FMO DATABASE

FMODB ID: VRJ21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-431937.386442
FMO2-HF: Nuclear repulsion	404257.950404
FMO2-HF: Total energy	-27679.436038
FMO2-MP2: Total energy	-27761.612751

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.
-0.347	1.673	-0.014	-0.893	-1.111	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 : 0.044 / 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

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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	0.092	0.066	3.863	-0.168	1.502	-0.017	-0.832	-0.820	0.003
4	A	27	THR	0	0.045	-0.015	6.391	0.337	0.337	0.000	0.000	0.000	0.000
5	A	28	TYR	0	0.001	-0.049	8.654	-0.090	-0.090	0.000	0.000	0.000	0.000
6	A	29	SER	0	0.009	-0.006	10.912	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	30	GLU	-1	-0.784	-0.848	9.694	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	31	MET	0	-0.059	-0.006	8.063	-0.103	-0.103	0.000	0.000	0.000	0.000
9	A	32	ILE	0	-0.021	-0.014	11.931	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	33	ALA	0	0.039	0.020	15.389	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	34	ALA	0	-0.049	-0.007	13.455	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	35	ALA	0	0.021	0.002	15.478	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	36	ILE	0	-0.047	-0.036	17.210	0.000	0.000	0.000	0.000	0.000	0.000
14	A	37	ARG	1	0.894	0.931	14.621	0.169	0.169	0.000	0.000	0.000	0.000
15	A	38	ALA	0	0.005	0.025	18.791	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.815	-0.878	20.812	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	40	LYS	1	0.924	0.962	23.522	0.077	0.077	0.000	0.000	0.000	0.000
18	A	41	SER	0	0.031	0.023	27.159	0.004	0.004	0.000	0.000	0.000	0.000
19	A	42	ARG	1	0.984	0.991	29.141	0.012	0.012	0.000	0.000	0.000	0.000
20	A	43	GLY	0	0.012	-0.010	30.308	0.004	0.004	0.000	0.000	0.000	0.000
21	A	44	GLY	0	-0.015	0.004	26.610	0.004	0.004	0.000	0.000	0.000	0.000
22	A	45	SER	0	-0.020	-0.025	22.212	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	46	SER	0	0.000	0.009	24.219	0.017	0.017	0.000	0.000	0.000	0.000
24	A	47	ARG	1	0.930	0.933	20.260	-0.189	-0.189	0.000	0.000	0.000	0.000
25	A	48	GLN	0	0.043	0.009	20.346	0.025	0.025	0.000	0.000	0.000	0.000
26	A	49	SER	0	0.002	0.017	21.509	0.002	0.002	0.000	0.000	0.000	0.000
27	A	50	ILE	0	0.035	0.017	16.410	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	51	GLN	0	0.009	0.005	16.229	0.015	0.015	0.000	0.000	0.000	0.000
29	A	52	LYS	1	0.945	0.975	16.110	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	53	TYR	0	0.054	0.052	14.091	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	54	ILE	0	0.009	-0.010	10.629	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	55	LYS	1	0.908	0.937	11.237	-0.426	-0.426	0.000	0.000	0.000	0.000
33	A	56	SER	0	-0.011	-0.011	12.542	0.000	0.000	0.000	0.000	0.000	0.000
34	A	57	HIS	0	-0.034	-0.002	11.428	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	58	TYR	0	0.038	0.010	6.861	-0.284	-0.284	0.000	0.000	0.000	0.000
36	A	59	LYS	1	0.982	0.996	3.737	0.124	0.396	0.004	-0.059	-0.216	0.000
37	A	60	VAL	0	-0.042	-0.018	5.086	1.904	1.982	-0.001	-0.002	-0.075	0.000
38	A	61	GLY	0	0.076	0.035	7.785	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	62	HIS	0	0.066	0.021	10.032	-0.111	-0.111	0.000	0.000	0.000	0.000
40	A	63	ASN	0	0.045	0.021	12.889	-0.082	-0.082	0.000	0.000	0.000	0.000
41	A	64	ALA	0	0.022	0.013	10.831	-0.057	-0.057	0.000	0.000	0.000	0.000
42	A	65	ASP	-1	-0.831	-0.926	12.618	0.296	0.296	0.000	0.000	0.000	0.000
43	A	66	LEU	0	0.001	0.021	16.050	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	67	GLN	0	0.047	0.036	9.828	0.001	0.001	0.000	0.000	0.000	0.000
45	A	68	ILE	0	0.018	0.028	13.116	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	69	LYS	1	0.833	0.898	15.176	-0.352	-0.352	0.000	0.000	0.000	0.000
47	A	70	LEU	0	-0.002	0.008	16.002	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	71	SER	0	0.000	-0.017	14.187	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	72	ILE	0	-0.001	-0.004	16.608	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	73	ARG	1	0.926	0.965	19.473	-0.221	-0.221	0.000	0.000	0.000	0.000
51	A	74	ARG	1	0.994	0.998	16.420	-0.411	-0.411	0.000	0.000	0.000	0.000
52	A	75	LEU	0	0.032	0.016	16.670	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	76	LEU	0	-0.064	-0.023	20.608	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	77	ALA	0	-0.012	-0.002	23.949	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	78	ALA	0	0.013	0.011	21.993	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	79	GLY	0	0.006	0.017	24.074	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	80	VAL	0	0.060	0.028	19.987	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	81	LEU	0	-0.005	-0.001	20.145	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	82	LYS	1	0.855	0.921	23.579	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	83	GLN	0	0.072	0.035	26.090	0.006	0.006	0.000	0.000	0.000	0.000
61	A	84	THR	0	-0.041	-0.023	28.227	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	85	LYS	1	0.913	0.948	29.198	-0.094	-0.094	0.000	0.000	0.000	0.000
63	A	86	GLY	0	0.064	0.038	32.995	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	87	VAL	0	0.065	0.036	35.906	0.005	0.005	0.000	0.000	0.000	0.000
65	A	88	GLY	0	0.050	0.042	35.973	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	89	ALA	0	-0.020	-0.022	32.995	0.004	0.004	0.000	0.000	0.000	0.000
67	A	90	SER	0	0.019	-0.001	29.129	0.003	0.003	0.000	0.000	0.000	0.000
68	A	91	GLY	0	-0.045	-0.035	27.817	0.011	0.011	0.000	0.000	0.000	0.000
69	A	92	SER	0	-0.066	-0.004	26.559	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	93	PHE	0	0.000	-0.021	23.060	0.009	0.009	0.000	0.000	0.000	0.000
71	A	94	ARG	1	0.963	0.980	24.340	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	95	LEU	0	0.038	0.019	19.489	0.014	0.014	0.000	0.000	0.000	0.000
73	A	96	ALA	0	-0.045	-0.010	23.640	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	97	LYS	1	0.990	0.999	23.827	-0.008	-0.008	0.000	0.000	0.000	0.000

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