FMO DATABASE

FMODB ID: J34J9

Calculation Name: 1JOS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JOS

Chain ID: A

ChEMBL ID:

UniProt ID: P45141

Base Structure: X-ray

Registration Date: 2023-03-13

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-747247.356739
FMO2-HF: Nuclear repulsion	706736.89306
FMO2-HF: Total energy	-40510.463679
FMO2-MP2: Total energy	-40626.922137

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(A:7:ARG)

Summations of interaction energy for fragment #1(A:7:ARG)

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.
-33.945	-29.392	0.123	-1.614	-3.061	-0.007

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.000 / q_NPA : 0.984

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	A	9	ASP	-1	-0.888	-0.935	3.112	-43.379	-40.246	0.058	-1.344	-1.847	-0.006
4	A	10	ARG	1	0.878	0.947	3.529	37.693	38.170	0.005	-0.082	-0.400	0.000
5	A	11	VAL	0	0.010	-0.002	4.515	3.836	4.001	-0.001	-0.020	-0.144	0.000
6	A	12	ALA	0	0.056	0.026	6.789	2.985	2.985	0.000	0.000	0.000	0.000
7	A	13	GLN	0	0.038	0.018	8.061	2.645	2.645	0.000	0.000	0.000	0.000
8	A	14	GLU	-1	-0.817	-0.902	8.453	-23.127	-23.127	0.000	0.000	0.000	0.000
9	A	15	ILE	0	0.015	-0.002	10.774	1.763	1.763	0.000	0.000	0.000	0.000
10	A	16	GLN	0	-0.030	0.005	12.529	1.949	1.949	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.808	0.881	11.645	22.983	22.983	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.897	-0.967	14.823	-14.716	-14.716	0.000	0.000	0.000	0.000
13	A	19	ILE	0	-0.036	-0.024	16.452	0.934	0.934	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.039	0.031	18.324	0.826	0.826	0.000	0.000	0.000	0.000
15	A	21	VAL	0	-0.008	-0.007	20.251	0.821	0.821	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.056	-0.024	18.995	0.693	0.693	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.032	0.011	20.859	0.575	0.575	0.000	0.000	0.000	0.000
18	A	24	GLN	0	-0.008	-0.005	24.172	0.481	0.481	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.797	0.875	23.537	11.850	11.850	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.822	-0.903	25.480	-10.146	-10.146	0.000	0.000	0.000	0.000
21	A	27	VAL	0	-0.016	0.016	26.400	0.289	0.289	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.853	0.931	29.172	9.595	9.595	0.000	0.000	0.000	0.000
23	A	29	ASP	-1	-0.785	-0.896	32.783	-8.267	-8.267	0.000	0.000	0.000	0.000
24	A	30	PRO	0	-0.035	-0.022	34.285	-0.112	-0.112	0.000	0.000	0.000	0.000
25	A	31	ARG	1	0.855	0.920	36.507	7.584	7.584	0.000	0.000	0.000	0.000
26	A	32	ILE	0	0.017	0.022	29.910	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	33	GLY	0	-0.011	0.001	32.271	-0.114	-0.114	0.000	0.000	0.000	0.000
28	A	34	MET	0	-0.032	-0.003	26.633	-0.152	-0.152	0.000	0.000	0.000	0.000
29	A	35	VAL	0	0.035	0.021	24.194	0.001	0.001	0.000	0.000	0.000	0.000
30	A	36	THR	0	-0.038	-0.019	23.043	-0.194	-0.194	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.041	-0.027	18.323	0.011	0.011	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.047	-0.061	19.690	-0.234	-0.234	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.798	-0.905	13.825	-19.293	-19.293	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.115	-0.057	11.413	0.464	0.464	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.765	-0.848	10.230	-19.476	-19.476	0.000	0.000	0.000	0.000
36	A	42	VAL	0	-0.052	-0.034	6.876	0.802	0.802	0.000	0.000	0.000	0.000
37	A	43	SER	0	-0.020	-0.026	7.411	-1.486	-1.486	0.000	0.000	0.000	0.000
38	A	44	SER	0	0.060	0.010	4.569	-1.557	-1.512	-0.001	-0.007	-0.037	0.000
39	A	45	ASP	-1	-0.871	-0.914	4.608	-26.858	-26.802	-0.001	-0.006	-0.048	0.000
40	A	46	LEU	0	-0.067	-0.042	3.102	-0.171	0.506	0.063	-0.155	-0.585	-0.001
41	A	47	SER	0	0.012	0.019	7.058	1.692	1.692	0.000	0.000	0.000	0.000
42	A	48	TYR	0	-0.050	-0.022	10.425	2.030	2.030	0.000	0.000	0.000	0.000
43	A	49	ALA	0	0.016	0.007	10.758	-1.678	-1.678	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.745	0.863	12.738	18.373	18.373	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.004	-0.006	14.704	-0.847	-0.847	0.000	0.000	0.000	0.000
46	A	52	PHE	0	0.014	0.019	15.063	0.799	0.799	0.000	0.000	0.000	0.000
47	A	53	VAL	0	0.008	-0.009	19.144	-0.174	-0.174	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.067	0.039	22.334	0.175	0.175	0.000	0.000	0.000	0.000
49	A	55	PHE	0	-0.022	-0.031	25.669	-0.176	-0.176	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.030	0.001	28.983	0.102	0.102	0.000	0.000	0.000	0.000
51	A	57	PHE	0	-0.077	-0.037	31.559	0.224	0.224	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.872	-0.943	31.173	-9.206	-9.206	0.000	0.000	0.000	0.000
53	A	59	HIS	0	0.025	0.009	33.343	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.875	-0.929	36.597	-7.436	-7.436	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.897	-0.962	34.254	-8.381	-8.381	0.000	0.000	0.000	0.000
56	A	62	MET	0	0.015	0.004	34.757	-0.097	-0.097	0.000	0.000	0.000	0.000
57	A	63	ALA	0	-0.047	-0.020	35.807	-0.102	-0.102	0.000	0.000	0.000	0.000
58	A	64	ILE	0	0.040	0.026	29.844	-0.229	-0.229	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.810	-0.886	30.914	-9.525	-9.525	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.043	-0.022	31.476	-0.110	-0.110	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.028	0.013	30.853	-0.120	-0.120	0.000	0.000	0.000	0.000
62	A	68	MET	0	-0.026	-0.016	23.961	-0.383	-0.383	0.000	0.000	0.000	0.000
63	A	69	LYS	1	0.837	0.910	27.395	9.031	9.031	0.000	0.000	0.000	0.000
64	A	70	GLY	0	-0.048	-0.016	29.414	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.013	-0.008	24.258	-0.147	-0.147	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.888	-0.936	24.684	-10.686	-10.686	0.000	0.000	0.000	0.000
67	A	73	LYS	1	0.916	0.959	25.744	8.670	8.670	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.021	-0.010	26.396	0.028	0.028	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.023	-0.003	21.544	-0.464	-0.464	0.000	0.000	0.000	0.000
70	A	76	PRO	0	0.004	0.002	21.633	-0.466	-0.466	0.000	0.000	0.000	0.000
71	A	77	TYR	0	-0.050	-0.037	22.210	-0.401	-0.401	0.000	0.000	0.000	0.000
72	A	78	ILE	0	0.090	0.052	19.730	-0.270	-0.270	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.789	0.880	15.728	14.581	14.581	0.000	0.000	0.000	0.000
74	A	80	SER	0	-0.075	-0.046	18.245	-0.412	-0.412	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.018	-0.009	20.237	-0.216	-0.216	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.045	0.021	14.895	-0.346	-0.346	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.014	0.007	15.524	-0.724	-0.724	0.000	0.000	0.000	0.000
78	A	84	LYS	1	0.896	0.952	16.469	11.687	11.687	0.000	0.000	0.000	0.000
79	A	85	ALA	0	-0.062	-0.032	17.039	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	86	MET	0	-0.019	-0.012	9.833	-0.278	-0.278	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.890	0.955	12.749	14.092	14.092	0.000	0.000	0.000	0.000
82	A	88	LEU	0	0.017	0.028	8.748	-0.905	-0.905	0.000	0.000	0.000	0.000
83	A	89	ARG	1	0.956	0.972	11.734	19.617	19.617	0.000	0.000	0.000	0.000
84	A	90	ILE	0	-0.029	-0.025	9.827	1.058	1.058	0.000	0.000	0.000	0.000
85	A	91	VAL	0	0.023	0.020	11.043	-1.366	-1.366	0.000	0.000	0.000	0.000
86	A	92	PRO	0	0.010	0.026	9.789	0.968	0.968	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.825	-0.900	12.581	-13.475	-13.475	0.000	0.000	0.000	0.000
88	A	94	ILE	0	-0.031	-0.024	14.827	-0.843	-0.843	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.945	0.983	16.828	14.676	14.676	0.000	0.000	0.000	0.000
90	A	96	PHE	0	0.044	0.017	18.472	-0.630	-0.630	0.000	0.000	0.000	0.000
91	A	97	ILE	0	-0.055	-0.034	18.410	0.341	0.341	0.000	0.000	0.000	0.000
92	A	98	TYR	0	0.046	0.023	21.765	-0.335	-0.335	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.809	-0.853	21.210	-12.807	-12.807	0.000	0.000	0.000	0.000
94	A	100	GLN	0	-0.043	-0.029	23.196	0.239	0.239	0.000	0.000	0.000	0.000
95	A	101	SER	0	-0.055	-0.038	22.293	0.279	0.279	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.021	-0.010	24.952	0.196	0.196	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.008	-0.005	26.222	-0.368	-0.368	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.918	-0.946	28.564	-8.797	-8.797	0.000	0.000	0.000	0.000
99	A	105	GLY	0	-0.010	0.002	30.414	0.179	0.179	0.000	0.000	0.000	0.000
100	A	106	MET	0	-0.063	-0.040	31.506	0.073	0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ARG)