FMO DATABASE

FMODB ID: 98ZJ2

Calculation Name: 1R7J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R7J

Chain ID: A

ChEMBL ID:

UniProt ID: Q5W1E8

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:

Apendix: None

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	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-623221.2568
FMO2-HF: Nuclear repulsion	585482.826116
FMO2-HF: Total energy	-37738.430683
FMO2-MP2: Total energy	-37844.583644

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
57.533	61.707	0.461	-2.26	-2.375	-0.006

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.001 / q_NPA : 1.002

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

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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	5	SER	0	0.003	-0.033	2.750	-12.242	-8.136	0.462	-2.258	-2.310	-0.006
4	A	6	LYS	1	0.978	0.971	5.041	29.701	29.769	-0.001	-0.002	-0.065	0.000
5	A	7	LEU	0	0.046	0.020	7.207	2.111	2.111	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.765	-0.845	6.640	-34.648	-34.648	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.078	-0.029	4.933	2.038	2.038	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.008	-0.012	8.594	2.256	2.256	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.004	0.000	11.648	0.726	0.726	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.013	-0.005	10.215	1.363	1.363	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.029	-0.019	12.131	1.350	1.350	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.015	0.005	14.579	1.186	1.186	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.719	-0.843	15.034	-14.759	-14.759	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.060	-0.014	15.983	0.833	0.833	0.000	0.000	0.000	0.000
15	A	17	CYS	0	-0.064	-0.045	17.812	0.797	0.797	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.897	0.964	20.245	13.433	13.433	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.024	0.014	22.268	0.406	0.406	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.004	0.020	23.310	0.436	0.436	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.034	-0.042	19.281	-0.117	-0.117	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.031	0.039	20.911	-0.116	-0.116	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.986	0.981	17.312	15.661	15.661	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.014	-0.001	17.232	-0.943	-0.943	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.971	0.998	16.207	12.585	12.585	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.015	0.020	14.409	-0.813	-0.813	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.060	-0.016	12.961	-1.178	-1.178	0.000	0.000	0.000	0.000
26	A	28	TYR	0	0.013	-0.008	11.307	-1.505	-1.505	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.026	0.030	10.728	-0.862	-0.862	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.022	-0.026	9.081	-1.142	-1.142	0.000	0.000	0.000	0.000
29	A	31	ASN	0	-0.060	-0.025	5.797	-1.604	-1.604	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.005	0.008	6.863	-3.928	-3.928	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.080	0.036	9.020	2.506	2.506	0.000	0.000	0.000	0.000
32	A	34	TYR	0	0.115	0.033	11.302	0.045	0.045	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.006	-0.005	13.515	0.389	0.389	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.020	-0.009	6.959	0.554	0.554	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.034	0.002	11.479	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	38	GLY	0	-0.020	-0.011	13.300	0.795	0.795	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.963	0.983	11.091	25.061	25.061	0.000	0.000	0.000	0.000
38	A	40	TYR	0	0.018	0.007	7.252	0.655	0.655	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.016	0.013	13.873	0.695	0.695	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.877	0.914	17.255	14.996	14.996	0.000	0.000	0.000	0.000
41	A	43	MET	0	-0.007	0.004	13.000	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.007	-0.010	15.230	0.499	0.499	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.022	-0.007	18.576	0.662	0.662	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.825	-0.880	20.976	-13.771	-13.771	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.038	-0.009	18.159	0.381	0.381	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.853	-0.913	22.202	-11.157	-11.157	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.029	0.012	18.787	0.189	0.189	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.023	-0.018	18.823	0.001	0.001	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.839	0.894	22.571	10.976	10.976	0.000	0.000	0.000	0.000
50	A	52	GLN	0	0.005	-0.005	24.738	-0.714	-0.714	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.782	-0.858	26.501	-9.743	-9.743	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.024	0.012	28.966	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.935	0.954	26.262	10.088	10.088	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.016	-0.007	24.492	-0.770	-0.770	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.031	-0.026	21.311	-0.149	-0.149	0.000	0.000	0.000	0.000
56	A	58	MET	0	0.020	-0.003	22.954	-0.090	-0.090	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.014	0.026	20.065	-0.334	-0.334	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.027	-0.023	23.843	0.539	0.539	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.899	0.938	25.525	10.516	10.516	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.910	0.939	23.973	12.295	12.295	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.041	0.005	21.663	-0.493	-0.493	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.936	-0.950	21.510	-11.624	-11.624	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.888	-0.955	23.328	-11.324	-11.324	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.007	0.015	17.508	-0.415	-0.415	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.053	-0.032	17.361	-0.718	-0.718	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.816	-0.907	19.410	-13.435	-13.435	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.869	-0.928	20.694	-13.396	-13.396	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.077	-0.042	14.389	-0.591	-0.591	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.760	0.838	17.163	13.692	13.692	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.979	0.996	18.460	12.234	12.234	0.000	0.000	0.000	0.000
71	A	73	PHE	0	-0.004	-0.007	13.812	-0.045	-0.045	0.000	0.000	0.000	0.000
72	A	74	ASN	0	0.011	-0.004	13.656	-1.141	-1.141	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.780	-0.847	16.244	-13.253	-13.253	0.000	0.000	0.000	0.000
74	A	76	MET	0	-0.059	-0.035	19.184	0.466	0.466	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.896	0.953	11.527	21.121	21.121	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.879	0.936	16.874	13.391	13.391	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.024	-0.036	17.724	0.364	0.364	0.000	0.000	0.000	0.000
78	A	80	MET	0	-0.036	-0.010	19.390	0.325	0.325	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.883	-0.953	15.187	-16.924	-16.924	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.009	-0.001	18.707	0.150	0.150	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.026	-0.014	21.331	0.519	0.519	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.921	0.961	20.212	14.075	14.075	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.815	-0.900	19.831	-12.989	-12.989	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.913	0.966	22.796	9.989	9.989	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.024	-0.014	25.788	0.375	0.375	0.000	0.000	0.000	0.000
86	A	88	ASN	0	0.021	-0.006	21.616	0.465	0.465	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.071	-0.033	25.955	0.345	0.345	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.060	-0.031	27.785	0.303	0.303	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.037	-0.014	28.433	0.263	0.263	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.052	-0.010	27.229	-0.225	-0.225	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)