FMO DATABASE

FMODB ID: MM78Z

Calculation Name: 1HST-A-Xray309

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	76
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-435339.016373
FMO2-HF: Nuclear repulsion	407490.103234
FMO2-HF: Total energy	-27848.913139
FMO2-MP2: Total energy	-27931.70587

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:23:ACE )

Summations of interaction energy for fragment #1(A:23:ACE )

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.
1.002	1.815	-0.001	-0.382	-0.43	0.001

Interaction energy analysis for fragmet #1(A:23:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.025

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	25	HIS	1	0.856	0.917	3.835	2.082	2.803	-0.006	-0.337	-0.378	0.001
4	A	26	PRO	0	0.075	0.056	7.068	-0.165	-0.165	0.000	0.000	0.000	0.000
5	A	27	THR	0	0.039	0.019	10.294	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	28	TYR	0	0.040	0.016	11.091	0.063	0.063	0.000	0.000	0.000	0.000
7	A	29	SER	0	0.038	0.000	14.063	0.031	0.031	0.000	0.000	0.000	0.000
8	A	30	GLU	-1	-0.853	-0.919	14.066	-0.355	-0.355	0.000	0.000	0.000	0.000
9	A	31	MET	0	-0.080	-0.030	10.251	0.042	0.042	0.000	0.000	0.000	0.000
10	A	32	ILE	0	-0.027	-0.013	14.441	0.046	0.046	0.000	0.000	0.000	0.000
11	A	33	ALA	0	0.028	0.008	17.816	0.023	0.023	0.000	0.000	0.000	0.000
12	A	34	ALA	0	-0.059	-0.028	16.094	0.017	0.017	0.000	0.000	0.000	0.000
13	A	35	ALA	0	0.002	-0.014	17.224	0.021	0.021	0.000	0.000	0.000	0.000
14	A	36	ILE	0	-0.054	-0.020	18.867	0.012	0.012	0.000	0.000	0.000	0.000
15	A	37	ARG	1	0.951	0.967	18.151	0.126	0.126	0.000	0.000	0.000	0.000
16	A	38	ALA	0	0.004	0.022	20.615	0.006	0.006	0.000	0.000	0.000	0.000
17	A	39	GLU	-1	-0.864	-0.900	22.659	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	40	LYS	1	0.952	0.962	25.216	0.006	0.006	0.000	0.000	0.000	0.000
19	A	41	SER	0	-0.014	-0.025	28.824	0.003	0.003	0.000	0.000	0.000	0.000
20	A	42	ARG	1	0.975	1.008	31.374	0.003	0.003	0.000	0.000	0.000	0.000
21	A	43	GLY	0	0.023	-0.009	32.568	0.001	0.001	0.000	0.000	0.000	0.000
22	A	44	GLY	0	-0.023	0.005	28.912	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	45	SER	0	0.006	0.005	23.865	0.002	0.002	0.000	0.000	0.000	0.000
24	A	46	SER	0	0.022	0.039	25.577	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	47	ARG	1	1.004	0.978	21.341	0.046	0.046	0.000	0.000	0.000	0.000
26	A	48	GLN	0	0.008	-0.008	21.524	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	49	SER	0	0.006	0.003	21.310	0.008	0.008	0.000	0.000	0.000	0.000
28	A	50	ILE	0	0.060	0.041	18.386	0.004	0.004	0.000	0.000	0.000	0.000
29	A	51	GLN	0	-0.054	-0.033	17.063	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	52	LYS	1	0.985	0.978	16.449	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	53	TYR	0	0.052	0.049	15.940	0.024	0.024	0.000	0.000	0.000	0.000
32	A	54	ILE	0	0.016	0.003	12.155	0.007	0.007	0.000	0.000	0.000	0.000
33	A	55	LYS	1	0.902	0.932	12.081	0.019	0.019	0.000	0.000	0.000	0.000
34	A	56	SER	0	-0.022	-0.012	12.212	0.045	0.045	0.000	0.000	0.000	0.000
35	A	57	HIS	0	0.004	0.022	12.321	0.033	0.033	0.000	0.000	0.000	0.000
36	A	58	TYR	0	0.026	0.003	8.234	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	59	LYS	1	0.987	0.995	3.640	-1.297	-1.150	0.005	-0.042	-0.110	0.000
38	A	60	VAL	0	-0.038	-0.015	5.158	-0.314	-0.369	0.000	-0.003	0.058	0.000
39	A	61	GLY	0	0.042	0.020	7.883	0.138	0.138	0.000	0.000	0.000	0.000
40	A	62	HIS	0	0.059	0.016	9.341	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	63	ASN	0	0.034	0.030	12.572	0.009	0.009	0.000	0.000	0.000	0.000
42	A	64	ALA	0	0.028	0.014	11.982	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	65	ASP	-1	-0.883	-0.952	13.778	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	66	LEU	0	0.011	0.003	17.331	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	67	GLN	0	0.010	0.000	12.136	0.011	0.011	0.000	0.000	0.000	0.000
46	A	68	ILE	0	-0.011	-0.009	14.379	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	69	LYS	1	0.895	0.938	17.529	0.055	0.055	0.000	0.000	0.000	0.000
48	A	70	LEU	0	0.031	0.034	18.722	0.004	0.004	0.000	0.000	0.000	0.000
49	A	71	SER	0	0.038	0.009	17.309	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	72	ILE	0	0.001	0.013	19.910	0.007	0.007	0.000	0.000	0.000	0.000
51	A	73	ARG	1	0.919	0.959	22.520	0.081	0.081	0.000	0.000	0.000	0.000
52	A	74	ARG	1	1.002	0.989	19.909	0.175	0.175	0.000	0.000	0.000	0.000
53	A	75	LEU	0	0.009	0.009	20.205	0.000	0.000	0.000	0.000	0.000	0.000
54	A	76	LEU	0	-0.066	-0.024	24.263	0.008	0.008	0.000	0.000	0.000	0.000
55	A	77	ALA	0	0.017	0.014	27.469	0.006	0.006	0.000	0.000	0.000	0.000
56	A	78	ALA	0	-0.019	-0.013	26.094	0.003	0.003	0.000	0.000	0.000	0.000
57	A	79	GLY	0	0.023	0.027	28.046	0.002	0.002	0.000	0.000	0.000	0.000
58	A	80	VAL	0	0.004	-0.004	23.469	0.003	0.003	0.000	0.000	0.000	0.000
59	A	81	LEU	0	0.009	0.028	23.133	0.003	0.003	0.000	0.000	0.000	0.000
60	A	82	LYS	1	0.887	0.944	26.835	0.070	0.070	0.000	0.000	0.000	0.000
61	A	83	GLN	0	0.029	-0.027	28.983	0.000	0.000	0.000	0.000	0.000	0.000
62	A	84	THR	0	-0.064	-0.013	31.115	0.002	0.002	0.000	0.000	0.000	0.000
63	A	85	LYS	1	0.968	0.990	32.225	0.039	0.039	0.000	0.000	0.000	0.000
64	A	86	GLY	0	0.086	0.037	35.220	0.000	0.000	0.000	0.000	0.000	0.000
65	A	87	VAL	0	0.104	0.061	37.861	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	88	GLY	0	0.006	0.011	37.278	0.001	0.001	0.000	0.000	0.000	0.000
67	A	89	ALA	0	-0.061	-0.035	34.278	0.001	0.001	0.000	0.000	0.000	0.000
68	A	90	SER	0	0.032	-0.001	30.506	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	91	GLY	0	-0.046	-0.006	29.999	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	92	SER	0	-0.071	-0.037	28.515	0.000	0.000	0.000	0.000	0.000	0.000
71	A	93	PHE	0	-0.023	-0.028	24.991	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	94	ARG	1	1.061	1.031	26.637	0.046	0.046	0.000	0.000	0.000	0.000
73	A	95	LEU	0	0.028	0.011	22.873	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	96	ALA	0	-0.084	-0.059	26.835	0.009	0.009	0.000	0.000	0.000	0.000
75	A	97	LYS	1	0.950	0.966	28.611	0.043	0.043	0.000	0.000	0.000	0.000
76	A	98	NME	0	0.064	0.056	27.221	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:23:ACE )