FMO DATABASE

FMODB ID: K9K43

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

Total energy (hartree)

FMO2-HF: Electronic energy	-825634.00686
FMO2-HF: Nuclear repulsion	783282.324351
FMO2-HF: Total energy	-42351.682509
FMO2-MP2: Total energy	-42476.661159

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.
-17.852	-7.916	16.433	-8.927	-17.443	-0.058

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 : -0.029 / q_NPA : -0.029

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	0.008	0.011	3.767	0.460	2.161	-0.027	-0.728	-0.947	0.002
4	A	4	THR	0	0.011	0.013	6.202	-0.103	-0.103	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.026	-0.012	9.768	0.165	0.165	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.026	0.032	12.944	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.008	-0.029	16.609	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.031	0.011	19.252	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.014	0.007	19.394	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.953	0.962	22.638	0.158	0.158	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.029	0.011	21.048	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.084	-0.046	21.693	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.893	-0.947	22.938	-0.180	-0.180	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.053	-0.015	16.638	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.003	0.008	17.853	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.063	0.014	18.089	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.873	-0.915	16.659	-0.392	-0.392	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.078	0.064	12.195	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.065	0.038	11.291	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.031	0.032	10.405	-0.166	-0.166	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.002	-0.029	11.123	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.035	0.009	7.692	0.067	0.067	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.024	-0.033	6.440	-0.205	-0.205	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.023	-0.010	6.667	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.001	0.014	8.409	0.075	0.075	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.046	0.015	2.546	-0.325	0.078	0.932	-0.332	-1.004	-0.001
27	A	27	GLY	0	0.029	0.020	3.713	-0.047	0.232	0.002	-0.055	-0.226	0.000
28	A	28	ASN	0	-0.041	-0.036	4.734	0.372	0.438	-0.001	-0.002	-0.063	0.000
29	A	29	ILE	0	-0.053	-0.027	6.667	0.141	0.141	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.048	-0.026	2.493	-0.421	-0.256	2.179	-0.469	-1.876	-0.001
31	A	31	SER	0	-0.050	-0.017	5.195	0.225	0.264	-0.001	-0.002	-0.036	0.000
32	A	32	LYS	1	0.822	0.913	2.351	-4.521	-3.755	2.561	-0.779	-2.548	0.003
33	A	33	PRO	0	0.042	0.015	4.585	-0.442	-0.336	-0.001	-0.014	-0.091	0.000
34	A	34	GLY	0	0.061	0.015	4.420	-0.639	-0.508	-0.001	-0.009	-0.121	0.000
35	A	35	SER	0	-0.022	-0.010	5.915	-0.428	-0.428	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.022	-0.008	2.991	-0.573	0.292	0.141	-0.258	-0.748	-0.001
37	A	37	VAL	0	-0.061	-0.014	2.065	-10.315	-8.936	7.001	-3.438	-4.942	-0.032
38	A	38	ALA	0	-0.002	0.012	3.253	2.087	2.546	0.040	0.113	-0.612	-0.001
39	A	39	VAL	0	-0.009	-0.018	5.125	-0.194	-0.236	-0.001	-0.013	0.056	0.000
40	A	40	HIS	0	-0.038	-0.031	7.610	0.264	0.264	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.014	-0.011	10.791	0.035	0.035	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.033	-0.007	13.762	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.009	-0.020	16.925	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.820	-0.885	19.856	-0.201	-0.201	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.040	-0.013	19.910	0.026	0.026	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.015	-0.005	23.190	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.009	0.003	20.214	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.009	0.003	24.370	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.012	0.001	20.018	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.016	0.002	25.167	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.006	0.007	27.800	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.009	0.007	28.713	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.029	0.002	27.687	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.003	0.016	27.829	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.073	0.044	23.609	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.011	0.003	21.451	0.014	0.014	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.031	0.011	16.564	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.005	0.009	15.827	0.028	0.028	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.046	0.017	12.034	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.079	-0.025	8.233	0.107	0.107	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.022	0.021	3.479	-0.492	-0.265	0.010	-0.047	-0.190	0.000
62	A	62	MET	0	-0.009	0.001	4.061	-0.041	0.239	0.000	-0.074	-0.206	0.000
63	A	63	SER	0	0.023	-0.018	2.359	-2.276	0.581	3.577	-2.870	-3.563	-0.027
64	A	64	ILE	0	0.037	0.057	3.468	-1.506	-1.349	0.024	0.054	-0.236	0.000
65	A	65	GLY	0	0.079	0.055	5.656	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.021	-0.012	5.370	0.359	0.359	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.022	0.002	4.655	-0.298	-0.244	-0.001	-0.002	-0.049	0.000
68	A	68	GLU	-1	-0.811	-0.902	8.665	0.499	0.499	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.045	0.008	12.395	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.098	-0.054	15.420	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.963	0.987	8.939	-0.508	-0.508	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.037	0.005	10.738	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.964	0.992	12.462	-0.146	-0.146	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.789	-0.881	13.780	0.034	0.034	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.023	-0.018	8.525	-0.143	-0.143	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.002	-0.006	11.022	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.040	-0.005	13.175	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.877	0.912	12.181	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.032	0.015	7.814	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.030	-0.017	12.007	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.890	-0.928	15.381	-0.139	-0.139	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.000	-0.006	11.773	0.043	0.043	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.013	-0.007	12.175	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.073	-0.042	15.527	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.011	-0.010	18.156	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.774	0.874	15.420	0.338	0.338	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	-0.008	15.413	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.040	0.035	19.481	0.016	0.016	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.062	-0.022	18.315	0.022	0.022	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.017	0.012	20.906	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.906	0.939	19.268	0.100	0.100	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.033	-0.012	20.104	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.757	0.857	21.667	0.096	0.096	0.000	0.000	0.000	0.000
94	A	94	MET	0	0.011	0.008	16.463	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.021	-0.002	16.373	0.027	0.027	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.021	0.004	9.934	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.017	0.001	11.838	0.041	0.041	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.020	-0.001	8.020	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.010	-0.005	7.840	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.003	-0.003	6.990	0.526	0.526	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.002	-0.007	4.685	-0.240	-0.196	-0.001	-0.002	-0.041	0.000
102	A	102	ASN	0	0.009	-0.005	8.336	0.135	0.135	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.004	-0.011	9.679	0.096	0.096	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.872	-0.950	10.699	0.651	0.651	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.903	-0.933	10.965	0.589	0.589	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.077	-0.044	6.419	0.064	0.064	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.036	0.023	9.654	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	TRP	0	-0.003	-0.028	7.152	0.095	0.095	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.037	-0.020	9.794	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.003	0.003	12.444	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.006	0.011	13.165	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.021	0.011	12.033	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.078	-0.017	6.593	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)