	37.949	0.005	0.005	0.000	0.000	0.000	0.000
27	E	356	GLU	-1	-0.750	-0.845	38.571	-0.087	-0.087	0.000	0.000	0.000	0.000
28	E	357	ASN	0	-0.008	0.004	41.455	0.003	0.003	0.000	0.000	0.000	0.000
29	E	358	HIS	0	-0.013	0.007	42.707	0.004	0.004	0.000	0.000	0.000	0.000
30	E	359	LEU	0	-0.078	-0.026	43.411	0.002	0.002	0.000	0.000	0.000	0.000
31	E	360	ALA	0	0.008	0.013	46.316	0.002	0.002	0.000	0.000	0.000	0.000
32	E	361	THR	0	-0.013	-0.021	48.091	0.004	0.004	0.000	0.000	0.000	0.000
33	E	362	GLN	0	-0.067	-0.039	48.571	0.000	0.000	0.000	0.000	0.000	0.000
34	E	363	ALA	0	-0.038	-0.024	49.673	-0.002	-0.002	0.000	0.000	0.000	0.000
35	E	364	ASN	0	0.014	-0.002	51.133	0.003	0.003	0.000	0.000	0.000	0.000
36	E	365	ASN	0	-0.025	-0.019	52.744	0.000	0.000	0.000	0.000	0.000	0.000
37	E	366	SER	0	0.015	-0.005	53.275	-0.001	-0.001	0.000	0.000	0.000	0.000
38	E	367	HIS	0	-0.007	0.008	51.724	0.000	0.000	0.000	0.000	0.000	0.000
39	E	368	ILE	0	-0.015	0.010	47.733	-0.002	-0.002	0.000	0.000	0.000	0.000
40	E	369	THR	0	-0.022	-0.037	48.366	0.002	0.002	0.000	0.000	0.000	0.000
41	E	370	PRO	0	0.060	0.018	45.898	-0.003	-0.003	0.000	0.000	0.000	0.000
42	E	371	GLN	0	0.023	0.020	44.029	-0.003	-0.003	0.000	0.000	0.000	0.000
43	E	372	ASP	-1	-0.815	-0.884	43.221	-0.072	-0.072	0.000	0.000	0.000	0.000
44	E	373	LEU	0	-0.030	-0.021	42.755	-0.004	-0.004	0.000	0.000	0.000	0.000
45	E	374	SER	0	-0.005	-0.011	39.652	-0.006	-0.006	0.000	0.000	0.000	0.000
46	E	375	MET	0	-0.015	-0.008	38.327	-0.006	-0.006	0.000	0.000	0.000	0.000
47	E	376	ALA	0	-0.018	-0.005	38.530	-0.006	-0.006	0.000	0.000	0.000	0.000
48	E	377	MET	0	0.033	0.025	35.290	-0.008	-0.008	0.000	0.000	0.000	0.000
49	E	378	GLN	0	0.025	-0.003	31.185	-0.003	-0.003	0.000	0.000	0.000	0.000
50	E	379	LYS	1	0.866	0.923	33.060	0.096	0.096	0.000	0.000	0.000	0.000
51	E	380	ILE	0	0.026	0.015	32.144	-0.009	-0.009	0.000	0.000	0.000	0.000
52	E	381	TYR	0	0.028	0.012	28.666	-0.011	-0.011	0.000	0.000	0.000	0.000
53	E	382	GLN	0	-0.009	0.005	28.430	-0.013	-0.013	0.000	0.000	0.000	0.000
54	E	383	THR	0	-0.014	-0.002	28.293	-0.012	-0.012	0.000	0.000	0.000	0.000
55	E	384	PHE	0	0.008	0.001	26.038	-0.012	-0.012	0.000	0.000	0.000	0.000
56	E	385	VAL	0	0.001	0.005	23.975	-0.020	-0.020	0.000	0.000	0.000	0.000
57	E	386	ALA	0	-0.018	-0.006	23.245	-0.027	-0.027	0.000	0.000	0.000	0.000
58	E	387	LEU	0	0.011	0.000	23.369	-0.021	-0.021	0.000	0.000	0.000	0.000
59	E	388	ALA	0	0.020	0.019	19.939	-0.019	-0.019	0.000	0.000	0.000	0.000
60	E	389	ALA	0	0.039	0.019	18.791	-0.047	-0.047	0.000	0.000	0.000	0.000
61	E	390	GLN	0	-0.014	-0.015	18.912	-0.031	-0.031	0.000	0.000	0.000	0.000
62	E	391	LEU	0	0.025	0.023	17.977	-0.018	-0.018	0.000	0.000	0.000	0.000
63	E	392	GLN	0	-0.004	-0.005	11.429	-0.006	-0.006	0.000	0.000	0.000	0.000
64	E	393	SER	0	-0.061	-0.044	14.549	-0.058	-0.058	0.000	0.000	0.000	0.000
65	E	394	ILE	0	0.039	0.019	16.641	-0.006	-0.006	0.000	0.000	0.000	0.000
66	E	395	HIS	0	-0.023	-0.014	8.621	0.149	0.149	0.000	0.000	0.000	0.000
67	E	396	GLU	-1	-0.778	-0.875	10.766	-1.237	-1.237	0.000	0.000	0.000	0.000
68	E	397	ASN	0	-0.020	-0.015	12.816	-0.004	-0.004	0.000	0.000	0.000	0.000
69	E	398	VAL	0	-0.018	-0.002	12.442	0.037	0.037	0.000	0.000	0.000	0.000
70	E	399	LYS	1	0.772	0.865	6.828	1.750	1.750	0.000	0.000	0.000	0.000
71	E	400	VAL	0	0.068	0.039	10.633	0.022	0.022	0.000	0.000	0.000	0.000
72	E	401	LEU	0	0.000	0.011	12.977	0.055	0.055	0.000	0.000	0.000	0.000
73	E	402	LYS	1	0.917	0.955	9.195	0.608	0.608	0.000	0.000	0.000	0.000
74	E	403	GLU	-1	-0.925	-0.962	8.356	-0.925	-0.925	0.000	0.000	0.000	0.000
75	E	404	GLN	0	0.004	-0.001	11.251	0.089	0.089	0.000	0.000	0.000	0.000
76	E	405	TYR	0	-0.027	-0.016	14.530	0.051	0.051	0.000	0.000	0.000	0.000
77	E	406	LEU	0	-0.051	-0.022	9.602	0.059	0.059	0.000	0.000	0.000	0.000
78	E	407	GLY	0	0.052	0.025	13.632	0.042	0.042	0.000	0.000	0.000	0.000
79	E	408	TYR	0	0.011	0.001	15.347	0.029	0.029	0.000	0.000	0.000	0.000
80	E	409	ARG	1	0.939	0.964	14.535	0.061	0.061	0.000	0.000	0.000	0.000
81	E	410	LYS	1	0.886	0.937	12.817	-0.028	-0.028	0.000	0.000	0.000	0.000
82	E	411	MET	0	-0.022	-0.001	17.790	0.015	0.015	0.000	0.000	0.000	0.000
83	E	412	PHE	0	-0.057	-0.018	20.795	0.010	0.010	0.000	0.000	0.000	0.000
84	E	413	LEU	0	-0.050	-0.035	19.226	0.009	0.009	0.000	0.000	0.000	0.000
85	E	414	GLY	0	-0.006	0.017	22.364	0.012	0.012	0.000	0.000	0.000	0.000
86	E	415	ASP	-1	-0.897	-0.948	16.602	0.083	0.083	0.000	0.000	0.000	0.000
87	E	416	ALA	0	-0.024	-0.006	18.149	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:330:PRO)