FMO DATABASE

FMODB ID: G5751

Calculation Name: 4FX0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FX0

Chain ID: A

ChEMBL ID:

UniProt ID: O53397

Base Structure: X-ray

Registration Date: 2023-09-23

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	122
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-915318.432122
FMO2-HF: Nuclear repulsion	867816.072531
FMO2-HF: Total energy	-47502.359591
FMO2-MP2: Total energy	-47639.549802

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:6:ALA)

Summations of interaction energy for fragment #1(A:6: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.
-8.08	-2.167	0.578	-3.296	-3.195	-0.006

Interaction energy analysis for fragmet #1(A:6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.026

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	8	ASP	-1	-0.952	-0.972	3.281	-3.307	0.148	-0.012	-1.816	-1.626	0.009
4	A	9	GLU	-1	-0.915	-0.957	2.807	-6.622	-4.164	0.590	-1.480	-1.569	-0.015
5	A	10	CYM	-1	-0.831	-0.849	5.508	-1.215	-1.215	0.000	0.000	0.000	0.000
6	A	11	ALA	0	0.074	0.024	7.884	0.431	0.431	0.000	0.000	0.000	0.000
7	A	12	CYS	0	-0.048	-0.009	11.152	0.294	0.294	0.000	0.000	0.000	0.000
8	A	13	TYR	0	-0.049	-0.069	8.824	0.374	0.374	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.031	0.017	9.651	0.224	0.224	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.021	-0.044	12.100	0.152	0.152	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.972	0.999	12.820	0.687	0.687	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.911	0.958	13.647	0.377	0.377	0.000	0.000	0.000	0.000
13	A	18	ALA	0	0.055	0.027	16.007	0.065	0.065	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.016	0.003	17.795	0.051	0.051	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.932	0.974	19.729	0.225	0.225	0.000	0.000	0.000	0.000
16	A	21	GLN	0	-0.009	-0.013	17.869	0.000	0.000	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.032	0.025	21.508	0.028	0.028	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.037	0.018	23.855	0.022	0.022	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.011	-0.013	23.869	0.010	0.010	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.002	0.007	25.995	0.016	0.016	0.000	0.000	0.000	0.000
21	A	26	TYR	0	-0.004	-0.041	26.727	0.011	0.011	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.820	-0.891	29.564	-0.124	-0.124	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.864	0.924	30.672	0.090	0.090	0.000	0.000	0.000	0.000
24	A	29	ALA	0	0.030	0.009	32.066	0.009	0.009	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.054	0.028	32.917	0.006	0.006	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.938	1.017	34.328	0.078	0.078	0.000	0.000	0.000	0.000
27	A	32	PRO	0	-0.019	0.002	37.551	0.003	0.003	0.000	0.000	0.000	0.000
28	A	33	SER	0	-0.106	-0.095	38.698	0.002	0.002	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.016	0.002	39.941	0.002	0.002	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.035	-0.012	37.178	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	36	THR	0	0.016	0.010	32.583	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	37	ASN	0	0.035	-0.027	28.724	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	38	THR	0	0.058	0.021	29.451	0.000	0.000	0.000	0.000	0.000	0.000
34	A	39	GLN	0	-0.003	0.000	31.921	0.002	0.002	0.000	0.000	0.000	0.000
35	A	40	PHE	0	0.015	0.015	33.082	0.004	0.004	0.000	0.000	0.000	0.000
36	A	41	SER	0	0.009	-0.009	31.458	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.018	-0.023	33.718	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.004	-0.001	36.076	0.003	0.003	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.011	0.003	35.541	0.003	0.003	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.005	0.006	34.015	0.001	0.001	0.000	0.000	0.000	0.000
41	A	46	ILE	0	-0.037	-0.024	37.074	0.003	0.003	0.000	0.000	0.000	0.000
42	A	47	SER	0	-0.127	-0.053	40.164	0.005	0.005	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.026	0.004	36.701	0.003	0.003	0.000	0.000	0.000	0.000
44	A	58	THR	0	0.079	0.040	38.375	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	59	MET	0	-0.003	-0.022	36.780	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	60	SER	0	0.019	-0.004	32.934	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.898	-0.920	32.805	-0.158	-0.158	0.000	0.000	0.000	0.000
48	A	62	LEU	0	0.017	0.004	33.962	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	63	ALA	0	-0.073	-0.055	31.409	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	64	ALA	0	0.053	0.033	29.076	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	65	ARG	1	0.968	0.990	28.979	0.144	0.144	0.000	0.000	0.000	0.000
52	A	66	ILE	0	-0.086	-0.040	30.228	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	67	GLY	0	0.015	0.035	26.779	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	68	VAL	0	-0.081	-0.048	26.421	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	69	GLU	-1	-0.875	-0.937	25.000	-0.202	-0.202	0.000	0.000	0.000	0.000
56	A	70	ARG	1	1.017	0.986	28.785	0.137	0.137	0.000	0.000	0.000	0.000
57	A	71	THR	0	0.036	0.028	30.184	0.010	0.010	0.000	0.000	0.000	0.000
58	A	72	THR	0	0.009	0.000	28.644	0.013	0.013	0.000	0.000	0.000	0.000
59	A	73	LEU	0	0.059	0.020	31.891	0.009	0.009	0.000	0.000	0.000	0.000
60	A	74	THR	0	-0.047	-0.023	34.007	0.010	0.010	0.000	0.000	0.000	0.000
61	A	75	ARG	1	1.023	1.012	30.188	0.128	0.128	0.000	0.000	0.000	0.000
62	A	76	ASN	0	-0.017	-0.023	33.033	0.013	0.013	0.000	0.000	0.000	0.000
63	A	77	LEU	0	0.021	-0.003	36.688	0.004	0.004	0.000	0.000	0.000	0.000
64	A	78	GLU	-1	-0.892	-0.933	39.380	-0.067	-0.067	0.000	0.000	0.000	0.000
65	A	79	VAL	0	0.008	0.011	38.121	0.005	0.005	0.000	0.000	0.000	0.000
66	A	80	MET	0	-0.025	0.010	38.611	0.001	0.001	0.000	0.000	0.000	0.000
67	A	81	ARG	1	0.901	0.939	41.938	0.070	0.070	0.000	0.000	0.000	0.000
68	A	82	ARG	1	0.884	0.955	44.279	0.062	0.062	0.000	0.000	0.000	0.000
69	A	83	ASP	-1	-0.902	-0.946	44.009	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	84	GLY	0	0.039	0.032	45.890	0.002	0.002	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.040	0.024	41.796	0.000	0.000	0.000	0.000	0.000	0.000
72	A	86	VAL	0	0.013	0.002	42.109	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.920	0.944	45.400	0.066	0.066	0.000	0.000	0.000	0.000
74	A	99	ILE	0	-0.003	-0.016	41.656	0.001	0.001	0.000	0.000	0.000	0.000
75	A	100	GLU	-1	-0.893	-0.912	45.208	-0.069	-0.069	0.000	0.000	0.000	0.000
76	A	101	LEU	0	0.014	0.012	42.221	0.001	0.001	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.035	-0.064	45.995	0.003	0.003	0.000	0.000	0.000	0.000
78	A	103	ALA	0	0.003	-0.009	48.117	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	104	LYS	1	0.903	0.955	46.745	0.061	0.061	0.000	0.000	0.000	0.000
80	A	105	GLY	0	0.055	0.036	44.667	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	106	ARG	1	0.959	0.972	43.998	0.070	0.070	0.000	0.000	0.000	0.000
82	A	107	ALA	0	0.010	0.019	45.062	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	108	ALA	0	0.009	-0.007	42.624	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	109	LEU	0	-0.007	0.001	38.888	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	110	GLN	0	-0.005	-0.023	40.989	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	111	LYS	1	0.939	0.974	42.923	0.063	0.063	0.000	0.000	0.000	0.000
87	A	112	ALA	0	0.042	0.017	37.726	0.000	0.000	0.000	0.000	0.000	0.000
88	A	113	VAL	0	-0.021	0.011	37.964	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	114	PRO	0	0.002	-0.001	37.768	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	115	LEU	0	-0.010	0.001	36.824	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	116	TRP	0	0.024	0.005	30.985	0.000	0.000	0.000	0.000	0.000	0.000
92	A	117	ARG	1	0.950	0.968	33.221	0.093	0.093	0.000	0.000	0.000	0.000
93	A	118	GLY	0	0.011	0.005	34.290	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	119	VAL	0	0.053	0.028	29.394	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	120	GLN	0	-0.023	0.023	28.510	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	121	ALA	0	-0.035	-0.006	29.622	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	122	GLU	-1	-0.952	-0.964	29.733	-0.103	-0.103	0.000	0.000	0.000	0.000
98	A	123	VAL	0	0.015	-0.006	24.324	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	124	THR	0	-0.095	-0.055	25.370	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	125	ALA	0	0.040	0.030	26.524	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	126	SER	0	-0.095	-0.055	22.581	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	127	VAL	0	-0.052	-0.024	20.823	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	128	GLY	0	0.002	0.005	23.081	0.014	0.014	0.000	0.000	0.000	0.000
104	A	129	ASP	-1	-0.833	-0.931	24.423	-0.175	-0.175	0.000	0.000	0.000	0.000
105	A	130	TRP	0	0.069	0.014	22.543	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	131	PRO	0	0.019	0.002	25.166	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	132	ARG	1	0.965	0.997	19.925	0.276	0.276	0.000	0.000	0.000	0.000
108	A	133	VAL	0	0.029	0.025	19.505	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	134	ARG	1	0.936	0.973	21.110	0.205	0.205	0.000	0.000	0.000	0.000
110	A	135	ARG	1	0.905	0.958	23.150	0.252	0.252	0.000	0.000	0.000	0.000
111	A	136	ASP	-1	-0.851	-0.927	18.515	-0.395	-0.395	0.000	0.000	0.000	0.000
112	A	137	ILE	0	-0.014	-0.006	18.482	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	138	ALA	0	-0.048	-0.030	19.845	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	139	ASN	0	-0.032	-0.033	20.836	0.006	0.006	0.000	0.000	0.000	0.000
115	A	140	LEU	0	0.041	0.031	14.373	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	141	GLY	0	0.000	0.000	18.390	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	142	GLN	0	-0.030	-0.009	20.465	0.025	0.025	0.000	0.000	0.000	0.000
118	A	143	ALA	0	-0.031	-0.022	18.262	0.019	0.019	0.000	0.000	0.000	0.000
119	A	144	ALA	0	-0.024	-0.020	18.191	0.001	0.001	0.000	0.000	0.000	0.000
120	A	145	GLU	-1	-0.948	-0.968	19.537	-0.268	-0.268	0.000	0.000	0.000	0.000
121	A	146	ALA	0	-0.075	-0.030	22.536	0.020	0.020	0.000	0.000	0.000	0.000
122	A	147	CYS	0	-0.088	-0.029	19.512	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ALA)