FMO DATABASE

FMODB ID: 76JQK

Calculation Name: 4ASN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ASN

Chain ID: A

ChEMBL ID:

UniProt ID: Q848W2

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-646744.551634
FMO2-HF: Nuclear repulsion	611194.038742
FMO2-HF: Total energy	-35550.512892
FMO2-MP2: Total energy	-35656.637987

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-16.554	-11.371	7.772	-6.609	-6.344	-0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / 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

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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	4	TYR	0	0.031	-0.008	3.435	0.429	2.351	0.078	-0.807	-1.192	0.003
4	A	5	PHE	0	-0.016	0.007	1.926	-4.869	-5.169	7.373	-3.742	-3.331	0.015
5	A	6	GLU	-1	-0.892	-0.963	2.669	-13.020	-9.539	0.322	-2.055	-1.748	-0.020
6	A	7	GLU	-1	-0.903	-0.930	4.957	-0.347	-0.267	-0.001	-0.005	-0.073	0.000
7	A	8	VAL	0	-0.055	-0.031	6.949	-0.070	-0.070	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.050	-0.004	6.398	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.868	0.930	8.436	1.185	1.185	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.888	0.947	10.917	0.174	0.174	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.062	-0.022	11.604	0.072	0.072	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.021	-0.006	14.269	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.085	0.025	17.710	0.001	0.001	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.824	-0.850	20.251	0.028	0.028	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.842	-0.940	15.826	0.123	0.123	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.033	0.006	15.133	0.020	0.020	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.064	-0.087	17.431	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.030	0.009	19.715	0.006	0.006	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.047	-0.004	13.828	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.042	0.008	17.914	0.008	0.008	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.052	0.032	19.350	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.012	-0.010	19.357	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.011	-0.010	16.971	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.029	-0.002	20.101	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.073	-0.036	23.257	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.963	-0.979	22.260	0.103	0.103	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.037	0.041	22.270	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.051	-0.031	18.472	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.013	-0.004	19.256	0.016	0.016	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.029	0.016	21.573	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.025	-0.025	23.867	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.921	0.968	24.076	-0.137	-0.137	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.046	0.002	24.349	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.065	0.032	25.245	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	36	LYN	0	-0.015	-0.006	26.643	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.934	0.961	25.980	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.015	-0.025	28.139	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.011	0.008	29.632	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.007	0.001	24.151	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.045	-0.035	27.859	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.953	-0.978	29.559	0.044	0.044	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.967	-0.964	28.726	0.042	0.042	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.095	-0.045	24.527	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.890	-0.934	28.935	0.030	0.030	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.012	-0.002	24.391	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.004	-0.015	29.519	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.068	0.027	30.390	0.004	0.004	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.015	-0.028	28.666	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.028	-0.012	26.050	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.107	0.054	24.962	0.008	0.008	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.918	0.950	24.911	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.917	0.966	23.411	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.054	0.036	19.848	0.013	0.013	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.023	-0.007	19.791	0.022	0.022	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.026	-0.021	20.341	0.020	0.020	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.893	0.978	14.001	-0.130	-0.130	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.022	0.001	14.947	0.044	0.044	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.925	-0.955	15.303	0.239	0.239	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.001	0.007	15.875	0.037	0.037	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.110	-0.049	11.081	0.027	0.027	0.000	0.000	0.000	0.000
61	A	62	HIS	0	-0.006	-0.003	11.115	0.117	0.117	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.033	-0.007	8.112	0.031	0.031	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.017	-0.025	13.197	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.009	0.004	16.762	0.014	0.014	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.005	0.001	19.121	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.034	-0.025	22.624	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.017	-0.022	25.582	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.009	0.014	28.398	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.000	-0.004	31.960	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.888	0.939	33.283	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.776	-0.869	31.164	0.072	0.072	0.000	0.000	0.000	0.000
72	A	73	HIS	0	0.040	0.014	26.804	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.918	0.959	26.795	-0.094	-0.094	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.017	-0.012	21.975	0.007	0.007	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.002	0.005	18.555	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.023	0.014	15.807	0.017	0.017	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.056	-0.011	12.461	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.911	-0.954	10.078	0.434	0.434	0.000	0.000	0.000	0.000
79	A	80	TYR	0	0.007	0.001	6.721	0.056	0.056	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.057	0.012	9.693	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.059	-0.022	12.358	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.012	-0.014	5.280	-0.105	-0.105	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.041	-0.005	9.469	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.016	0.012	10.246	-0.090	-0.090	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.018	-0.006	11.958	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.033	-0.018	6.376	-0.406	-0.406	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.021	-0.016	11.318	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.028	-0.001	13.174	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	90	HIS	0	-0.018	0.001	15.467	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	91	HIS	0	-0.052	-0.012	12.609	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)