FMO DATABASE

FMODB ID: MN38Z

Calculation Name: 1FHG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FHG

Chain ID: A

ChEMBL ID:

UniProt ID: P56276

Base Structure: X-ray

Registration Date: 2023-09-21

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-741053.841465
FMO2-HF: Nuclear repulsion	699081.119063
FMO2-HF: Total energy	-41972.722402
FMO2-MP2: Total energy	-42089.493019

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:34:ALA)

Summations of interaction energy for fragment #1(A:34:ALA)

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.
-3.084	-1.611	-0.014	-0.622	-0.838	0.001

Interaction energy analysis for fragmet #1(A:34:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.046

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	36	GLU	-1	-0.962	-0.974	3.801	-3.094	-1.621	-0.014	-0.622	-0.838	0.001
4	A	37	LYS	1	0.951	0.978	6.170	0.934	0.934	0.000	0.000	0.000	0.000
5	A	38	PRO	0	0.005	0.011	9.606	-0.085	-0.085	0.000	0.000	0.000	0.000
6	A	39	HIS	0	0.026	-0.002	12.180	0.147	0.147	0.000	0.000	0.000	0.000
7	A	40	VAL	0	-0.056	-0.033	15.207	0.056	0.056	0.000	0.000	0.000	0.000
8	A	41	LYS	1	0.947	0.988	18.178	0.186	0.186	0.000	0.000	0.000	0.000
9	A	42	PRO	0	0.036	0.008	21.361	0.005	0.005	0.000	0.000	0.000	0.000
10	A	43	TYR	0	-0.074	-0.029	19.291	0.027	0.027	0.000	0.000	0.000	0.000
11	A	44	PHE	0	0.061	0.024	23.651	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	45	THR	0	-0.045	-0.018	22.872	0.011	0.011	0.000	0.000	0.000	0.000
13	A	46	LYS	1	0.887	0.948	26.096	0.077	0.077	0.000	0.000	0.000	0.000
14	A	47	THR	0	0.034	0.006	28.832	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	48	ILE	0	-0.041	-0.008	31.466	0.005	0.005	0.000	0.000	0.000	0.000
16	A	49	LEU	0	-0.032	-0.023	34.119	0.001	0.001	0.000	0.000	0.000	0.000
17	A	50	ASP	-1	-0.826	-0.903	37.533	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	51	MET	0	-0.105	-0.047	40.040	0.002	0.002	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.917	-0.936	42.716	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	53	VAL	0	-0.014	-0.016	43.374	0.001	0.001	0.000	0.000	0.000	0.000
21	A	54	VAL	0	-0.010	0.010	46.629	0.000	0.000	0.000	0.000	0.000	0.000
22	A	55	GLU	-1	-0.876	-0.942	48.783	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	56	GLY	0	-0.056	-0.029	49.183	0.002	0.002	0.000	0.000	0.000	0.000
24	A	57	SER	0	-0.108	-0.056	46.291	0.000	0.000	0.000	0.000	0.000	0.000
25	A	58	ALA	0	0.019	-0.003	41.316	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	59	ALA	0	0.017	0.016	41.046	0.002	0.002	0.000	0.000	0.000	0.000
27	A	60	ARG	1	0.909	0.955	30.790	0.055	0.055	0.000	0.000	0.000	0.000
28	A	61	PHE	0	0.042	0.044	34.812	0.001	0.001	0.000	0.000	0.000	0.000
29	A	62	ASP	-1	-0.913	-0.989	30.473	-0.064	-0.064	0.000	0.000	0.000	0.000
30	A	63	CYS	0	-0.076	-0.025	28.978	0.001	0.001	0.000	0.000	0.000	0.000
31	A	64	LYS	1	0.939	0.985	21.629	0.102	0.102	0.000	0.000	0.000	0.000
32	A	65	VAL	0	-0.028	-0.018	21.731	0.003	0.003	0.000	0.000	0.000	0.000
33	A	66	GLU	-1	-0.892	-0.939	18.301	-0.209	-0.209	0.000	0.000	0.000	0.000
34	A	67	GLY	0	0.009	-0.019	17.880	0.013	0.013	0.000	0.000	0.000	0.000
35	A	68	TYR	0	-0.032	-0.005	9.772	0.017	0.017	0.000	0.000	0.000	0.000
36	A	69	PRO	0	0.004	-0.038	14.553	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.876	-0.913	14.689	-0.395	-0.395	0.000	0.000	0.000	0.000
38	A	71	PRO	0	-0.059	-0.020	17.274	0.003	0.003	0.000	0.000	0.000	0.000
39	A	72	GLU	-1	-0.926	-0.931	20.931	-0.224	-0.224	0.000	0.000	0.000	0.000
40	A	73	VAL	0	0.014	-0.018	23.564	0.006	0.006	0.000	0.000	0.000	0.000
41	A	74	MET	0	-0.072	-0.022	26.432	0.007	0.007	0.000	0.000	0.000	0.000
42	A	75	TRP	0	0.097	0.030	29.804	0.002	0.002	0.000	0.000	0.000	0.000
43	A	76	PHE	0	-0.097	-0.048	32.591	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	77	LYS	1	0.929	0.961	36.648	0.059	0.059	0.000	0.000	0.000	0.000
45	A	78	ASP	-1	-0.826	-0.927	40.112	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	79	ASP	-1	-0.922	-0.961	38.795	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	80	ASN	0	-0.077	-0.038	39.607	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	81	PRO	0	-0.054	-0.035	35.550	0.000	0.000	0.000	0.000	0.000	0.000
49	A	82	VAL	0	0.041	0.038	35.429	0.005	0.005	0.000	0.000	0.000	0.000
50	A	83	LYS	1	0.861	0.932	35.038	0.094	0.094	0.000	0.000	0.000	0.000
51	A	84	GLU	-1	-0.802	-0.907	32.448	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	85	SER	0	-0.071	-0.048	35.485	0.004	0.004	0.000	0.000	0.000	0.000
53	A	86	ARG	1	0.946	0.957	38.115	0.049	0.049	0.000	0.000	0.000	0.000
54	A	87	HIS	1	0.794	0.896	40.482	0.052	0.052	0.000	0.000	0.000	0.000
55	A	88	PHE	0	0.031	0.013	37.218	0.001	0.001	0.000	0.000	0.000	0.000
56	A	89	GLN	0	-0.054	-0.037	32.409	0.001	0.001	0.000	0.000	0.000	0.000
57	A	90	ILE	0	-0.026	-0.019	29.610	0.000	0.000	0.000	0.000	0.000	0.000
58	A	91	ASP	-1	-0.865	-0.893	28.084	-0.078	-0.078	0.000	0.000	0.000	0.000
59	A	92	TYR	0	-0.060	-0.074	21.035	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	93	ASP	-1	-0.812	-0.884	22.204	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	94	GLU	-1	-0.904	-0.966	16.768	-0.128	-0.128	0.000	0.000	0.000	0.000
62	A	95	GLU	-1	-1.038	-1.013	17.558	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	96	GLY	0	0.055	0.033	19.352	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	97	ASN	0	-0.135	-0.066	21.403	0.011	0.011	0.000	0.000	0.000	0.000
65	A	98	CYS	0	-0.046	-0.025	24.769	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	99	SER	0	-0.060	-0.047	27.270	0.011	0.011	0.000	0.000	0.000	0.000
67	A	100	LEU	0	0.031	0.030	30.809	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	101	THR	0	0.000	-0.014	34.054	0.005	0.005	0.000	0.000	0.000	0.000
69	A	102	ILE	0	-0.011	-0.008	36.651	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	103	SER	0	-0.019	-0.018	40.247	0.002	0.002	0.000	0.000	0.000	0.000
71	A	104	GLU	-1	-0.960	-0.982	42.218	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	105	VAL	0	-0.030	0.004	44.005	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	106	CYS	0	-0.043	-0.018	46.224	0.003	0.003	0.000	0.000	0.000	0.000
74	A	107	GLY	0	0.091	0.029	48.283	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	108	ASP	-1	-0.935	-0.977	46.856	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	109	ASP	-1	-0.768	-0.842	44.091	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	110	ASP	-1	-0.837	-0.889	44.521	-0.046	-0.046	0.000	0.000	0.000	0.000
78	A	111	ALA	0	-0.002	0.007	43.574	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	112	LYS	1	0.941	0.989	39.804	0.076	0.076	0.000	0.000	0.000	0.000
80	A	113	TYR	0	-0.071	-0.072	37.186	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	114	THR	0	-0.055	-0.041	33.789	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	115	CYS	0	-0.011	0.023	29.200	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	116	LYS	1	0.867	0.928	29.391	0.139	0.139	0.000	0.000	0.000	0.000
84	A	117	ALA	0	0.037	0.025	24.234	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	118	VAL	0	-0.018	-0.021	24.763	0.003	0.003	0.000	0.000	0.000	0.000
86	A	119	ASN	0	0.108	0.045	18.544	0.015	0.015	0.000	0.000	0.000	0.000
87	A	120	SER	0	-0.021	-0.026	19.229	0.015	0.015	0.000	0.000	0.000	0.000
88	A	121	LEU	0	-0.051	-0.018	17.947	0.012	0.012	0.000	0.000	0.000	0.000
89	A	122	GLY	0	-0.042	-0.021	22.167	0.021	0.021	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.893	-0.958	24.672	-0.160	-0.160	0.000	0.000	0.000	0.000
91	A	124	ALA	0	-0.044	-0.006	26.483	0.007	0.007	0.000	0.000	0.000	0.000
92	A	125	THR	0	-0.023	-0.021	28.115	0.001	0.001	0.000	0.000	0.000	0.000
93	A	126	CYS	0	-0.028	0.008	30.576	0.004	0.004	0.000	0.000	0.000	0.000
94	A	127	THR	0	-0.003	-0.025	33.112	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	128	ALA	0	-0.002	0.008	36.543	0.001	0.001	0.000	0.000	0.000	0.000
96	A	129	GLU	-1	-0.922	-0.964	39.029	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	130	LEU	0	-0.069	-0.025	41.943	0.001	0.001	0.000	0.000	0.000	0.000
98	A	131	LEU	0	0.012	0.014	43.536	0.000	0.000	0.000	0.000	0.000	0.000
99	A	132	VAL	0	-0.042	-0.036	46.977	0.001	0.001	0.000	0.000	0.000	0.000
100	A	133	GLU	-1	-0.931	-0.976	48.955	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	134	THR	0	-0.006	-0.010	51.695	0.000	0.000	0.000	0.000	0.000	0.000
102	A	135	MET	0	-0.064	-0.025	53.515	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:34:ALA)