FMO DATABASE

FMODB ID: 1429Z

Calculation Name: 4HQB-D-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HQB

Chain ID: D

ChEMBL ID:

UniProt ID: Q9RY80

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	115
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-880913.179212
FMO2-HF: Nuclear repulsion	837118.198143
FMO2-HF: Total energy	-43794.981069
FMO2-MP2: Total energy	-43925.795966

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(D:0:ACE )

Summations of interaction energy for fragment #1(D:0:ACE )

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.
0.246	0.915	-0.007	-0.4	-0.262	-0.001

Interaction energy analysis for fragmet #1(D:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.014

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	D	2	LEU	0	0.053	0.025	3.823	1.151	1.929	-0.007	-0.387	-0.384	-0.001
4	D	3	GLN	0	-0.035	-0.020	7.262	-0.059	-0.059	0.000	0.000	0.000	0.000
5	D	4	ILE	0	0.014	0.012	10.683	0.090	0.090	0.000	0.000	0.000	0.000
6	D	5	GLU	-1	-0.942	-0.955	14.137	-0.200	-0.200	0.000	0.000	0.000	0.000
7	D	6	PHE	0	0.013	-0.013	16.802	0.022	0.022	0.000	0.000	0.000	0.000
8	D	7	ILE	0	-0.042	-0.005	20.459	0.008	0.008	0.000	0.000	0.000	0.000
9	D	8	THR	0	0.032	0.003	23.029	0.005	0.005	0.000	0.000	0.000	0.000
10	D	9	ASP	-1	-0.849	-0.931	25.247	-0.117	-0.117	0.000	0.000	0.000	0.000
11	D	10	LEU	0	-0.003	-0.012	28.114	0.010	0.010	0.000	0.000	0.000	0.000
12	D	11	GLY	0	-0.051	-0.016	28.400	0.006	0.006	0.000	0.000	0.000	0.000
13	D	12	ALA	0	-0.023	0.001	25.205	0.000	0.000	0.000	0.000	0.000	0.000
14	D	13	ARG	1	0.987	0.978	21.985	0.123	0.123	0.000	0.000	0.000	0.000
15	D	14	VAL	0	0.009	0.011	18.745	-0.004	-0.004	0.000	0.000	0.000	0.000
16	D	15	THR	0	0.015	0.008	13.589	0.003	0.003	0.000	0.000	0.000	0.000
17	D	16	VAL	0	-0.021	-0.003	13.553	-0.007	-0.007	0.000	0.000	0.000	0.000
18	D	17	ASN	0	-0.008	-0.013	8.373	0.171	0.171	0.000	0.000	0.000	0.000
19	D	18	VAL	0	-0.003	-0.001	8.840	0.134	0.134	0.000	0.000	0.000	0.000
20	D	19	GLU	-1	-0.816	-0.901	6.346	-1.432	-1.432	0.000	0.000	0.000	0.000
21	D	20	HIS	0	0.032	0.021	5.297	-0.677	-0.786	0.000	-0.013	0.122	0.000
22	D	21	GLU	-1	-0.883	-0.936	6.680	0.022	0.022	0.000	0.000	0.000	0.000
23	D	22	SER	0	-0.074	-0.054	8.514	0.095	0.095	0.000	0.000	0.000	0.000
24	D	23	ARG	1	0.919	0.950	10.724	0.510	0.510	0.000	0.000	0.000	0.000
25	D	24	LEU	0	0.019	0.014	11.509	-0.005	-0.005	0.000	0.000	0.000	0.000
26	D	25	LEU	0	0.004	-0.015	12.946	0.033	0.033	0.000	0.000	0.000	0.000
27	D	26	ASP	-1	-0.887	-0.932	15.666	-0.223	-0.223	0.000	0.000	0.000	0.000
28	D	27	VAL	0	0.017	0.004	12.876	0.027	0.027	0.000	0.000	0.000	0.000
29	D	28	GLN	0	-0.010	-0.018	16.131	0.020	0.020	0.000	0.000	0.000	0.000
30	D	29	ARG	1	0.857	0.941	18.415	0.174	0.174	0.000	0.000	0.000	0.000
31	D	30	HIS	0	-0.100	-0.039	18.942	0.031	0.031	0.000	0.000	0.000	0.000
32	D	31	TYR	0	0.012	-0.005	16.683	0.026	0.026	0.000	0.000	0.000	0.000
33	D	32	GLY	0	0.056	0.038	21.448	0.019	0.019	0.000	0.000	0.000	0.000
34	D	33	ARG	1	0.913	0.934	22.548	0.182	0.182	0.000	0.000	0.000	0.000
35	D	34	LEU	0	-0.064	-0.016	23.343	0.013	0.013	0.000	0.000	0.000	0.000
36	D	35	GLY	0	-0.017	0.006	26.594	0.008	0.008	0.000	0.000	0.000	0.000
37	D	36	TRP	0	-0.044	-0.016	19.955	-0.003	-0.003	0.000	0.000	0.000	0.000
38	D	37	THR	0	0.007	0.012	23.745	0.002	0.002	0.000	0.000	0.000	0.000
39	D	38	SER	0	-0.036	-0.024	18.802	-0.009	-0.009	0.000	0.000	0.000	0.000
40	D	39	GLY	0	0.010	0.017	21.232	0.008	0.008	0.000	0.000	0.000	0.000
41	D	40	GLU	-1	-0.941	-0.975	22.721	-0.089	-0.089	0.000	0.000	0.000	0.000
42	D	41	ILE	0	-0.068	-0.032	25.999	-0.001	-0.001	0.000	0.000	0.000	0.000
43	D	42	PRO	0	0.005	0.014	26.481	0.005	0.005	0.000	0.000	0.000	0.000
44	D	43	SER	0	0.064	0.017	29.028	0.000	0.000	0.000	0.000	0.000	0.000
45	D	44	GLY	0	-0.041	-0.011	32.605	0.002	0.002	0.000	0.000	0.000	0.000
46	D	45	GLY	0	-0.033	-0.006	32.241	0.002	0.002	0.000	0.000	0.000	0.000
47	D	46	TYR	0	0.036	-0.018	24.646	0.002	0.002	0.000	0.000	0.000	0.000
48	D	47	GLN	0	-0.029	-0.005	28.276	0.006	0.006	0.000	0.000	0.000	0.000
49	D	48	PHE	0	-0.002	-0.008	24.938	-0.003	-0.003	0.000	0.000	0.000	0.000
50	D	49	PRO	0	0.039	0.019	28.227	0.004	0.004	0.000	0.000	0.000	0.000
51	D	50	ILE	0	-0.016	-0.008	31.343	-0.003	-0.003	0.000	0.000	0.000	0.000
52	D	51	GLU	-1	-0.808	-0.896	32.563	-0.026	-0.026	0.000	0.000	0.000	0.000
53	D	52	ASN	0	0.008	-0.024	27.579	0.003	0.003	0.000	0.000	0.000	0.000
54	D	53	GLU	-1	-0.812	-0.879	31.112	-0.049	-0.049	0.000	0.000	0.000	0.000
55	D	54	ALA	0	-0.009	-0.002	33.501	-0.003	-0.003	0.000	0.000	0.000	0.000
56	D	55	ASP	-1	-0.841	-0.914	31.303	-0.058	-0.058	0.000	0.000	0.000	0.000
57	D	56	PHE	0	0.018	0.000	26.151	-0.006	-0.006	0.000	0.000	0.000	0.000
58	D	57	ASP	-1	-0.723	-0.810	24.646	-0.125	-0.125	0.000	0.000	0.000	0.000
59	D	58	TRP	0	0.000	-0.021	25.870	-0.008	-0.008	0.000	0.000	0.000	0.000
60	D	59	SER	0	-0.044	-0.062	24.782	-0.006	-0.006	0.000	0.000	0.000	0.000
61	D	60	LEU	0	-0.027	0.000	20.660	-0.015	-0.015	0.000	0.000	0.000	0.000
62	D	61	ILE	0	-0.061	-0.029	22.274	-0.008	-0.008	0.000	0.000	0.000	0.000
63	D	62	GLY	0	0.023	0.006	24.652	0.006	0.006	0.000	0.000	0.000	0.000
64	D	63	ALA	0	-0.083	-0.031	25.922	0.008	0.008	0.000	0.000	0.000	0.000
65	D	64	ARG	1	0.978	0.982	29.030	0.075	0.075	0.000	0.000	0.000	0.000
66	D	65	LYS	1	0.941	0.979	31.756	0.061	0.061	0.000	0.000	0.000	0.000
67	D	66	TRP	0	-0.036	-0.031	34.628	-0.002	-0.002	0.000	0.000	0.000	0.000
68	D	67	LYS	1	0.884	0.935	38.206	0.044	0.044	0.000	0.000	0.000	0.000
69	D	68	SER	0	-0.020	-0.005	41.002	0.000	0.000	0.000	0.000	0.000	0.000
70	D	69	PRO	0	0.016	-0.004	44.474	0.001	0.001	0.000	0.000	0.000	0.000
71	D	70	GLU	-1	-0.903	-0.945	46.651	-0.035	-0.035	0.000	0.000	0.000	0.000
72	D	71	GLY	0	-0.068	-0.032	46.249	0.002	0.002	0.000	0.000	0.000	0.000
73	D	72	GLU	-1	-0.958	-0.970	43.627	-0.039	-0.039	0.000	0.000	0.000	0.000
74	D	73	GLU	-1	-0.802	-0.887	39.132	-0.047	-0.047	0.000	0.000	0.000	0.000
75	D	74	LEU	0	-0.048	-0.035	39.120	0.001	0.001	0.000	0.000	0.000	0.000
76	D	75	VAL	0	-0.002	0.008	32.739	-0.003	-0.003	0.000	0.000	0.000	0.000
77	D	76	ILE	0	-0.042	-0.013	34.025	0.002	0.002	0.000	0.000	0.000	0.000
78	D	77	HIS	0	0.068	0.021	27.551	0.000	0.000	0.000	0.000	0.000	0.000
79	D	78	ARG	1	0.885	0.926	26.245	0.123	0.123	0.000	0.000	0.000	0.000
80	D	79	GLY	0	0.017	0.013	31.971	0.004	0.004	0.000	0.000	0.000	0.000
81	D	80	HIS	0	-0.049	-0.009	34.511	0.008	0.008	0.000	0.000	0.000	0.000
82	D	81	ALA	0	0.024	0.001	36.066	-0.003	-0.003	0.000	0.000	0.000	0.000
83	D	82	TYR	0	-0.060	-0.034	34.079	0.005	0.005	0.000	0.000	0.000	0.000
84	D	83	ARG	1	1.032	1.012	38.155	0.034	0.034	0.000	0.000	0.000	0.000
85	D	84	ARG	1	0.886	0.919	38.713	0.040	0.040	0.000	0.000	0.000	0.000
86	D	85	NME	0	-0.018	0.004	40.606	0.002	0.002	0.000	0.000	0.000	0.000
87	D	100	ACE	0	-0.032	-0.033	39.858	0.001	0.001	0.000	0.000	0.000	0.000
88	D	101	ILE	0	0.005	0.021	36.464	0.000	0.000	0.000	0.000	0.000	0.000
89	D	102	LYS	1	0.958	0.990	37.006	0.032	0.032	0.000	0.000	0.000	0.000
90	D	103	TYR	0	0.040	0.021	35.020	0.001	0.001	0.000	0.000	0.000	0.000
91	D	104	SER	0	-0.042	-0.021	36.291	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	105	ARG	1	0.975	0.995	36.182	0.054	0.054	0.000	0.000	0.000	0.000
93	D	106	GLY	0	-0.005	-0.015	40.850	0.002	0.002	0.000	0.000	0.000	0.000
94	D	107	ALA	0	-0.039	-0.017	40.517	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	108	NME	0	0.040	0.037	42.207	0.000	0.000	0.000	0.000	0.000	0.000
96	D	125	ACE	0	-0.008	-0.015	42.370	0.000	0.000	0.000	0.000	0.000	0.000
97	D	126	VAL	0	0.015	0.008	36.118	0.000	0.000	0.000	0.000	0.000	0.000
98	D	127	SER	0	-0.018	-0.028	35.754	-0.001	-0.001	0.000	0.000	0.000	0.000
99	D	128	LEU	0	0.024	0.033	30.009	-0.001	-0.001	0.000	0.000	0.000	0.000
100	D	129	ALA	0	0.028	0.013	30.562	-0.003	-0.003	0.000	0.000	0.000	0.000
101	D	130	ILE	0	-0.049	-0.025	32.244	0.003	0.003	0.000	0.000	0.000	0.000
102	D	131	PHE	0	0.007	0.023	30.439	0.000	0.000	0.000	0.000	0.000	0.000
103	D	132	ARG	1	0.943	0.941	33.760	0.026	0.026	0.000	0.000	0.000	0.000
104	D	133	GLY	0	0.011	0.016	33.978	0.000	0.000	0.000	0.000	0.000	0.000
105	D	134	GLY	0	0.057	0.023	31.359	-0.003	-0.003	0.000	0.000	0.000	0.000
106	D	135	LYS	1	0.882	0.934	29.041	0.022	0.022	0.000	0.000	0.000	0.000
107	D	136	ARG	1	0.774	0.872	28.672	0.046	0.046	0.000	0.000	0.000	0.000
108	D	137	GLN	0	-0.002	0.013	23.166	-0.002	-0.002	0.000	0.000	0.000	0.000
109	D	138	GLU	-1	-0.781	-0.892	23.897	-0.056	-0.056	0.000	0.000	0.000	0.000
110	D	139	ARG	1	0.908	0.949	18.657	0.073	0.073	0.000	0.000	0.000	0.000
111	D	140	TYR	0	-0.033	-0.033	21.474	-0.014	-0.014	0.000	0.000	0.000	0.000
112	D	141	ALA	0	0.033	0.024	24.227	-0.004	-0.004	0.000	0.000	0.000	0.000
113	D	142	VAL	0	-0.035	-0.015	25.238	-0.010	-0.010	0.000	0.000	0.000	0.000
114	D	143	PRO	0	-0.038	-0.005	23.239	0.006	0.006	0.000	0.000	0.000	0.000
115	D	144	NME	0	0.009	0.015	25.737	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:0:ACE )