FMO DATABASE

FMODB ID: 52NKZ

Calculation Name: 4QJF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QJF

Chain ID: B

ChEMBL ID:

UniProt ID: Q5JIY4

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	122
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1029286.267583
FMO2-HF: Nuclear repulsion	978607.335894
FMO2-HF: Total energy	-50678.931689
FMO2-MP2: Total energy	-50827.169532

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-1.273	2.096	0.615	-1.137	-2.845	0

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.021

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	B	3	GLY	0	0.009	0.008	3.628	-1.429	0.232	0.008	-0.665	-1.004	0.001
4	B	4	ARG	1	0.918	0.954	3.571	0.493	0.799	0.018	-0.145	-0.179	-0.001
5	B	5	LYS	1	0.980	0.984	3.845	0.303	0.543	0.001	-0.033	-0.207	0.000
6	B	6	LYS	1	0.925	0.969	2.524	-2.541	-1.460	0.588	-0.284	-1.384	0.000
7	B	7	LEU	0	-0.035	-0.031	4.563	0.091	0.172	0.000	-0.010	-0.071	0.000
8	B	8	GLU	-1	-0.856	-0.911	7.649	0.054	0.054	0.000	0.000	0.000	0.000
9	B	9	GLU	-1	-0.925	-0.966	6.945	1.178	1.178	0.000	0.000	0.000	0.000
10	B	10	HIS	1	0.795	0.875	9.142	-0.199	-0.199	0.000	0.000	0.000	0.000
11	B	11	TYR	0	-0.001	0.004	10.945	0.106	0.106	0.000	0.000	0.000	0.000
12	B	12	ILE	0	-0.064	-0.029	14.351	-0.068	-0.068	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.011	0.005	16.868	0.035	0.035	0.000	0.000	0.000	0.000
14	B	14	ILE	0	-0.009	-0.023	19.960	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	15	ALA	0	-0.004	-0.005	21.807	-0.017	-0.017	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.806	-0.914	19.722	0.207	0.207	0.000	0.000	0.000	0.000
17	B	17	ALA	0	-0.002	-0.002	18.550	-0.020	-0.020	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.928	0.973	19.973	-0.156	-0.156	0.000	0.000	0.000	0.000
19	B	19	GLU	-1	-0.881	-0.929	23.105	0.071	0.071	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.049	-0.032	16.983	-0.024	-0.024	0.000	0.000	0.000	0.000
21	B	21	LEU	0	-0.039	-0.020	17.856	-0.019	-0.019	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.838	-0.899	20.918	0.098	0.098	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.945	0.978	19.356	-0.017	-0.017	0.000	0.000	0.000	0.000
24	B	24	ARG	1	0.889	0.943	17.663	-0.026	-0.026	0.000	0.000	0.000	0.000
25	B	25	HIS	0	-0.027	-0.027	21.159	-0.014	-0.014	0.000	0.000	0.000	0.000
26	B	26	ALA	0	-0.019	-0.011	23.948	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.996	-0.985	21.531	-0.070	-0.070	0.000	0.000	0.000	0.000
28	B	28	GLY	0	0.024	-0.009	23.807	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.096	-0.049	26.380	0.013	0.013	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.055	0.061	24.980	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.974	-0.996	26.987	-0.073	-0.073	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.042	-0.008	27.146	0.009	0.009	0.000	0.000	0.000	0.000
33	B	33	PRO	0	-0.031	-0.015	23.425	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	34	GLU	-1	-0.907	-0.935	25.215	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.971	-1.009	20.281	-0.131	-0.131	0.000	0.000	0.000	0.000
36	B	36	PRO	0	0.015	0.005	22.709	0.019	0.019	0.000	0.000	0.000	0.000
37	B	37	MET	0	-0.044	-0.006	19.461	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	38	PHE	0	0.018	0.004	14.534	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	39	TYR	0	0.043	0.009	19.812	0.008	0.008	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.841	-0.947	16.791	0.352	0.352	0.000	0.000	0.000	0.000
41	B	41	ALA	0	-0.018	0.012	17.186	0.022	0.022	0.000	0.000	0.000	0.000
42	B	42	ARG	1	0.957	0.973	18.748	-0.141	-0.141	0.000	0.000	0.000	0.000
43	B	43	VAL	0	0.039	0.033	21.516	-0.007	-0.007	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.031	-0.024	17.784	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	45	LEU	0	-0.020	-0.004	20.757	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.944	-0.970	22.912	0.169	0.169	0.000	0.000	0.000	0.000
47	B	47	HIS	0	-0.011	-0.005	22.953	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	48	ALA	0	0.046	0.013	22.082	-0.010	-0.010	0.000	0.000	0.000	0.000
49	B	49	GLH	0	-0.104	-0.097	24.166	-0.018	-0.018	0.000	0.000	0.000	0.000
50	B	50	ARG	1	0.854	0.934	27.521	-0.167	-0.167	0.000	0.000	0.000	0.000
51	B	51	PHE	0	-0.017	-0.020	25.841	-0.009	-0.009	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.023	0.007	25.878	0.007	0.007	0.000	0.000	0.000	0.000
53	B	53	LYS	1	0.895	0.961	27.182	-0.243	-0.243	0.000	0.000	0.000	0.000
54	B	54	LEU	0	0.033	0.040	28.007	-0.013	-0.013	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.911	0.941	28.497	-0.104	-0.104	0.000	0.000	0.000	0.000
56	B	56	PRO	0	0.055	0.000	25.323	0.004	0.004	0.000	0.000	0.000	0.000
57	B	57	GLU	-1	-0.893	-0.939	25.430	0.092	0.092	0.000	0.000	0.000	0.000
58	B	58	GLN	0	0.046	0.022	27.750	0.004	0.004	0.000	0.000	0.000	0.000
59	B	59	ALA	0	-0.024	-0.007	24.577	0.006	0.006	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.866	0.941	21.629	-0.096	-0.096	0.000	0.000	0.000	0.000
61	B	61	GLU	-1	-0.779	-0.794	24.245	0.100	0.100	0.000	0.000	0.000	0.000
62	B	62	LEU	0	-0.018	0.001	27.246	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.893	0.947	17.981	-0.235	-0.235	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.941	-0.985	23.220	0.121	0.121	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.924	0.960	24.479	-0.103	-0.103	0.000	0.000	0.000	0.000
66	B	66	LEU	0	-0.003	-0.010	25.364	0.000	0.000	0.000	0.000	0.000	0.000
67	B	67	MET	0	-0.035	-0.014	19.126	0.012	0.012	0.000	0.000	0.000	0.000
68	B	68	GLY	0	-0.054	-0.004	24.132	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.052	-0.011	26.947	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	70	PHE	0	0.024	-0.004	27.237	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	71	ASP	-1	-0.908	-0.951	24.903	0.167	0.167	0.000	0.000	0.000	0.000
72	B	72	TRP	0	-0.029	-0.015	23.322	0.024	0.024	0.000	0.000	0.000	0.000
73	B	73	ILE	0	-0.024	0.009	23.142	0.030	0.030	0.000	0.000	0.000	0.000
74	B	74	ASN	0	0.038	0.022	17.927	0.001	0.001	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.742	-0.894	14.923	0.325	0.325	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.756	0.845	14.721	-0.566	-0.566	0.000	0.000	0.000	0.000
77	B	77	ILE	0	0.001	0.009	17.080	0.003	0.003	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.048	0.038	20.682	-0.017	-0.017	0.000	0.000	0.000	0.000
79	B	79	ALA	0	0.003	-0.002	18.533	-0.017	-0.017	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.927	0.966	19.720	-0.480	-0.480	0.000	0.000	0.000	0.000
81	B	81	LEU	0	0.026	0.010	21.839	-0.017	-0.017	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.019	0.014	23.651	-0.018	-0.018	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.860	-0.921	21.159	0.341	0.341	0.000	0.000	0.000	0.000
84	B	84	ILE	0	-0.118	-0.077	24.694	-0.010	-0.010	0.000	0.000	0.000	0.000
85	B	85	LEU	0	-0.033	-0.016	27.184	-0.016	-0.016	0.000	0.000	0.000	0.000
86	B	86	PRO	0	-0.024	-0.007	28.501	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	87	GLU	-1	-0.954	-0.987	31.439	0.142	0.142	0.000	0.000	0.000	0.000
88	B	88	ASP	-1	-0.826	-0.915	35.231	0.148	0.148	0.000	0.000	0.000	0.000
89	B	89	TYR	0	-0.027	-0.033	34.493	0.009	0.009	0.000	0.000	0.000	0.000
90	B	90	LEU	0	-0.087	-0.042	34.321	0.009	0.009	0.000	0.000	0.000	0.000
91	B	91	ASP	-1	-0.782	-0.868	31.503	0.205	0.205	0.000	0.000	0.000	0.000
92	B	92	ILE	0	0.026	0.006	29.905	0.022	0.022	0.000	0.000	0.000	0.000
93	B	93	ARG	1	0.940	0.956	29.462	-0.159	-0.159	0.000	0.000	0.000	0.000
94	B	94	VAL	0	-0.049	-0.025	28.377	0.016	0.016	0.000	0.000	0.000	0.000
95	B	95	ILE	0	-0.049	-0.014	24.519	0.029	0.029	0.000	0.000	0.000	0.000
96	B	96	PHE	0	0.059	0.013	24.750	0.029	0.029	0.000	0.000	0.000	0.000
97	B	97	ALA	0	-0.028	0.007	26.498	0.004	0.004	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.828	0.903	23.112	-0.340	-0.340	0.000	0.000	0.000	0.000
99	B	99	GLU	-1	-0.782	-0.850	20.770	0.511	0.511	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.919	-0.950	21.403	0.296	0.296	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.145	-0.142	23.880	-0.025	-0.025	0.000	0.000	0.000	0.000
102	B	102	MET	0	-0.039	-0.008	27.080	0.015	0.015	0.000	0.000	0.000	0.000
103	B	103	PRO	0	0.011	0.008	28.576	-0.015	-0.015	0.000	0.000	0.000	0.000
104	B	104	THR	0	0.017	-0.009	31.551	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	105	PRO	0	-0.024	-0.039	35.120	0.002	0.002	0.000	0.000	0.000	0.000
106	B	106	GLU	-1	-0.923	-0.948	37.360	0.104	0.104	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.725	-0.786	32.526	0.158	0.158	0.000	0.000	0.000	0.000
108	B	108	ALA	0	-0.068	-0.047	32.879	0.006	0.006	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.873	-0.943	33.947	0.125	0.125	0.000	0.000	0.000	0.000
110	B	110	GLU	-1	-0.930	-0.967	34.215	0.118	0.118	0.000	0.000	0.000	0.000
111	B	111	ILE	0	-0.022	-0.012	28.907	0.000	0.000	0.000	0.000	0.000	0.000
112	B	112	ILE	0	-0.022	0.002	32.086	0.001	0.001	0.000	0.000	0.000	0.000
113	B	113	LYS	1	0.910	0.958	34.257	-0.112	-0.112	0.000	0.000	0.000	0.000
114	B	114	VAL	0	-0.047	-0.017	30.807	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	115	ILE	0	-0.066	-0.062	28.804	0.000	0.000	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.879	-0.922	32.444	0.124	0.124	0.000	0.000	0.000	0.000
117	B	117	GLU	-1	-0.954	-0.948	35.199	0.083	0.083	0.000	0.000	0.000	0.000
118	B	118	TYR	0	-0.090	-0.131	31.484	0.009	0.009	0.000	0.000	0.000	0.000
119	B	119	ARG	1	0.831	0.896	33.569	-0.140	-0.140	0.000	0.000	0.000	0.000
120	B	120	PRO	0	-0.023	-0.020	33.543	-0.007	-0.007	0.000	0.000	0.000	0.000
121	B	121	LEU	0	-0.049	-0.004	35.800	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	122	GLU	-1	-1.025	-1.014	37.408	0.087	0.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)