FMO DATABASE

FMODB ID: N1Z5Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-747244.971075
FMO2-HF: Nuclear repulsion	706735.341004
FMO2-HF: Total energy	-40509.630071
FMO2-MP2: Total energy	-40626.133285

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.
-23.653	-20.317	0.08	-0.94	-2.473	-0.002

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 : 0.957 / q_NPA : 0.956

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	A	9	ASP	-1	-0.869	-0.919	3.484	-33.931	-31.947	0.012	-0.721	-1.275	-0.001
4	A	10	ARG	1	0.921	0.968	3.518	40.368	40.862	0.005	-0.065	-0.433	0.000
5	A	11	VAL	0	0.021	0.001	4.685	3.540	3.686	-0.001	-0.012	-0.133	0.000
6	A	12	ALA	0	0.062	0.027	6.710	2.757	2.757	0.000	0.000	0.000	0.000
7	A	13	GLN	0	-0.003	-0.005	8.056	0.549	0.549	0.000	0.000	0.000	0.000
8	A	14	GLU	-1	-0.972	-1.003	8.894	-21.569	-21.569	0.000	0.000	0.000	0.000
9	A	15	ILE	0	0.020	0.005	10.672	1.710	1.710	0.000	0.000	0.000	0.000
10	A	16	GLN	0	0.007	0.015	12.515	2.054	2.054	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.918	0.953	12.323	21.705	21.705	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.894	-0.967	14.477	-15.146	-15.146	0.000	0.000	0.000	0.000
13	A	19	ILE	0	-0.039	-0.025	16.278	0.916	0.916	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.038	0.030	18.138	0.819	0.819	0.000	0.000	0.000	0.000
15	A	21	VAL	0	-0.005	-0.004	20.104	0.798	0.798	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.058	-0.024	18.735	0.666	0.666	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.025	0.006	21.012	0.568	0.568	0.000	0.000	0.000	0.000
18	A	24	GLN	0	-0.022	-0.034	24.032	0.418	0.418	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.809	0.884	23.377	11.786	11.786	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.876	-0.951	25.402	-10.035	-10.035	0.000	0.000	0.000	0.000
21	A	27	VAL	0	-0.019	0.020	26.250	0.290	0.290	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.856	0.931	29.025	9.417	9.417	0.000	0.000	0.000	0.000
23	A	29	ASP	-1	-0.808	-0.898	32.659	-8.209	-8.209	0.000	0.000	0.000	0.000
24	A	30	PRO	0	-0.026	-0.029	34.285	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	31	ARG	1	0.928	0.965	36.481	7.424	7.424	0.000	0.000	0.000	0.000
26	A	32	ILE	0	0.028	0.030	29.856	0.007	0.007	0.000	0.000	0.000	0.000
27	A	33	GLY	0	-0.025	-0.008	32.271	-0.106	-0.106	0.000	0.000	0.000	0.000
28	A	34	MET	0	-0.035	0.022	26.922	-0.185	-0.185	0.000	0.000	0.000	0.000
29	A	35	VAL	0	0.033	0.023	24.146	0.019	0.019	0.000	0.000	0.000	0.000
30	A	36	THR	0	-0.026	-0.017	23.202	-0.245	-0.245	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.047	-0.025	18.506	0.026	0.026	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.033	-0.050	19.849	-0.196	-0.196	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.817	-0.913	14.252	-18.308	-18.308	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.114	-0.051	11.318	0.423	0.423	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.909	-0.929	10.732	-18.462	-18.462	0.000	0.000	0.000	0.000
36	A	42	VAL	0	-0.052	-0.031	6.748	0.565	0.565	0.000	0.000	0.000	0.000
37	A	43	SER	0	-0.026	-0.020	7.440	-0.915	-0.915	0.000	0.000	0.000	0.000
38	A	44	SER	0	0.042	0.003	4.593	-1.555	-1.512	-0.001	-0.006	-0.036	0.000
39	A	45	ASP	-1	-0.852	-0.915	4.611	-26.765	-26.706	-0.001	-0.006	-0.051	0.000
40	A	46	LEU	0	-0.078	-0.049	3.016	-0.538	0.072	0.066	-0.130	-0.545	-0.001
41	A	47	SER	0	-0.014	0.005	6.937	1.578	1.578	0.000	0.000	0.000	0.000
42	A	48	TYR	0	-0.009	0.005	10.443	1.469	1.469	0.000	0.000	0.000	0.000
43	A	49	ALA	0	0.014	-0.001	10.774	-1.477	-1.477	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.863	0.936	12.755	17.301	17.301	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.008	0.000	14.896	-0.774	-0.774	0.000	0.000	0.000	0.000
46	A	52	PHE	0	0.029	0.024	15.755	0.753	0.753	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.001	-0.010	19.516	-0.179	-0.179	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.051	0.029	22.524	0.185	0.185	0.000	0.000	0.000	0.000
49	A	55	PHE	0	-0.012	-0.030	25.909	-0.188	-0.188	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.039	0.000	29.069	0.095	0.095	0.000	0.000	0.000	0.000
51	A	57	PHE	0	-0.060	-0.034	31.563	0.225	0.225	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.892	-0.948	31.703	-8.952	-8.952	0.000	0.000	0.000	0.000
53	A	59	HIS	0	0.020	0.001	33.685	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.923	-0.959	36.899	-7.367	-7.367	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.911	-0.975	34.597	-8.426	-8.426	0.000	0.000	0.000	0.000
56	A	62	MET	0	0.035	0.012	34.953	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	63	ALA	0	-0.071	-0.022	35.900	-0.106	-0.106	0.000	0.000	0.000	0.000
58	A	64	ILE	0	0.043	0.029	30.165	-0.229	-0.229	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.804	-0.881	31.035	-9.398	-9.398	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.047	-0.027	31.497	-0.137	-0.137	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.039	0.019	30.853	-0.121	-0.121	0.000	0.000	0.000	0.000
62	A	68	MET	0	-0.023	-0.017	24.176	-0.379	-0.379	0.000	0.000	0.000	0.000
63	A	69	LYS	1	0.855	0.912	27.413	8.423	8.423	0.000	0.000	0.000	0.000
64	A	70	GLY	0	-0.041	-0.017	29.409	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.008	-0.008	24.199	-0.157	-0.157	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.897	-0.927	24.619	-10.745	-10.745	0.000	0.000	0.000	0.000
67	A	73	LYS	1	0.894	0.948	25.671	8.659	8.659	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.032	-0.016	26.229	0.022	0.022	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.027	0.000	21.532	-0.474	-0.474	0.000	0.000	0.000	0.000
70	A	76	PRO	0	0.005	0.003	21.562	-0.490	-0.490	0.000	0.000	0.000	0.000
71	A	77	TYR	0	0.005	0.003	22.150	-0.387	-0.387	0.000	0.000	0.000	0.000
72	A	78	ILE	0	0.093	0.064	19.430	-0.275	-0.275	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.872	0.918	15.650	14.451	14.451	0.000	0.000	0.000	0.000
74	A	80	SER	0	-0.086	-0.060	18.050	-0.460	-0.460	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.015	-0.008	20.019	-0.228	-0.228	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.040	0.022	14.616	-0.346	-0.346	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.006	0.005	15.309	-0.751	-0.751	0.000	0.000	0.000	0.000
78	A	84	LYS	1	0.900	0.952	16.280	11.750	11.750	0.000	0.000	0.000	0.000
79	A	85	ALA	0	-0.069	-0.035	16.844	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	86	MET	0	0.005	0.004	9.948	-0.190	-0.190	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.891	0.955	12.606	14.207	14.207	0.000	0.000	0.000	0.000
82	A	88	LEU	0	0.016	0.024	8.462	-0.988	-0.988	0.000	0.000	0.000	0.000
83	A	89	ARG	1	0.970	0.977	11.555	20.192	20.192	0.000	0.000	0.000	0.000
84	A	90	ILE	0	-0.040	-0.028	9.837	1.168	1.168	0.000	0.000	0.000	0.000
85	A	91	VAL	0	0.014	0.017	10.996	-1.363	-1.363	0.000	0.000	0.000	0.000
86	A	92	PRO	0	0.016	0.034	9.855	0.945	0.945	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.922	-0.949	12.491	-13.356	-13.356	0.000	0.000	0.000	0.000
88	A	94	ILE	0	-0.032	-0.023	14.723	-0.806	-0.806	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.959	0.987	16.813	14.428	14.428	0.000	0.000	0.000	0.000
90	A	96	PHE	0	0.026	0.012	18.493	-0.599	-0.599	0.000	0.000	0.000	0.000
91	A	97	ILE	0	-0.044	-0.030	18.364	0.314	0.314	0.000	0.000	0.000	0.000
92	A	98	TYR	0	0.069	0.033	21.940	-0.287	-0.287	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.807	-0.855	21.579	-12.493	-12.493	0.000	0.000	0.000	0.000
94	A	100	GLN	0	-0.039	-0.029	23.801	0.243	0.243	0.000	0.000	0.000	0.000
95	A	101	SER	0	-0.059	-0.048	23.096	0.249	0.249	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.016	-0.014	25.775	0.192	0.192	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.001	0.005	26.759	-0.365	-0.365	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.928	-0.950	29.065	-8.627	-8.627	0.000	0.000	0.000	0.000
99	A	105	GLY	0	-0.013	0.000	30.620	0.171	0.171	0.000	0.000	0.000	0.000
100	A	106	MET	0	-0.064	-0.042	31.591	0.092	0.092	0.000	0.000	0.000	0.000

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