FMO DATABASE

FMODB ID: JMZ39

Calculation Name: 2HIQ-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HIQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACX3

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	98
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-673391.531779
FMO2-HF: Nuclear repulsion	636058.704791
FMO2-HF: Total energy	-37332.826989
FMO2-MP2: Total energy	-37444.0944

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:8:ACE )

Summations of interaction energy for fragment #1(A:8: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.
-0.755	0.073000000000001	0.004	-0.443	-0.388	0

Interaction energy analysis for fragmet #1(A:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.020

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].
3	A	10	THR	0	0.025	0.009	3.848	1.308	1.964	-0.005	-0.323	-0.327
4	A	11	LEU	0	-0.011	0.006	7.147	0.048	0.048	0.000	0.000	0.000
5	A	12	LEU	0	-0.034	-0.013	9.997	0.116	0.116	0.000	0.000	0.000
6	A	13	GLN	0	-0.013	-0.003	13.576	0.002	0.002	0.000	0.000	0.000
7	A	14	LEU	0	0.002	-0.028	16.378	0.020	0.020	0.000	0.000	0.000
8	A	15	HIS	0	0.001	0.011	19.909	-0.004	-0.004	0.000	0.000	0.000
9	A	16	PHE	0	0.015	-0.002	23.402	-0.001	-0.001	0.000	0.000	0.000
10	A	17	ALA	0	0.071	0.048	26.943	0.001	0.001	0.000	0.000	0.000
11	A	18	PHE	0	-0.039	-0.039	29.600	-0.005	-0.005	0.000	0.000	0.000
12	A	19	ASN	0	0.053	0.018	31.697	0.001	0.001	0.000	0.000	0.000
13	A	20	GLY	0	-0.004	0.031	33.331	0.004	0.004	0.000	0.000	0.000
14	A	21	PRO	0	-0.035	-0.038	33.383	-0.001	-0.001	0.000	0.000	0.000
15	A	22	PHE	0	0.056	0.011	30.614	-0.006	-0.006	0.000	0.000	0.000
16	A	23	GLY	0	0.032	0.009	31.332	0.004	0.004	0.000	0.000	0.000
17	A	24	ASP	-1	-0.913	-0.968	31.757	-0.085	-0.085	0.000	0.000	0.000
18	A	25	ALA	0	0.000	0.010	33.575	-0.002	-0.002	0.000	0.000	0.000
19	A	26	MET	0	-0.057	-0.011	28.650	-0.005	-0.005	0.000	0.000	0.000
20	A	27	ALA	0	-0.021	-0.008	29.366	-0.007	-0.007	0.000	0.000	0.000
21	A	28	GLU	-1	-0.994	-0.994	30.384	-0.079	-0.079	0.000	0.000	0.000
22	A	29	GLN	0	0.002	0.005	32.991	0.001	0.001	0.000	0.000	0.000
23	A	30	LEU	0	-0.030	-0.035	27.802	-0.004	-0.004	0.000	0.000	0.000
24	A	31	LYS	1	0.988	1.013	27.867	0.104	0.104	0.000	0.000	0.000
25	A	32	PRO	0	0.028	0.002	27.724	-0.011	-0.011	0.000	0.000	0.000
26	A	33	LEU	0	-0.019	0.001	25.005	-0.010	-0.010	0.000	0.000	0.000
27	A	34	ALA	0	0.007	0.000	23.524	-0.019	-0.019	0.000	0.000	0.000
28	A	35	GLU	-1	-0.945	-0.977	22.893	-0.151	-0.151	0.000	0.000	0.000
29	A	36	SER	0	-0.093	-0.054	23.750	-0.012	-0.012	0.000	0.000	0.000
30	A	37	ILE	0	-0.004	-0.009	18.401	-0.011	-0.011	0.000	0.000	0.000
31	A	38	ASN	0	-0.004	-0.006	18.965	-0.055	-0.055	0.000	0.000	0.000
32	A	39	GLN	0	-0.062	-0.021	19.338	-0.012	-0.012	0.000	0.000	0.000
33	A	40	GLU	-1	-0.899	-0.948	17.539	-0.236	-0.236	0.000	0.000	0.000
34	A	41	PRO	0	0.004	0.004	15.978	-0.043	-0.043	0.000	0.000	0.000
35	A	42	GLY	0	0.044	-0.007	11.872	-0.021	-0.021	0.000	0.000	0.000
36	A	43	PHE	0	-0.039	-0.003	11.156	-0.186	-0.186	0.000	0.000	0.000
37	A	44	LEU	0	-0.031	-0.002	8.004	0.016	0.016	0.000	0.000	0.000
38	A	45	TRP	0	0.016	0.005	10.750	0.121	0.121	0.000	0.000	0.000
39	A	46	LYS	1	0.891	0.943	14.323	0.199	0.199	0.000	0.000	0.000
40	A	47	VAL	0	-0.020	0.011	16.462	0.030	0.030	0.000	0.000	0.000
41	A	48	TRP	0	0.021	-0.013	18.677	-0.003	-0.003	0.000	0.000	0.000
42	A	49	THR	0	-0.014	-0.005	20.604	0.006	0.006	0.000	0.000	0.000
43	A	50	GLU	-1	-0.841	-0.934	23.387	-0.099	-0.099	0.000	0.000	0.000
44	A	51	SER	0	-0.023	-0.018	27.059	0.005	0.005	0.000	0.000	0.000
45	A	52	GLU	-1	-0.872	-0.934	29.696	-0.059	-0.059	0.000	0.000	0.000
46	A	53	LYS	1	0.892	0.945	32.016	0.056	0.056	0.000	0.000	0.000
47	A	54	ASN	0	-0.074	-0.043	30.602	0.001	0.001	0.000	0.000	0.000
48	A	55	HIS	0	0.025	0.038	32.574	-0.002	-0.002	0.000	0.000	0.000
49	A	56	GLU	-1	-0.896	-0.952	27.597	-0.079	-0.079	0.000	0.000	0.000
50	A	57	ALA	0	-0.015	-0.015	26.405	-0.001	-0.001	0.000	0.000	0.000
51	A	58	GLY	0	0.020	0.006	22.783	0.002	0.002	0.000	0.000	0.000
52	A	59	GLY	0	-0.061	-0.025	19.824	-0.001	-0.001	0.000	0.000	0.000
53	A	60	ILE	0	-0.011	0.012	13.817	-0.003	-0.003	0.000	0.000	0.000
54	A	61	TYR	0	0.022	-0.022	14.109	0.026	0.026	0.000	0.000	0.000
55	A	62	LEU	0	0.016	0.036	7.034	0.001	0.001	0.000	0.000	0.000
56	A	63	PHE	0	0.009	-0.017	9.195	0.135	0.135	0.000	0.000	0.000
57	A	64	THR	0	0.003	0.015	6.779	-0.453	-0.453	0.000	0.000	0.000
58	A	65	ASP	-1	-0.847	-0.917	5.758	-1.322	-1.395	0.000	-0.011	0.084
59	A	66	GLU	-1	-0.851	-0.939	7.492	-0.067	-0.067	0.000	0.000	0.000
60	A	67	LYS	1	0.940	0.974	9.481	0.298	0.298	0.000	0.000	0.000
61	A	68	SER	0	-0.042	-0.044	11.390	0.092	0.092	0.000	0.000	0.000
62	A	69	ALA	0	-0.006	0.005	11.013	0.057	0.057	0.000	0.000	0.000
63	A	70	LEU	0	0.003	-0.007	12.973	0.071	0.071	0.000	0.000	0.000
64	A	71	ALA	0	0.009	0.017	15.346	0.042	0.042	0.000	0.000	0.000
65	A	72	TYR	0	0.025	0.013	16.309	0.040	0.040	0.000	0.000	0.000
66	A	73	LEU	0	0.017	0.005	17.036	0.029	0.029	0.000	0.000	0.000
67	A	74	GLU	-1	-0.928	-0.949	18.728	-0.109	-0.109	0.000	0.000	0.000
68	A	75	LYS	1	0.873	0.950	21.081	0.235	0.235	0.000	0.000	0.000
69	A	76	HIS	0	0.000	-0.017	21.298	0.015	0.015	0.000	0.000	0.000
70	A	77	THR	0	0.035	0.016	22.110	0.016	0.016	0.000	0.000	0.000
71	A	78	ALA	0	-0.021	-0.008	24.510	0.013	0.013	0.000	0.000	0.000
72	A	79	ARG	1	0.874	0.936	22.731	0.184	0.184	0.000	0.000	0.000
73	A	80	LEU	0	0.011	-0.006	24.455	0.007	0.007	0.000	0.000	0.000
74	A	81	LYS	1	0.982	1.013	28.136	0.092	0.092	0.000	0.000	0.000
75	A	82	ASN	0	-0.086	-0.037	30.964	0.011	0.011	0.000	0.000	0.000
76	A	83	LEU	0	-0.078	-0.035	28.900	0.002	0.002	0.000	0.000	0.000
77	A	84	GLY	0	-0.009	-0.003	32.740	0.003	0.003	0.000	0.000	0.000
78	A	85	VAL	0	-0.034	-0.004	27.843	0.004	0.004	0.000	0.000	0.000
79	A	86	GLU	-1	-0.978	-1.002	30.571	-0.061	-0.061	0.000	0.000	0.000
80	A	87	GLU	-1	-0.932	-0.956	28.549	-0.068	-0.068	0.000	0.000	0.000
81	A	88	VAL	0	-0.027	-0.020	22.464	-0.005	-0.005	0.000	0.000	0.000
82	A	89	VAL	0	-0.026	0.005	22.292	0.005	0.005	0.000	0.000	0.000
83	A	90	ALA	0	0.007	-0.015	18.455	-0.014	-0.014	0.000	0.000	0.000
84	A	91	LYS	1	0.854	0.936	16.087	0.106	0.106	0.000	0.000	0.000
85	A	92	VAL	0	0.049	0.024	10.970	-0.040	-0.040	0.000	0.000	0.000
86	A	93	PHE	0	-0.038	-0.020	10.360	0.096	0.096	0.000	0.000	0.000
87	A	94	ASP	-1	-0.847	-0.906	5.723	-0.263	-0.263	0.000	0.000	0.000
88	A	95	VAL	0	-0.006	-0.011	4.520	0.139	0.204	0.000	-0.012	-0.053
89	A	96	ASN	0	-0.024	-0.017	4.142	0.447	0.596	0.000	-0.029	-0.120
90	A	97	GLU	-1	-0.873	-0.940	3.415	-0.977	-0.932	0.009	-0.065	0.010
91	A	98	PRO	0	0.004	0.002	5.375	-0.177	-0.191	0.000	-0.003	0.018
92	A	99	LEU	0	-0.006	-0.011	8.665	-0.123	-0.123	0.000	0.000	0.000
93	A	100	SER	0	-0.020	-0.021	7.787	-0.093	-0.093	0.000	0.000	0.000
94	A	101	GLN	0	-0.026	-0.020	8.530	0.053	0.053	0.000	0.000	0.000
95	A	102	ILE	0	-0.069	-0.015	10.774	-0.018	-0.018	0.000	0.000	0.000
96	A	103	ASN	0	-0.079	-0.026	13.152	-0.016	-0.016	0.000	0.000	0.000
97	A	104	GLN	0	0.025	0.003	9.975	-0.026	-0.026	0.000	0.000	0.000
98	A	105	NME	0	-0.006	0.011	14.745	0.026	0.026	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE )