FMO DATABASE

FMODB ID: 5383Z

Calculation Name: 1HST-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HST

Chain ID: A

ChEMBL ID:

UniProt ID: P02259

Base Structure: X-ray

Registration Date: 2023-06-19

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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-431164.342507
FMO2-HF: Nuclear repulsion	403486.357086
FMO2-HF: Total energy	-27677.985421
FMO2-MP2: Total energy	-27760.236566

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:24:SER)

Summations of interaction energy for fragment #1(A:24:SER)

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.
-2.419	-0.088	0.002	-1.006	-1.327	0.003

Interaction energy analysis for fragmet #1(A:24:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.007

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

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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	26	PRO	0	0.068	0.052	3.507	-1.288	0.812	0.003	-0.972	-1.131	0.003
4	A	27	THR	0	0.037	0.018	5.863	0.672	0.672	0.000	0.000	0.000	0.000
5	A	28	TYR	0	0.045	0.018	8.304	-0.141	-0.141	0.000	0.000	0.000	0.000
6	A	29	SER	0	0.037	-0.001	10.523	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	30	GLU	-1	-0.853	-0.920	8.834	-1.233	-1.233	0.000	0.000	0.000	0.000
8	A	31	MET	0	-0.081	-0.030	7.653	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	32	ILE	0	-0.021	-0.011	11.430	0.053	0.053	0.000	0.000	0.000	0.000
10	A	33	ALA	0	0.022	0.006	14.714	0.014	0.014	0.000	0.000	0.000	0.000
11	A	34	ALA	0	-0.058	-0.027	13.238	0.009	0.009	0.000	0.000	0.000	0.000
12	A	35	ALA	0	0.006	-0.013	15.071	0.032	0.032	0.000	0.000	0.000	0.000
13	A	36	ILE	0	-0.060	-0.022	16.615	0.031	0.031	0.000	0.000	0.000	0.000
14	A	37	ARG	1	0.954	0.967	14.067	0.518	0.518	0.000	0.000	0.000	0.000
15	A	38	ALA	0	0.005	0.022	18.574	0.001	0.001	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.864	-0.899	20.565	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	40	LYS	1	0.952	0.961	23.261	0.126	0.126	0.000	0.000	0.000	0.000
18	A	41	SER	0	-0.013	-0.025	26.906	0.016	0.016	0.000	0.000	0.000	0.000
19	A	42	ARG	1	0.973	1.007	29.379	0.035	0.035	0.000	0.000	0.000	0.000
20	A	43	GLY	0	0.024	-0.009	30.332	0.009	0.009	0.000	0.000	0.000	0.000
21	A	44	GLY	0	-0.024	0.004	26.571	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	45	SER	0	0.007	0.007	21.888	0.000	0.000	0.000	0.000	0.000	0.000
23	A	46	SER	0	0.023	0.039	23.852	0.010	0.010	0.000	0.000	0.000	0.000
24	A	47	ARG	1	1.002	0.976	19.676	-0.191	-0.191	0.000	0.000	0.000	0.000
25	A	48	GLN	0	0.009	-0.008	19.929	0.019	0.019	0.000	0.000	0.000	0.000
26	A	49	SER	0	0.004	0.002	20.338	0.015	0.015	0.000	0.000	0.000	0.000
27	A	50	ILE	0	0.059	0.041	16.285	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	51	GLN	0	-0.052	-0.032	15.769	0.021	0.021	0.000	0.000	0.000	0.000
29	A	52	LYS	1	0.985	0.978	15.729	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	53	TYR	0	0.050	0.048	13.983	0.038	0.038	0.000	0.000	0.000	0.000
31	A	54	ILE	0	0.020	0.004	10.517	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	55	LYS	1	0.902	0.933	11.336	-0.435	-0.435	0.000	0.000	0.000	0.000
33	A	56	SER	0	-0.023	-0.012	12.119	0.035	0.035	0.000	0.000	0.000	0.000
34	A	57	HIS	0	0.001	0.020	11.324	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	58	TYR	0	0.025	0.004	6.680	-0.261	-0.261	0.000	0.000	0.000	0.000
36	A	59	LYS	1	0.992	0.998	4.101	-1.056	-0.849	0.000	-0.031	-0.176	0.000
37	A	60	VAL	0	-0.037	-0.015	5.309	1.758	1.782	-0.001	-0.003	-0.020	0.000
38	A	61	GLY	0	0.042	0.020	7.755	0.057	0.057	0.000	0.000	0.000	0.000
39	A	62	HIS	0	0.059	0.015	9.782	-0.293	-0.293	0.000	0.000	0.000	0.000
40	A	63	ASN	0	0.031	0.029	12.225	-0.199	-0.199	0.000	0.000	0.000	0.000
41	A	64	ALA	0	0.029	0.014	11.094	-0.105	-0.105	0.000	0.000	0.000	0.000
42	A	65	ASP	-1	-0.884	-0.953	12.519	0.409	0.409	0.000	0.000	0.000	0.000
43	A	66	LEU	0	0.010	0.003	15.801	-0.091	-0.091	0.000	0.000	0.000	0.000
44	A	67	GLN	0	0.011	0.000	9.734	0.044	0.044	0.000	0.000	0.000	0.000
45	A	68	ILE	0	-0.017	-0.010	12.716	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	69	LYS	1	0.902	0.940	15.080	-0.333	-0.333	0.000	0.000	0.000	0.000
47	A	70	LEU	0	0.028	0.033	15.686	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	71	SER	0	0.040	0.009	14.034	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	72	ILE	0	0.001	0.012	16.472	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	73	ARG	1	0.919	0.959	19.323	-0.169	-0.169	0.000	0.000	0.000	0.000
51	A	74	ARG	1	1.002	0.989	16.254	-0.198	-0.198	0.000	0.000	0.000	0.000
52	A	75	LEU	0	0.008	0.009	16.399	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	76	LEU	0	-0.067	-0.026	20.428	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	77	ALA	0	0.021	0.015	23.695	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	78	ALA	0	-0.022	-0.013	21.641	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	79	GLY	0	0.023	0.027	23.621	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	80	VAL	0	0.007	-0.002	18.986	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	81	LEU	0	0.009	0.027	19.770	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	82	LYS	1	0.886	0.943	23.125	0.071	0.071	0.000	0.000	0.000	0.000
60	A	83	GLN	0	0.027	-0.028	25.840	0.011	0.011	0.000	0.000	0.000	0.000
61	A	84	THR	0	-0.062	-0.012	28.103	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	85	LYS	1	0.968	0.991	29.617	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	86	GLY	0	0.087	0.037	32.714	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	87	VAL	0	0.103	0.061	35.672	0.005	0.005	0.000	0.000	0.000	0.000
65	A	88	GLY	0	0.005	0.011	35.707	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	89	ALA	0	-0.060	-0.036	32.363	0.006	0.006	0.000	0.000	0.000	0.000
67	A	90	SER	0	0.034	-0.001	28.876	0.000	0.000	0.000	0.000	0.000	0.000
68	A	91	GLY	0	-0.049	-0.008	27.736	0.010	0.010	0.000	0.000	0.000	0.000
69	A	92	SER	0	-0.070	-0.036	26.247	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	93	PHE	0	-0.022	-0.028	22.507	0.002	0.002	0.000	0.000	0.000	0.000
71	A	94	ARG	1	1.064	1.033	23.985	0.055	0.055	0.000	0.000	0.000	0.000
72	A	95	LEU	0	0.027	0.012	18.933	0.009	0.009	0.000	0.000	0.000	0.000
73	A	96	ALA	0	-0.086	-0.053	23.074	0.011	0.011	0.000	0.000	0.000	0.000
74	A	97	LYS	1	1.012	1.015	23.563	0.095	0.095	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:SER)