FMO DATABASE

FMODB ID: 2N2RR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-741407.310646
FMO2-HF: Nuclear repulsion	699433.706092
FMO2-HF: Total energy	-41973.604553
FMO2-MP2: Total energy	-42090.445011

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.
-2.576	-0.852	-0.012	-0.901	-0.811	0.003

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 : -0.033 / q_NPA : -0.023

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	-0.871	-0.917	3.869	-2.535	-0.811	-0.012	-0.901	-0.811	0.003
4	A	37	LYS	1	0.832	0.918	6.630	0.874	0.874	0.000	0.000	0.000	0.000
5	A	38	PRO	0	-0.010	-0.002	10.068	-0.071	-0.071	0.000	0.000	0.000	0.000
6	A	39	HIS	0	0.017	-0.001	12.011	0.220	0.220	0.000	0.000	0.000	0.000
7	A	40	VAL	0	-0.044	-0.025	15.245	0.045	0.045	0.000	0.000	0.000	0.000
8	A	41	LYS	1	0.851	0.945	18.389	0.274	0.274	0.000	0.000	0.000	0.000
9	A	42	PRO	0	0.021	0.016	21.660	0.002	0.002	0.000	0.000	0.000	0.000
10	A	43	TYR	0	-0.049	-0.024	20.396	0.010	0.010	0.000	0.000	0.000	0.000
11	A	44	PHE	0	0.063	0.021	24.030	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	45	THR	0	-0.077	-0.053	22.923	0.009	0.009	0.000	0.000	0.000	0.000
13	A	46	LYS	1	0.819	0.918	26.000	0.115	0.115	0.000	0.000	0.000	0.000
14	A	47	THR	0	0.012	0.007	29.020	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	48	ILE	0	-0.011	0.001	31.608	0.005	0.005	0.000	0.000	0.000	0.000
16	A	49	LEU	0	-0.054	-0.037	34.196	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	50	ASP	-1	-0.825	-0.910	37.686	-0.079	-0.079	0.000	0.000	0.000	0.000
18	A	51	MET	0	-0.090	-0.035	40.049	0.002	0.002	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.929	-0.955	43.050	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	53	VAL	0	-0.009	-0.012	43.803	0.001	0.001	0.000	0.000	0.000	0.000
21	A	54	VAL	0	-0.028	0.006	47.214	0.000	0.000	0.000	0.000	0.000	0.000
22	A	55	GLU	-1	-0.862	-0.912	49.311	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	56	GLY	0	-0.051	-0.029	49.803	0.002	0.002	0.000	0.000	0.000	0.000
24	A	57	SER	0	-0.119	-0.066	47.165	0.001	0.001	0.000	0.000	0.000	0.000
25	A	58	ALA	0	0.022	0.008	41.890	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	59	ALA	0	0.003	0.003	41.209	0.000	0.000	0.000	0.000	0.000	0.000
27	A	60	ARG	1	0.854	0.900	30.131	0.076	0.076	0.000	0.000	0.000	0.000
28	A	61	PHE	0	0.060	0.052	35.232	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	62	ASP	-1	-0.868	-0.935	31.018	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	63	CYS	0	-0.071	-0.041	29.295	0.000	0.000	0.000	0.000	0.000	0.000
31	A	64	LYS	1	0.829	0.926	20.217	0.199	0.199	0.000	0.000	0.000	0.000
32	A	65	VAL	0	-0.038	-0.015	22.336	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	66	GLU	-1	-0.802	-0.880	19.267	-0.269	-0.269	0.000	0.000	0.000	0.000
34	A	67	GLY	0	-0.006	-0.026	18.102	0.017	0.017	0.000	0.000	0.000	0.000
35	A	68	TYR	0	-0.110	-0.070	9.855	0.081	0.081	0.000	0.000	0.000	0.000
36	A	69	PRO	0	0.051	-0.001	14.926	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.820	-0.889	14.372	-0.462	-0.462	0.000	0.000	0.000	0.000
38	A	71	PRO	0	-0.011	0.010	17.240	0.014	0.014	0.000	0.000	0.000	0.000
39	A	72	GLU	-1	-0.919	-0.939	21.011	-0.197	-0.197	0.000	0.000	0.000	0.000
40	A	73	VAL	0	-0.008	-0.017	23.742	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	74	MET	0	-0.075	-0.029	26.409	0.014	0.014	0.000	0.000	0.000	0.000
42	A	75	TRP	0	0.103	0.034	29.963	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	76	PHE	0	-0.078	-0.048	33.085	0.001	0.001	0.000	0.000	0.000	0.000
44	A	77	LYS	1	0.874	0.947	37.080	0.061	0.061	0.000	0.000	0.000	0.000
45	A	78	ASP	-1	-0.779	-0.899	40.619	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	79	ASP	-1	-0.861	-0.913	39.063	-0.100	-0.100	0.000	0.000	0.000	0.000
47	A	80	ASN	0	-0.044	-0.024	39.619	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	81	PRO	0	-0.047	-0.031	35.760	0.001	0.001	0.000	0.000	0.000	0.000
49	A	82	VAL	0	0.061	0.052	35.985	0.005	0.005	0.000	0.000	0.000	0.000
50	A	83	LYS	1	0.780	0.872	35.772	0.085	0.085	0.000	0.000	0.000	0.000
51	A	84	GLU	-1	-0.777	-0.877	33.244	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	85	SER	0	-0.035	-0.030	35.494	0.005	0.005	0.000	0.000	0.000	0.000
53	A	86	ARG	1	0.918	0.933	38.629	0.033	0.033	0.000	0.000	0.000	0.000
54	A	87	HIS	1	0.793	0.879	40.853	0.051	0.051	0.000	0.000	0.000	0.000
55	A	88	PHE	0	-0.009	0.002	37.825	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	89	GLN	0	-0.040	-0.010	32.806	0.002	0.002	0.000	0.000	0.000	0.000
57	A	90	ILE	0	-0.044	-0.035	29.824	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	91	ASP	-1	-0.815	-0.866	28.846	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	92	TYR	0	-0.062	-0.066	21.243	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	93	ASP	-1	-0.806	-0.882	22.230	-0.124	-0.124	0.000	0.000	0.000	0.000
61	A	94	GLU	-1	-0.919	-0.972	16.906	-0.115	-0.115	0.000	0.000	0.000	0.000
62	A	95	GLU	-1	-0.940	-0.947	17.253	-0.167	-0.167	0.000	0.000	0.000	0.000
63	A	96	GLY	0	0.063	0.030	19.218	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	97	ASN	0	-0.114	-0.072	21.329	0.002	0.002	0.000	0.000	0.000	0.000
65	A	98	CYS	0	-0.055	-0.034	24.834	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	99	SER	0	-0.059	-0.081	27.454	0.005	0.005	0.000	0.000	0.000	0.000
67	A	100	LEU	0	-0.012	0.013	31.163	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	101	THR	0	-0.017	-0.016	34.327	0.002	0.002	0.000	0.000	0.000	0.000
69	A	102	ILE	0	-0.005	0.008	36.849	0.000	0.000	0.000	0.000	0.000	0.000
70	A	103	SER	0	-0.038	-0.047	40.567	0.001	0.001	0.000	0.000	0.000	0.000
71	A	104	GLU	-1	-0.851	-0.899	42.537	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	105	VAL	0	-0.012	0.015	44.037	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	106	CYS	0	-0.081	-0.042	46.396	0.003	0.003	0.000	0.000	0.000	0.000
74	A	107	GLY	0	0.071	0.018	48.668	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	108	ASP	-1	-0.900	-0.952	46.418	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	109	ASP	-1	-0.766	-0.856	44.151	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	110	ASP	-1	-0.831	-0.908	45.012	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	111	ALA	0	-0.013	0.004	44.088	0.000	0.000	0.000	0.000	0.000	0.000
79	A	112	LYS	1	0.843	0.929	39.647	0.094	0.094	0.000	0.000	0.000	0.000
80	A	113	TYR	0	-0.068	-0.048	37.732	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	114	THR	0	-0.058	-0.052	34.380	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	115	CYS	0	-0.022	0.013	30.167	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	116	LYS	1	0.818	0.882	29.528	0.164	0.164	0.000	0.000	0.000	0.000
84	A	117	ALA	0	0.044	0.035	24.463	0.002	0.002	0.000	0.000	0.000	0.000
85	A	118	VAL	0	-0.020	-0.021	24.984	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	119	ASN	0	0.067	0.016	18.892	0.009	0.009	0.000	0.000	0.000	0.000
87	A	120	SER	0	0.017	-0.002	19.231	0.014	0.014	0.000	0.000	0.000	0.000
88	A	121	LEU	0	-0.059	-0.016	18.083	0.005	0.005	0.000	0.000	0.000	0.000
89	A	122	GLY	0	-0.031	-0.016	22.320	0.016	0.016	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.812	-0.902	24.736	-0.186	-0.186	0.000	0.000	0.000	0.000
91	A	124	ALA	0	-0.054	-0.019	26.734	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	125	THR	0	0.001	-0.007	28.306	0.001	0.001	0.000	0.000	0.000	0.000
93	A	126	CYS	0	-0.036	0.002	30.873	0.000	0.000	0.000	0.000	0.000	0.000
94	A	127	THR	0	-0.015	-0.017	33.481	0.000	0.000	0.000	0.000	0.000	0.000
95	A	128	ALA	0	-0.013	0.001	37.034	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	129	GLU	-1	-0.848	-0.932	39.503	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	130	LEU	0	-0.074	-0.034	42.291	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	131	LEU	0	-0.004	0.011	44.098	0.001	0.001	0.000	0.000	0.000	0.000
99	A	132	VAL	0	0.012	-0.011	47.562	0.001	0.001	0.000	0.000	0.000	0.000
100	A	133	GLU	-1	-0.918	-0.977	49.519	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	134	THR	0	-0.016	-0.014	52.166	0.002	0.002	0.000	0.000	0.000	0.000
102	A	135	MET	0	-0.086	-0.030	53.646	0.002	0.002	0.000	0.000	0.000	0.000

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