FMO DATABASE

FMODB ID: 49Q1N

Calculation Name: 1HFO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HFO

Chain ID: A

ChEMBL ID:

UniProt ID: P81529

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	OptAll
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	113
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-825728.111178
FMO2-HF: Nuclear repulsion	783376.317319
FMO2-HF: Total energy	-42351.793858
FMO2-MP2: Total energy	-42476.777798

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:PRO)

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

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.
-18.35	-10.382	19.892	-9.718	-18.141	-0.062

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.035

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	PHE	0	0.010	0.004	3.846	0.567	2.117	-0.016	-0.739	-0.795	0.001
4	A	4	THR	0	-0.002	0.005	6.200	-0.114	-0.114	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.007	0.003	9.862	0.146	0.146	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.023	0.026	13.095	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.015	-0.035	16.858	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.027	0.014	19.693	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.011	0.010	19.736	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.918	0.932	22.523	0.135	0.135	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.004	-0.007	21.179	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.072	-0.042	21.729	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.837	-0.907	22.817	-0.157	-0.157	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.046	-0.013	16.742	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.013	0.022	18.054	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.061	0.009	17.966	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.821	-0.887	16.626	-0.354	-0.354	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.054	0.045	12.639	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.057	0.038	11.355	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.039	0.035	10.221	-0.148	-0.148	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.019	-0.035	10.990	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.022	-0.003	7.594	0.065	0.065	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.013	-0.024	6.277	-0.131	-0.131	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.015	-0.003	6.580	-0.092	-0.092	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.003	0.014	8.268	0.079	0.079	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.037	0.006	2.638	-0.392	0.123	0.702	-0.275	-0.943	0.000
27	A	27	GLY	0	0.037	0.020	3.653	-0.101	0.238	0.003	-0.081	-0.261	0.000
28	A	28	ASN	0	-0.052	-0.036	4.629	0.307	0.385	-0.001	-0.002	-0.075	0.000
29	A	29	ILE	0	-0.029	-0.015	6.704	0.130	0.130	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.023	-0.014	2.267	-0.345	-0.433	2.610	-0.555	-1.967	-0.001
31	A	31	SER	0	-0.048	-0.019	5.034	0.223	0.294	-0.001	-0.004	-0.066	0.000
32	A	32	LYS	1	0.820	0.918	2.349	-4.463	-3.816	2.759	-0.757	-2.649	0.004
33	A	33	PRO	0	0.046	0.016	4.744	-0.422	-0.322	-0.001	-0.012	-0.088	0.000
34	A	34	GLY	0	0.056	0.017	4.464	-0.647	-0.527	-0.001	-0.008	-0.111	0.000
35	A	35	SER	0	-0.024	-0.013	5.853	-0.454	-0.454	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.023	-0.004	3.212	-0.412	0.519	0.080	-0.282	-0.728	-0.001
37	A	37	VAL	0	-0.053	-0.011	1.967	-10.776	-10.744	9.347	-3.927	-5.452	-0.037
38	A	38	ALA	0	0.015	0.020	3.347	1.966	2.352	0.036	0.108	-0.530	0.000
39	A	39	VAL	0	-0.019	-0.023	4.956	-0.074	-0.089	-0.001	-0.011	0.028	0.000
40	A	40	HIS	0	-0.041	-0.027	7.590	0.208	0.208	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.031	-0.022	10.816	0.045	0.045	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.037	-0.008	13.903	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.022	-0.009	17.210	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.815	-0.885	20.314	-0.181	-0.181	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.047	-0.017	20.112	0.025	0.025	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.015	-0.016	23.448	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.016	0.011	20.278	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.007	0.003	24.401	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.018	0.003	19.969	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.034	0.011	25.229	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.004	-0.001	27.800	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.002	0.006	28.978	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.031	0.004	27.706	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.004	0.021	27.928	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.060	0.038	24.164	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.015	0.006	21.755	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.027	0.010	16.656	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.003	-0.001	16.087	0.028	0.028	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.066	0.026	12.283	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.107	-0.050	8.208	0.112	0.112	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.015	0.024	3.633	-0.443	-0.246	0.005	-0.037	-0.164	0.000
62	A	62	MET	0	0.003	0.002	4.171	-0.120	0.164	-0.001	-0.080	-0.203	0.000
63	A	63	SER	0	0.009	-0.025	2.428	-2.426	0.210	4.324	-3.251	-3.709	-0.028
64	A	64	ILE	0	0.049	0.063	3.275	-1.580	-1.565	0.050	0.202	-0.267	0.000
65	A	65	GLY	0	0.067	0.040	5.755	-0.096	-0.096	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.002	0.000	5.145	0.406	0.497	-0.001	-0.001	-0.089	0.000
67	A	67	ILE	0	-0.019	0.007	4.372	-0.298	-0.219	-0.001	-0.006	-0.072	0.000
68	A	68	GLU	-1	-0.822	-0.903	8.280	0.554	0.554	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.009	-0.011	12.083	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.065	-0.044	14.792	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.939	0.981	8.781	-0.591	-0.591	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.055	0.006	10.515	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.969	0.990	12.196	-0.173	-0.173	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.787	-0.873	13.893	0.081	0.081	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.019	-0.013	8.308	-0.140	-0.140	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.005	0.001	10.892	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.049	-0.012	13.066	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.868	0.904	12.211	-0.090	-0.090	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.010	0.002	7.937	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.013	-0.011	12.062	-0.042	-0.042	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.892	-0.933	15.574	-0.095	-0.095	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.001	0.000	11.770	0.035	0.035	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.002	-0.011	12.215	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.053	-0.034	15.696	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.023	-0.021	18.351	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.761	0.865	15.471	0.286	0.286	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.006	-0.001	15.362	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.030	0.030	19.609	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.046	-0.016	18.411	0.019	0.019	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.014	0.014	21.012	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.882	0.936	19.481	0.066	0.066	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.018	-0.009	20.424	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.761	0.860	21.812	0.074	0.074	0.000	0.000	0.000	0.000
94	A	94	MET	0	0.001	0.012	16.554	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.001	0.000	16.468	0.026	0.026	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.009	-0.004	9.842	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.030	0.024	11.861	0.049	0.049	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.010	-0.012	8.116	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.004	-0.004	8.018	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.006	-0.001	6.846	0.560	0.560	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.011	-0.001	4.880	-0.242	-0.242	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.002	-0.016	8.437	0.201	0.201	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.023	-0.005	9.527	0.126	0.126	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.847	-0.905	10.578	0.629	0.629	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.868	-0.916	10.570	0.598	0.598	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.080	-0.038	6.309	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.026	0.017	9.536	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.006	-0.024	7.077	0.045	0.045	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.042	-0.021	9.841	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.001	0.001	12.456	0.022	0.022	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.032	-0.002	12.615	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.001	0.012	11.875	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.076	-0.060	6.639	0.118	0.118	0.000	0.000	0.000	0.000

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