FMO DATABASE

FMODB ID: YYJQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-431191.599892
FMO2-HF: Nuclear repulsion	403512.761961
FMO2-HF: Total energy	-27678.837932
FMO2-MP2: Total energy	-27761.056518

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.
-1.149	1.398	0.016	-1.148	-1.416	0.001

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 : 0.017 / q_NPA : 0.003

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	0.067	0.052	3.383	-1.069	1.281	0.018	-1.124	-1.244	0.001
4	A	27	THR	0	0.025	-0.021	5.732	0.377	0.377	0.000	0.000	0.000	0.000
5	A	28	TYR	0	0.019	-0.022	8.209	-0.199	-0.199	0.000	0.000	0.000	0.000
6	A	29	SER	0	0.026	0.007	10.533	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	30	GLU	-1	-0.804	-0.857	8.838	-0.306	-0.306	0.000	0.000	0.000	0.000
8	A	31	MET	0	-0.088	-0.034	7.935	-0.143	-0.143	0.000	0.000	0.000	0.000
9	A	32	ILE	0	-0.005	-0.008	11.288	0.011	0.011	0.000	0.000	0.000	0.000
10	A	33	ALA	0	0.047	0.020	14.591	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	34	ALA	0	-0.070	-0.030	13.080	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	35	ALA	0	0.015	0.000	14.977	0.010	0.010	0.000	0.000	0.000	0.000
13	A	36	ILE	0	-0.055	-0.021	16.615	0.024	0.024	0.000	0.000	0.000	0.000
14	A	37	ARG	1	0.920	0.944	13.891	0.332	0.332	0.000	0.000	0.000	0.000
15	A	38	ALA	0	0.005	0.019	18.609	0.002	0.002	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.845	-0.887	20.549	-0.073	-0.073	0.000	0.000	0.000	0.000
17	A	40	LYS	1	0.976	0.981	23.261	0.134	0.134	0.000	0.000	0.000	0.000
18	A	41	SER	0	-0.017	-0.021	26.906	0.011	0.011	0.000	0.000	0.000	0.000
19	A	42	ARG	1	0.975	1.000	29.379	0.044	0.044	0.000	0.000	0.000	0.000
20	A	43	GLY	0	0.027	-0.005	30.290	0.008	0.008	0.000	0.000	0.000	0.000
21	A	44	GLY	0	-0.023	0.003	26.505	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	45	SER	0	-0.004	-0.013	21.843	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	46	SER	0	-0.005	0.008	23.828	0.019	0.019	0.000	0.000	0.000	0.000
24	A	47	ARG	1	0.931	0.931	19.784	-0.133	-0.133	0.000	0.000	0.000	0.000
25	A	48	GLN	0	0.037	0.008	19.919	0.014	0.014	0.000	0.000	0.000	0.000
26	A	49	SER	0	0.008	0.021	20.324	0.007	0.007	0.000	0.000	0.000	0.000
27	A	50	ILE	0	0.055	0.040	16.259	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	51	GLN	0	-0.012	-0.008	15.747	0.014	0.014	0.000	0.000	0.000	0.000
29	A	52	LYS	1	1.000	0.991	15.712	0.009	0.009	0.000	0.000	0.000	0.000
30	A	53	TYR	0	0.041	0.044	13.955	0.011	0.011	0.000	0.000	0.000	0.000
31	A	54	ILE	0	0.028	0.004	10.503	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	55	LYS	1	0.892	0.937	11.377	-0.281	-0.281	0.000	0.000	0.000	0.000
33	A	56	SER	0	-0.028	-0.016	12.248	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	57	HIS	0	-0.026	0.001	11.436	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	58	TYR	0	0.020	0.001	6.752	-0.340	-0.340	0.000	0.000	0.000	0.000
36	A	59	LYS	1	0.989	0.995	4.169	0.282	0.462	-0.001	-0.021	-0.159	0.000
37	A	60	VAL	0	-0.040	-0.016	5.309	1.452	1.469	-0.001	-0.003	-0.013	0.000
38	A	61	GLY	0	0.050	0.026	7.726	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	62	HIS	0	0.062	0.015	9.749	-0.170	-0.170	0.000	0.000	0.000	0.000
40	A	63	ASN	0	0.023	0.023	12.210	-0.127	-0.127	0.000	0.000	0.000	0.000
41	A	64	ALA	0	0.030	0.008	10.964	-0.054	-0.054	0.000	0.000	0.000	0.000
42	A	65	ASP	-1	-0.787	-0.901	12.501	0.246	0.246	0.000	0.000	0.000	0.000
43	A	66	LEU	0	0.011	0.018	15.761	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	67	GLN	0	0.025	0.024	9.555	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	68	ILE	0	-0.010	-0.009	12.831	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	69	LYS	1	0.829	0.898	15.076	-0.277	-0.277	0.000	0.000	0.000	0.000
47	A	70	LEU	0	0.008	0.027	15.562	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	71	SER	0	0.014	-0.004	13.882	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	72	ILE	0	0.028	0.019	16.481	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	73	ARG	1	0.933	0.964	19.329	-0.175	-0.175	0.000	0.000	0.000	0.000
51	A	74	ARG	1	0.996	0.987	16.183	-0.344	-0.344	0.000	0.000	0.000	0.000
52	A	75	LEU	0	0.013	0.012	16.185	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	76	LEU	0	-0.073	-0.027	20.329	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	77	ALA	0	0.025	0.013	23.801	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	78	ALA	0	-0.025	-0.017	21.478	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	79	GLY	0	0.052	0.042	23.537	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	80	VAL	0	0.032	0.008	19.140	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	81	LEU	0	0.006	0.034	19.447	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	82	LYS	1	0.831	0.917	23.004	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	83	GLN	0	0.050	0.002	25.769	0.005	0.005	0.000	0.000	0.000	0.000
61	A	84	THR	0	-0.052	-0.023	28.111	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	85	LYS	1	0.951	0.973	29.062	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	86	GLY	0	0.080	0.039	32.715	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	87	VAL	0	0.097	0.055	35.670	0.005	0.005	0.000	0.000	0.000	0.000
65	A	88	GLY	0	0.013	0.018	35.698	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	89	ALA	0	-0.067	-0.043	32.544	0.002	0.002	0.000	0.000	0.000	0.000
67	A	90	SER	0	0.053	0.010	28.732	0.002	0.002	0.000	0.000	0.000	0.000
68	A	91	GLY	0	-0.055	-0.012	27.733	0.009	0.009	0.000	0.000	0.000	0.000
69	A	92	SER	0	-0.076	-0.029	26.247	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	93	PHE	0	-0.010	-0.029	22.585	0.009	0.009	0.000	0.000	0.000	0.000
71	A	94	ARG	1	1.021	1.012	23.944	0.002	0.002	0.000	0.000	0.000	0.000
72	A	95	LEU	0	0.033	0.017	18.805	0.012	0.012	0.000	0.000	0.000	0.000
73	A	96	ALA	0	-0.086	-0.051	22.939	0.000	0.000	0.000	0.000	0.000	0.000
74	A	97	LYS	1	1.021	1.016	23.508	0.031	0.031	0.000	0.000	0.000	0.000

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