FMO DATABASE

FMODB ID: 43NRN

Calculation Name: 4ACV-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ACV

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	126
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1102895.608244
FMO2-HF: Nuclear repulsion	1050745.789547
FMO2-HF: Total energy	-52149.818697
FMO2-MP2: Total energy	-52295.919426

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
2.071	3.196	-0.007	-0.466	-0.651	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / 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	3	SER	0	0.047	0.037	3.820	0.893	1.728	-0.007	-0.405	-0.423
4	A	4	LEU	0	0.024	0.020	7.208	-0.003	-0.003	0.000	0.000	0.000
5	A	5	SER	0	0.017	0.019	9.676	0.061	0.061	0.000	0.000	0.000
6	A	6	PHE	0	0.160	0.056	12.804	0.049	0.049	0.000	0.000	0.000
7	A	7	MET	0	0.012	0.013	15.941	0.029	0.029	0.000	0.000	0.000
8	A	8	ARG	1	0.925	0.973	12.315	0.212	0.212	0.000	0.000	0.000
9	A	9	VAL	0	0.024	0.011	14.164	0.035	0.035	0.000	0.000	0.000
10	A	10	LEU	0	-0.029	-0.019	16.283	0.025	0.025	0.000	0.000	0.000
11	A	11	GLU	-1	-0.910	-0.962	18.095	-0.076	-0.076	0.000	0.000	0.000
12	A	12	ALA	0	0.001	0.005	16.687	0.017	0.017	0.000	0.000	0.000
13	A	13	VAL	0	-0.011	0.004	18.797	0.017	0.017	0.000	0.000	0.000
14	A	14	ARG	1	0.914	0.964	21.610	0.070	0.070	0.000	0.000	0.000
15	A	15	THR	0	-0.002	-0.001	21.355	0.008	0.008	0.000	0.000	0.000
16	A	16	MET	0	-0.068	0.001	22.174	0.010	0.010	0.000	0.000	0.000
17	A	17	LEU	0	0.012	-0.016	23.951	0.006	0.006	0.000	0.000	0.000
18	A	18	GLN	0	-0.028	-0.007	26.588	0.000	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.901	-0.962	25.042	-0.022	-0.022	0.000	0.000	0.000
20	A	20	LYS	1	0.846	0.926	25.720	-0.004	-0.004	0.000	0.000	0.000
21	A	21	GLY	0	-0.015	-0.026	28.433	0.003	0.003	0.000	0.000	0.000
22	A	22	GLY	0	-0.012	0.013	30.685	0.000	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.072	-0.036	30.632	-0.001	-0.001	0.000	0.000	0.000
24	A	24	ASP	-1	-0.896	-0.944	30.450	-0.040	-0.040	0.000	0.000	0.000
25	A	25	VAL	0	-0.019	-0.001	27.622	-0.002	-0.002	0.000	0.000	0.000
26	A	26	SER	0	-0.012	-0.013	27.936	-0.007	-0.007	0.000	0.000	0.000
27	A	27	ILE	0	0.024	0.000	21.904	0.000	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.003	0.006	24.817	-0.010	-0.010	0.000	0.000	0.000
29	A	29	MET	0	0.015	0.021	27.263	0.009	0.009	0.000	0.000	0.000
30	A	30	ARG	1	0.941	0.957	29.254	0.058	0.058	0.000	0.000	0.000
31	A	31	ASN	0	-0.021	-0.015	32.868	0.001	0.001	0.000	0.000	0.000
32	A	32	GLN	0	0.058	0.042	35.566	0.002	0.002	0.000	0.000	0.000
33	A	33	VAL	0	-0.003	0.001	35.931	-0.001	-0.001	0.000	0.000	0.000
34	A	34	GLU	-1	-0.941	-0.979	38.894	-0.033	-0.033	0.000	0.000	0.000
35	A	35	MET	0	-0.020	-0.009	40.425	0.003	0.003	0.000	0.000	0.000
36	A	36	PRO	0	-0.018	-0.009	39.320	-0.002	-0.002	0.000	0.000	0.000
37	A	37	THR	0	-0.017	-0.004	34.508	-0.003	-0.003	0.000	0.000	0.000
38	A	38	THR	0	0.058	0.034	30.606	0.001	0.001	0.000	0.000	0.000
39	A	39	MET	0	-0.081	-0.023	29.392	-0.004	-0.004	0.000	0.000	0.000
40	A	40	ILE	0	-0.004	0.002	23.376	0.003	0.003	0.000	0.000	0.000
41	A	41	GLU	-1	-0.887	-0.936	26.032	-0.084	-0.084	0.000	0.000	0.000
42	A	42	MET	0	-0.036	-0.011	18.849	0.001	0.001	0.000	0.000	0.000
43	A	43	ILE	0	-0.056	-0.022	22.176	0.005	0.005	0.000	0.000	0.000
44	A	44	ASP	-1	-0.871	-0.928	20.258	-0.129	-0.129	0.000	0.000	0.000
45	A	45	GLN	0	-0.027	-0.034	11.982	0.038	0.038	0.000	0.000	0.000
46	A	46	GLU	-1	-0.927	-0.954	15.669	-0.201	-0.201	0.000	0.000	0.000
47	A	47	GLU	-1	-0.937	-0.966	8.887	-0.726	-0.726	0.000	0.000	0.000
48	A	48	GLU	-1	-0.759	-0.879	12.553	-0.026	-0.026	0.000	0.000	0.000
49	A	49	GLU	-1	-0.772	-0.869	12.304	-0.046	-0.046	0.000	0.000	0.000
50	A	50	SER	0	-0.061	-0.065	15.534	0.026	0.026	0.000	0.000	0.000
51	A	51	GLN	0	-0.069	-0.037	13.502	-0.001	-0.001	0.000	0.000	0.000
52	A	52	THR	0	-0.025	-0.022	12.046	0.005	0.005	0.000	0.000	0.000
53	A	53	ALA	0	-0.005	-0.007	8.119	0.059	0.059	0.000	0.000	0.000
54	A	54	TRP	0	-0.021	-0.003	6.707	-0.023	-0.023	0.000	0.000	0.000
55	A	55	LYS	1	0.862	0.946	7.822	0.026	0.026	0.000	0.000	0.000
56	A	56	GLU	-1	-0.785	-0.865	8.613	-0.629	-0.629	0.000	0.000	0.000
57	A	57	LYS	1	0.786	0.898	12.420	0.100	0.100	0.000	0.000	0.000
58	A	58	TYR	0	0.007	-0.012	11.621	-0.014	-0.014	0.000	0.000	0.000
59	A	59	ARG	1	0.839	0.911	17.422	0.135	0.135	0.000	0.000	0.000
60	A	60	PHE	0	0.037	0.012	20.435	-0.012	-0.012	0.000	0.000	0.000
61	A	61	ALA	0	-0.018	-0.012	23.432	0.011	0.011	0.000	0.000	0.000
62	A	62	ILE	0	-0.018	0.001	25.807	-0.005	-0.005	0.000	0.000	0.000
63	A	63	HIS	1	0.738	0.810	28.953	0.064	0.064	0.000	0.000	0.000
64	A	64	HIS	0	0.033	0.007	32.176	-0.003	-0.003	0.000	0.000	0.000
65	A	65	TYR	0	-0.044	-0.041	34.796	0.000	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.008	-0.027	38.023	0.000	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.011	-0.003	41.037	-0.001	-0.001	0.000	0.000	0.000
68	A	68	GLU	-1	-0.892	-0.933	44.467	-0.019	-0.019	0.000	0.000	0.000
69	A	69	GLN	0	-0.028	-0.017	42.930	-0.001	-0.001	0.000	0.000	0.000
70	A	70	ASP	-1	-0.747	-0.856	39.031	-0.018	-0.018	0.000	0.000	0.000
71	A	71	LEU	0	0.003	0.003	38.984	-0.001	-0.001	0.000	0.000	0.000
72	A	72	ALA	0	0.043	0.018	38.353	0.000	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.044	0.023	36.766	0.001	0.001	0.000	0.000	0.000
74	A	74	VAL	0	-0.039	-0.029	34.383	-0.002	-0.002	0.000	0.000	0.000
75	A	75	GLU	-1	-0.903	-0.958	33.454	-0.011	-0.011	0.000	0.000	0.000
76	A	76	MET	0	-0.015	0.015	32.913	0.001	0.001	0.000	0.000	0.000
77	A	77	ILE	0	0.027	0.011	29.150	0.000	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.825	-0.891	29.046	-0.023	-0.023	0.000	0.000	0.000
79	A	79	THR	0	0.000	-0.019	28.888	0.002	0.002	0.000	0.000	0.000
80	A	80	LEU	0	-0.045	-0.028	27.706	0.004	0.004	0.000	0.000	0.000
81	A	81	ILE	0	-0.004	-0.013	23.660	0.002	0.002	0.000	0.000	0.000
82	A	82	GLN	0	-0.087	-0.051	23.993	0.004	0.004	0.000	0.000	0.000
83	A	83	MET	0	-0.077	-0.021	25.054	0.006	0.006	0.000	0.000	0.000
84	A	84	GLY	0	-0.009	0.011	21.661	0.009	0.009	0.000	0.000	0.000
85	A	85	PHE	0	0.005	-0.021	17.115	-0.005	-0.005	0.000	0.000	0.000
86	A	86	ILE	0	-0.018	0.000	16.628	0.007	0.007	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.014	12.549	-0.030	-0.030	0.000	0.000	0.000
88	A	88	PRO	0	-0.035	-0.026	10.384	0.023	0.023	0.000	0.000	0.000
89	A	89	GLU	-1	-0.843	-0.924	9.874	0.265	0.265	0.000	0.000	0.000
90	A	90	GLY	0	-0.001	0.007	6.950	-0.014	-0.014	0.000	0.000	0.000
91	A	91	TYR	0	-0.069	-0.066	5.172	0.117	0.117	0.000	0.000	0.000
92	A	92	LYS	1	0.960	0.967	9.535	-0.201	-0.201	0.000	0.000	0.000
93	A	93	LEU	0	0.007	0.021	12.895	-0.017	-0.017	0.000	0.000	0.000
94	A	94	VAL	0	-0.035	-0.022	14.083	0.017	0.017	0.000	0.000	0.000
95	A	95	ALA	0	-0.030	-0.026	16.857	0.002	0.002	0.000	0.000	0.000
96	A	96	VAL	0	0.051	0.038	19.356	-0.015	-0.015	0.000	0.000	0.000
97	A	97	ARG	1	0.882	0.954	19.889	0.031	0.031	0.000	0.000	0.000
98	A	98	HIS	1	0.829	0.899	24.730	0.016	0.016	0.000	0.000	0.000
99	A	99	CYS	0	-0.028	-0.022	24.034	0.002	0.002	0.000	0.000	0.000
100	A	100	GLY	0	0.066	0.037	26.950	-0.005	-0.005	0.000	0.000	0.000
101	A	101	LYS	1	0.895	0.940	28.962	0.056	0.056	0.000	0.000	0.000
102	A	102	GLN	0	0.063	0.042	29.347	-0.001	-0.001	0.000	0.000	0.000
103	A	103	ASN	0	-0.120	-0.071	33.638	-0.002	-0.002	0.000	0.000	0.000
104	A	104	LEU	0	0.091	0.045	36.567	0.000	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.023	0.000	39.150	0.002	0.002	0.000	0.000	0.000
106	A	106	LYS	1	0.937	0.978	41.557	0.025	0.025	0.000	0.000	0.000
107	A	107	GLU	-1	-0.808	-0.884	38.902	-0.044	-0.044	0.000	0.000	0.000
108	A	108	ASN	0	-0.008	-0.018	42.439	0.001	0.001	0.000	0.000	0.000
109	A	109	THR	0	-0.058	-0.043	45.438	0.001	0.001	0.000	0.000	0.000
110	A	110	LEU	0	-0.009	0.009	40.723	0.002	0.002	0.000	0.000	0.000
111	A	111	ILE	0	-0.034	-0.018	41.141	-0.001	-0.001	0.000	0.000	0.000
112	A	112	HIS	0	0.042	0.044	35.255	-0.003	-0.003	0.000	0.000	0.000
113	A	113	ALA	0	0.010	0.007	36.204	0.000	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.909	0.968	30.395	0.057	0.057	0.000	0.000	0.000
115	A	115	THR	0	0.041	0.020	29.379	0.002	0.002	0.000	0.000	0.000
116	A	116	SER	0	-0.047	-0.018	27.120	-0.007	-0.007	0.000	0.000	0.000
117	A	117	PHE	0	0.037	0.011	23.595	0.008	0.008	0.000	0.000	0.000
118	A	118	GLU	-1	-0.805	-0.916	20.175	-0.071	-0.071	0.000	0.000	0.000
119	A	119	VAL	0	-0.024	-0.017	16.783	0.014	0.014	0.000	0.000	0.000
120	A	120	SER	0	-0.031	-0.027	15.745	-0.017	-0.017	0.000	0.000	0.000
121	A	121	ILE	0	-0.004	0.001	10.550	0.026	0.026	0.000	0.000	0.000
122	A	122	CYS	0	-0.028	-0.004	10.075	-0.045	-0.045	0.000	0.000	0.000
123	A	123	ARG	1	0.870	0.947	3.940	0.580	0.665	0.000	-0.020	-0.064
124	A	124	GLU	-1	-0.934	-0.966	5.064	0.773	0.773	0.000	0.000	0.000
125	A	125	LEU	0	-0.026	-0.016	4.142	0.349	0.554	0.000	-0.041	-0.164
126	A	126	NME	0	-0.021	0.003	5.805	0.345	0.345	0.000	0.000	0.000

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