FMO DATABASE

FMODB ID: 76GNK

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:

Apendix: None

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	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-742890.164785
FMO2-HF: Nuclear repulsion	700916.93119
FMO2-HF: Total energy	-41973.233595
FMO2-MP2: Total energy	-42090.063036

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.
-2.356	-0.347	-0.019	-0.985	-1.005	0.004

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 : -0.031 / 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

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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	36	GLU	-1	-0.901	-0.946	3.801	-2.375	-0.366	-0.019	-0.985	-1.005	0.004
4	A	37	LYS	1	0.858	0.947	6.261	0.753	0.753	0.000	0.000	0.000	0.000
5	A	38	PRO	0	0.013	0.009	9.694	-0.066	-0.066	0.000	0.000	0.000	0.000
6	A	39	HIS	0	0.020	-0.004	12.175	0.189	0.189	0.000	0.000	0.000	0.000
7	A	40	VAL	0	-0.060	-0.031	15.297	0.034	0.034	0.000	0.000	0.000	0.000
8	A	41	LYS	1	0.951	0.993	18.267	0.260	0.260	0.000	0.000	0.000	0.000
9	A	42	PRO	0	0.030	0.006	21.447	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	43	TYR	0	-0.078	-0.034	19.990	0.004	0.004	0.000	0.000	0.000	0.000
11	A	44	PHE	0	0.060	0.023	23.728	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	45	THR	0	-0.059	-0.021	23.018	0.006	0.006	0.000	0.000	0.000	0.000
13	A	46	LYS	1	0.852	0.921	26.168	0.099	0.099	0.000	0.000	0.000	0.000
14	A	47	THR	0	0.030	0.007	28.900	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	48	ILE	0	-0.048	-0.017	31.535	0.005	0.005	0.000	0.000	0.000	0.000
16	A	49	LEU	0	-0.045	-0.028	34.184	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	50	ASP	-1	-0.819	-0.898	37.597	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	51	MET	0	-0.094	-0.039	39.836	0.002	0.002	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.922	-0.949	42.775	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	53	VAL	0	-0.022	-0.017	43.323	0.001	0.001	0.000	0.000	0.000	0.000
21	A	54	VAL	0	0.002	0.018	46.681	0.000	0.000	0.000	0.000	0.000	0.000
22	A	55	GLU	-1	-0.864	-0.931	48.830	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	56	GLY	0	-0.058	-0.029	49.219	0.002	0.002	0.000	0.000	0.000	0.000
24	A	57	SER	0	-0.118	-0.064	46.466	0.001	0.001	0.000	0.000	0.000	0.000
25	A	58	ALA	0	0.024	0.002	41.366	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	59	ALA	0	0.014	0.017	41.093	0.000	0.000	0.000	0.000	0.000	0.000
27	A	60	ARG	1	0.856	0.917	30.338	0.058	0.058	0.000	0.000	0.000	0.000
28	A	61	PHE	0	0.047	0.043	34.910	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	62	ASP	-1	-0.864	-0.939	30.523	-0.071	-0.071	0.000	0.000	0.000	0.000
30	A	63	CYS	0	-0.079	-0.033	29.068	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	64	LYS	1	0.842	0.930	20.731	0.155	0.155	0.000	0.000	0.000	0.000
32	A	65	VAL	0	-0.033	-0.022	21.919	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	66	GLU	-1	-0.850	-0.919	18.900	-0.255	-0.255	0.000	0.000	0.000	0.000
34	A	67	GLY	0	0.017	-0.014	17.959	0.015	0.015	0.000	0.000	0.000	0.000
35	A	68	TYR	0	-0.099	-0.041	9.529	0.095	0.095	0.000	0.000	0.000	0.000
36	A	69	PRO	0	0.034	-0.024	14.630	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.843	-0.904	14.443	-0.391	-0.391	0.000	0.000	0.000	0.000
38	A	71	PRO	0	-0.026	-0.001	17.342	0.009	0.009	0.000	0.000	0.000	0.000
39	A	72	GLU	-1	-0.934	-0.934	21.000	-0.169	-0.169	0.000	0.000	0.000	0.000
40	A	73	VAL	0	0.008	-0.021	23.626	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	74	MET	0	-0.080	-0.024	26.494	0.013	0.013	0.000	0.000	0.000	0.000
42	A	75	TRP	0	0.113	0.037	29.862	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	76	PHE	0	-0.075	-0.046	32.863	0.001	0.001	0.000	0.000	0.000	0.000
44	A	77	LYS	1	0.916	0.968	36.712	0.051	0.051	0.000	0.000	0.000	0.000
45	A	78	ASP	-1	-0.807	-0.917	40.174	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	79	ASP	-1	-0.905	-0.943	38.841	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	80	ASN	0	-0.064	-0.032	39.674	0.000	0.000	0.000	0.000	0.000	0.000
48	A	81	PRO	0	-0.059	-0.038	35.538	0.000	0.000	0.000	0.000	0.000	0.000
49	A	82	VAL	0	0.037	0.039	35.540	0.005	0.005	0.000	0.000	0.000	0.000
50	A	83	LYS	1	0.858	0.929	35.089	0.073	0.073	0.000	0.000	0.000	0.000
51	A	84	GLU	-1	-0.779	-0.883	33.221	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	85	SER	0	-0.079	-0.052	35.525	0.004	0.004	0.000	0.000	0.000	0.000
53	A	86	ARG	1	0.934	0.950	38.149	0.021	0.021	0.000	0.000	0.000	0.000
54	A	87	HIS	1	0.770	0.873	40.517	0.039	0.039	0.000	0.000	0.000	0.000
55	A	88	PHE	0	0.017	0.013	37.369	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	89	GLN	0	-0.044	-0.020	32.543	0.003	0.003	0.000	0.000	0.000	0.000
57	A	90	ILE	0	-0.017	-0.024	29.711	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	91	ASP	-1	-0.837	-0.889	28.380	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	92	TYR	0	-0.064	-0.071	21.171	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	93	ASP	-1	-0.820	-0.886	22.350	-0.090	-0.090	0.000	0.000	0.000	0.000
61	A	94	GLU	-1	-0.913	-0.968	16.789	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	95	GLU	-1	-0.952	-0.960	17.604	-0.133	-0.133	0.000	0.000	0.000	0.000
63	A	96	GLY	0	0.069	0.039	19.397	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	97	ASN	0	-0.119	-0.062	21.459	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	98	CYS	0	-0.061	-0.035	24.819	0.000	0.000	0.000	0.000	0.000	0.000
66	A	99	SER	0	-0.041	-0.055	27.323	0.003	0.003	0.000	0.000	0.000	0.000
67	A	100	LEU	0	0.005	0.023	30.859	0.000	0.000	0.000	0.000	0.000	0.000
68	A	101	THR	0	-0.013	-0.020	34.103	0.001	0.001	0.000	0.000	0.000	0.000
69	A	102	ILE	0	0.003	0.002	36.695	0.001	0.001	0.000	0.000	0.000	0.000
70	A	103	SER	0	-0.035	-0.048	40.291	0.001	0.001	0.000	0.000	0.000	0.000
71	A	104	GLU	-1	-0.867	-0.913	42.256	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	105	VAL	0	-0.040	0.006	43.972	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	106	CYS	0	-0.052	-0.028	46.271	0.003	0.003	0.000	0.000	0.000	0.000
74	A	107	GLY	0	0.095	0.033	48.336	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	108	ASP	-1	-0.926	-0.972	46.552	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	109	ASP	-1	-0.764	-0.850	44.013	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	110	ASP	-1	-0.841	-0.898	44.579	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	111	ALA	0	-0.018	0.001	43.645	0.000	0.000	0.000	0.000	0.000	0.000
79	A	112	LYS	1	0.877	0.943	39.582	0.083	0.083	0.000	0.000	0.000	0.000
80	A	113	TYR	0	-0.079	-0.064	37.257	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	114	THR	0	-0.032	-0.027	33.850	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	115	CYS	0	-0.026	0.017	29.518	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	116	LYS	1	0.809	0.878	29.588	0.144	0.144	0.000	0.000	0.000	0.000
84	A	117	ALA	0	0.039	0.025	24.366	0.002	0.002	0.000	0.000	0.000	0.000
85	A	118	VAL	0	-0.021	-0.023	24.838	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	119	ASN	0	0.092	0.038	18.659	0.015	0.015	0.000	0.000	0.000	0.000
87	A	120	SER	0	-0.006	-0.018	19.167	0.014	0.014	0.000	0.000	0.000	0.000
88	A	121	LEU	0	-0.050	-0.018	18.021	0.008	0.008	0.000	0.000	0.000	0.000
89	A	122	GLY	0	-0.045	-0.024	22.253	0.012	0.012	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.838	-0.910	24.753	-0.165	-0.165	0.000	0.000	0.000	0.000
91	A	124	ALA	0	-0.054	-0.015	26.528	0.000	0.000	0.000	0.000	0.000	0.000
92	A	125	THR	0	-0.012	-0.015	28.196	0.007	0.007	0.000	0.000	0.000	0.000
93	A	126	CYS	0	-0.037	0.001	30.602	0.000	0.000	0.000	0.000	0.000	0.000
94	A	127	THR	0	-0.002	-0.015	33.187	0.000	0.000	0.000	0.000	0.000	0.000
95	A	128	ALA	0	-0.011	0.003	36.615	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	129	GLU	-1	-0.888	-0.954	39.098	-0.067	-0.067	0.000	0.000	0.000	0.000
97	A	130	LEU	0	-0.061	-0.022	41.966	0.001	0.001	0.000	0.000	0.000	0.000
98	A	131	LEU	0	-0.017	-0.001	43.597	0.001	0.001	0.000	0.000	0.000	0.000
99	A	132	VAL	0	-0.022	-0.030	46.999	0.001	0.001	0.000	0.000	0.000	0.000
100	A	133	GLU	-1	-0.927	-0.975	49.011	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	134	THR	0	-0.014	-0.011	51.750	0.001	0.001	0.000	0.000	0.000	0.000
102	A	135	MET	0	-0.065	-0.028	53.551	0.001	0.001	0.000	0.000	0.000	0.000

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