FMO DATABASE

FMODB ID: 397VL

Calculation Name: 4HQE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HQE

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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:

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-775955.033655
FMO2-HF: Nuclear repulsion	733276.233366
FMO2-HF: Total energy	-42678.800288
FMO2-MP2: Total energy	-42801.065722

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
1.316	3.962	0.018	-1.162	-1.503	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.010

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	3	GLU	-1	-0.938	-0.945	3.216	1.990	4.575	0.019	-1.146	-1.458	-0.001
4	A	4	VAL	0	0.027	0.023	4.558	-0.693	-0.632	-0.001	-0.016	-0.045	0.000
5	A	5	CYS	0	-0.049	-0.002	8.313	-0.035	-0.035	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.129	0.054	10.393	0.026	0.026	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.041	0.010	12.767	0.007	0.007	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.012	0.002	13.720	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.937	-0.974	11.906	0.112	0.112	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.938	-0.984	15.065	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.010	-0.015	18.079	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.012	-0.017	17.375	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.896	0.974	17.019	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.012	0.002	21.413	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.038	0.005	22.423	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.018	0.016	21.975	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.884	0.936	22.992	0.026	0.026	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.013	0.000	26.274	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.063	-0.002	29.773	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.025	-0.016	27.276	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.065	0.033	28.777	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.002	-0.003	29.392	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.020	-0.011	32.952	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.026	0.022	28.960	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.071	0.041	32.415	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.053	-0.031	33.871	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.023	-0.011	35.993	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.043	-0.037	34.647	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.890	0.947	36.790	0.031	0.031	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.048	0.003	39.737	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.021	0.002	42.079	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.903	-0.955	43.165	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.063	-0.019	38.144	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.002	-0.001	39.550	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.011	-0.001	41.751	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.007	0.017	43.096	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.001	-0.020	41.280	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.025	-0.029	43.828	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.783	-0.884	44.692	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.039	0.030	39.329	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.939	0.969	41.657	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.798	0.900	43.214	0.019	0.019	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.819	-0.896	42.592	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.005	-0.001	37.120	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.898	0.974	40.012	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.004	-0.018	39.316	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.016	0.030	36.330	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.005	-0.016	39.570	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.062	0.013	40.505	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ARG	1	1.003	1.000	38.212	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.019	0.016	36.156	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.026	0.017	36.259	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.018	-0.008	37.454	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.011	-0.006	34.479	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.881	0.962	29.621	0.024	0.024	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.006	-0.008	33.229	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.034	-0.009	35.144	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.843	-0.928	28.498	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.005	-0.019	29.637	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.026	0.029	31.520	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.039	-0.015	29.641	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.042	-0.007	21.809	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.932	-0.972	28.522	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.048	-0.016	27.018	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.023	-0.019	31.278	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.845	-0.930	34.882	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.893	0.947	37.573	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.012	-0.003	40.438	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.023	-0.024	43.496	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.085	0.047	46.842	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.042	-0.026	49.792	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.017	-0.012	52.747	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.003	-0.026	55.356	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.031	0.028	55.914	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.039	0.009	50.569	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.012	-0.001	49.996	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.055	-0.031	44.541	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.017	0.011	43.389	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.043	-0.026	39.037	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.066	0.032	38.873	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.057	0.001	33.053	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.022	0.013	32.254	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.799	-0.918	33.232	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.910	0.970	25.845	0.033	0.033	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.023	-0.020	29.203	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.864	0.926	31.060	0.028	0.028	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.021	0.020	28.337	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.013	-0.017	24.579	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.005	-0.016	27.810	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.892	-0.938	30.130	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.066	-0.025	24.877	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.059	-0.043	25.828	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.049	0.033	27.945	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.023	-0.015	26.129	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.016	-0.001	24.135	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.930	-0.960	27.432	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.005	-0.008	30.509	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.026	-0.011	25.101	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.018	-0.014	28.912	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.018	-0.013	30.628	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.068	-0.024	30.810	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.062	-0.025	27.528	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.065	-0.012	29.617	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.866	-0.906	31.847	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.120	-0.073	33.967	0.000	0.000	0.000	0.000	0.000	0.000

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