FMO DATABASE

FMODB ID: 9GLJ2

Calculation Name: 1JNP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JNP

Chain ID: A

ChEMBL ID:

UniProt ID: P56280

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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-886423.79624
FMO2-HF: Nuclear repulsion	843156.089023
FMO2-HF: Total energy	-43267.707218
FMO2-MP2: Total energy	-43394.614703

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:8:ARG)

Summations of interaction energy for fragment #1(A:8: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.
-76.376	-73.198	16.642	-8.883	-10.939	-0.055

Interaction energy analysis for fragmet #1(A:8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.910 / q_NPA : 0.941

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	10	GLU	-1	-0.860	-0.937	3.813	-30.875	-28.967	-0.032	-0.921	-0.955	-0.001
4	A	11	THR	0	-0.027	-0.030	7.027	0.474	0.474	0.000	0.000	0.000	0.000
5	A	12	PRO	0	-0.034	-0.020	9.061	1.257	1.257	0.000	0.000	0.000	0.000
6	A	13	ALA	0	-0.014	-0.010	12.365	0.592	0.592	0.000	0.000	0.000	0.000
7	A	14	HIS	1	0.878	0.948	13.357	17.504	17.504	0.000	0.000	0.000	0.000
8	A	15	PRO	0	0.048	0.035	15.198	0.783	0.783	0.000	0.000	0.000	0.000
9	A	16	ASN	0	-0.001	0.012	18.347	0.442	0.442	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.873	0.923	22.004	10.909	10.909	0.000	0.000	0.000	0.000
11	A	18	LEU	0	0.006	0.008	18.542	-0.271	-0.271	0.000	0.000	0.000	0.000
12	A	19	TRP	0	0.010	-0.006	22.643	0.247	0.247	0.000	0.000	0.000	0.000
13	A	20	ILE	0	-0.020	0.015	24.356	-0.377	-0.377	0.000	0.000	0.000	0.000
14	A	21	TRP	0	-0.076	-0.053	25.419	0.340	0.340	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.847	-0.946	26.122	-10.847	-10.847	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.842	0.904	26.385	9.783	9.783	0.000	0.000	0.000	0.000
17	A	24	HIS	0	0.070	0.032	23.069	0.077	0.077	0.000	0.000	0.000	0.000
18	A	25	VAL	0	0.006	0.021	21.878	-0.694	-0.694	0.000	0.000	0.000	0.000
19	A	26	TYR	0	0.029	-0.002	20.457	0.388	0.388	0.000	0.000	0.000	0.000
20	A	27	LEU	0	0.001	0.003	20.874	-0.468	-0.468	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.733	-0.853	18.152	-14.158	-14.158	0.000	0.000	0.000	0.000
22	A	29	GLU	-1	-0.878	-0.946	21.495	-12.423	-12.423	0.000	0.000	0.000	0.000
23	A	30	PHE	0	-0.074	-0.023	17.324	0.451	0.451	0.000	0.000	0.000	0.000
24	A	31	ARG	1	0.904	0.955	20.313	11.861	11.861	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.795	0.872	15.799	16.089	16.089	0.000	0.000	0.000	0.000
26	A	33	SER	0	-0.030	-0.005	18.791	0.018	0.018	0.000	0.000	0.000	0.000
27	A	34	TRP	0	-0.010	-0.021	12.362	-1.293	-1.293	0.000	0.000	0.000	0.000
28	A	35	LEU	0	0.038	0.010	16.664	1.038	1.038	0.000	0.000	0.000	0.000
29	A	36	PRO	0	-0.037	0.008	16.854	-1.218	-1.218	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.006	-0.001	14.749	0.425	0.425	0.000	0.000	0.000	0.000
31	A	38	VAL	0	-0.057	-0.033	15.381	0.231	0.231	0.000	0.000	0.000	0.000
32	A	39	ILE	0	0.046	0.009	18.310	-0.227	-0.227	0.000	0.000	0.000	0.000
33	A	40	LYS	1	0.868	0.954	18.369	15.132	15.132	0.000	0.000	0.000	0.000
34	A	41	SER	0	0.103	0.038	20.492	0.026	0.026	0.000	0.000	0.000	0.000
35	A	42	ASN	0	-0.100	-0.052	23.003	-0.582	-0.582	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.887	-0.935	24.997	-10.280	-10.280	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.825	0.924	19.840	15.821	15.821	0.000	0.000	0.000	0.000
38	A	45	PHE	0	0.003	-0.013	22.903	-0.585	-0.585	0.000	0.000	0.000	0.000
39	A	46	GLN	0	-0.027	-0.037	16.943	0.520	0.520	0.000	0.000	0.000	0.000
40	A	47	VAL	0	0.023	0.028	18.494	-0.136	-0.136	0.000	0.000	0.000	0.000
41	A	48	ILE	0	-0.015	-0.010	12.357	-0.385	-0.385	0.000	0.000	0.000	0.000
42	A	49	LEU	0	-0.001	-0.013	14.894	0.541	0.541	0.000	0.000	0.000	0.000
43	A	50	ARG	1	0.842	0.879	9.283	26.440	26.440	0.000	0.000	0.000	0.000
44	A	51	GLN	0	-0.009	0.006	12.081	2.370	2.370	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.914	-0.959	13.540	-18.548	-18.548	0.000	0.000	0.000	0.000
46	A	53	ASP	-1	-0.932	-0.961	16.198	-13.688	-13.688	0.000	0.000	0.000	0.000
47	A	54	VAL	0	-0.056	-0.011	18.686	0.326	0.326	0.000	0.000	0.000	0.000
48	A	55	THR	0	-0.070	-0.053	22.358	0.352	0.352	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.060	0.015	23.839	-0.207	-0.207	0.000	0.000	0.000	0.000
50	A	57	GLY	0	-0.030	-0.013	26.680	0.036	0.036	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.941	-0.960	29.356	-8.925	-8.925	0.000	0.000	0.000	0.000
52	A	59	ALA	0	-0.019	-0.012	30.501	-0.138	-0.138	0.000	0.000	0.000	0.000
53	A	60	MET	0	0.009	0.045	30.807	0.240	0.240	0.000	0.000	0.000	0.000
54	A	61	SER	0	-0.024	-0.042	31.903	-0.125	-0.125	0.000	0.000	0.000	0.000
55	A	62	PRO	0	0.034	-0.003	33.323	-0.109	-0.109	0.000	0.000	0.000	0.000
56	A	63	SER	0	0.062	0.029	34.356	-0.131	-0.131	0.000	0.000	0.000	0.000
57	A	64	GLN	0	-0.018	0.030	34.754	0.149	0.149	0.000	0.000	0.000	0.000
58	A	65	LEU	0	-0.010	0.016	28.939	-0.200	-0.200	0.000	0.000	0.000	0.000
59	A	66	VAL	0	-0.008	-0.031	33.168	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	67	PRO	0	-0.062	-0.013	33.307	-0.065	-0.065	0.000	0.000	0.000	0.000
61	A	68	TYR	0	-0.015	-0.049	24.818	-0.355	-0.355	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.914	-0.946	26.214	-11.718	-11.718	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.029	-0.011	22.374	-0.430	-0.430	0.000	0.000	0.000	0.000
64	A	71	PRO	0	-0.027	0.014	24.746	0.458	0.458	0.000	0.000	0.000	0.000
65	A	72	LEU	0	0.045	0.022	26.489	-0.235	-0.235	0.000	0.000	0.000	0.000
66	A	73	MET	0	0.010	-0.005	26.834	-0.207	-0.207	0.000	0.000	0.000	0.000
67	A	74	TRP	0	0.107	0.018	21.163	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	75	GLN	0	-0.085	-0.048	24.073	0.044	0.044	0.000	0.000	0.000	0.000
69	A	76	LEU	0	0.009	0.034	20.014	0.188	0.188	0.000	0.000	0.000	0.000
70	A	77	TYR	0	-0.012	-0.017	23.632	0.601	0.601	0.000	0.000	0.000	0.000
71	A	78	PRO	0	-0.010	-0.023	24.641	-0.366	-0.366	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.892	0.953	24.808	10.787	10.787	0.000	0.000	0.000	0.000
73	A	80	ASP	-1	-0.786	-0.896	18.190	-15.759	-15.759	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.845	0.937	20.540	11.208	11.208	0.000	0.000	0.000	0.000
75	A	82	TYR	0	0.066	0.004	17.807	0.230	0.230	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.825	0.928	23.031	9.922	9.922	0.000	0.000	0.000	0.000
77	A	84	SER	0	0.001	-0.028	26.560	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	85	ALA	0	-0.016	-0.014	27.500	0.329	0.329	0.000	0.000	0.000	0.000
79	A	86	ASP	-1	-0.840	-0.883	30.289	-9.985	-9.985	0.000	0.000	0.000	0.000
80	A	87	SER	0	-0.049	-0.036	31.621	0.065	0.065	0.000	0.000	0.000	0.000
81	A	88	MET	0	0.030	0.048	28.600	0.028	0.028	0.000	0.000	0.000	0.000
82	A	89	TYR	0	-0.039	-0.053	26.037	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	90	TRP	0	0.058	0.025	21.199	-0.074	-0.074	0.000	0.000	0.000	0.000
84	A	91	GLN	0	-0.071	-0.029	17.840	0.533	0.533	0.000	0.000	0.000	0.000
85	A	92	ILE	0	0.033	0.021	14.198	-0.264	-0.264	0.000	0.000	0.000	0.000
86	A	93	LEU	0	-0.042	-0.007	13.902	0.004	0.004	0.000	0.000	0.000	0.000
87	A	94	TYR	0	0.007	-0.009	9.771	-1.318	-1.318	0.000	0.000	0.000	0.000
88	A	95	HIS	0	0.011	-0.010	10.466	1.696	1.696	0.000	0.000	0.000	0.000
89	A	96	ILE	0	0.067	0.068	4.263	0.227	0.377	-0.001	-0.015	-0.135	0.000
90	A	97	LYN	0	0.017	0.017	4.002	1.727	2.151	0.000	-0.160	-0.265	0.000
91	A	98	PHE	0	-0.111	-0.064	2.022	-21.414	-20.708	16.637	-8.538	-8.805	-0.053
92	A	99	ARG	1	0.819	0.886	3.030	32.592	32.553	0.039	0.762	-0.762	-0.001
93	A	100	ASP	-1	-0.840	-0.893	4.960	-26.391	-26.362	-0.001	-0.011	-0.017	0.000
94	A	101	VAL	0	0.042	0.030	6.411	2.245	2.245	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.796	-0.875	6.250	-25.628	-25.628	0.000	0.000	0.000	0.000
96	A	103	ASP	-1	-0.771	-0.833	8.090	-26.890	-26.890	0.000	0.000	0.000	0.000
97	A	104	MET	0	-0.003	-0.007	9.662	-0.892	-0.892	0.000	0.000	0.000	0.000
98	A	105	LEU	0	-0.042	0.007	12.486	0.673	0.673	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.012	0.001	14.256	0.160	0.160	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.816	-0.916	17.789	-16.445	-16.445	0.000	0.000	0.000	0.000
101	A	108	LEU	0	-0.019	0.002	20.217	0.538	0.538	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ARG)