FMO DATABASE

FMODB ID: 6Y3KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-648283.675958
FMO2-HF: Nuclear repulsion	612731.536715
FMO2-HF: Total energy	-35552.139243
FMO2-MP2: Total energy	-35658.041683

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.
-26.936	-30.959	18.287	-8.757	-5.508	-0.067

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 : -0.051 / q_NPA : -0.050

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	0.040	0.016	3.828	-0.086	1.344	0.000	-0.625	-0.806	0.001
4	A	5	PHE	0	0.003	0.003	2.534	-1.411	-0.448	0.473	-0.444	-0.992	0.001
5	A	6	GLU	-1	-0.844	-0.924	1.622	-29.306	-35.722	17.814	-7.688	-3.710	-0.069
6	A	7	GLU	-1	-0.829	-0.880	5.649	-0.320	-0.320	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.029	-0.021	7.634	0.200	0.200	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.019	0.013	7.245	0.217	0.217	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.818	0.906	6.983	2.521	2.521	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.806	0.892	11.640	0.624	0.624	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.039	-0.001	11.859	0.132	0.132	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.030	-0.034	14.815	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.063	0.019	18.294	0.001	0.001	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.809	-0.882	20.877	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.781	-0.871	16.179	0.055	0.055	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.024	0.007	15.575	0.035	0.035	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.019	-0.014	17.823	0.017	0.017	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.004	0.005	20.470	0.014	0.014	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.017	-0.008	14.082	0.024	0.024	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.038	0.012	18.064	0.022	0.022	0.000	0.000	0.000	0.000
21	A	22	TRP	0	-0.009	-0.025	19.715	0.022	0.022	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.005	-0.008	19.568	0.008	0.008	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.006	-0.009	16.878	0.011	0.011	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.026	-0.005	20.238	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.052	-0.025	23.586	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.887	-0.924	22.194	0.169	0.169	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.046	0.025	22.558	0.019	0.019	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.037	-0.033	18.473	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.020	0.007	19.553	0.033	0.033	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.020	0.008	21.914	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.012	-0.023	24.323	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.791	0.896	23.401	-0.220	-0.220	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.004	0.025	24.470	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.018	0.004	25.461	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	36	LYN	0	-0.012	-0.003	26.691	0.008	0.008	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.856	0.928	24.004	-0.173	-0.173	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.021	-0.048	28.118	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.022	-0.014	29.797	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.012	0.010	24.027	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.030	-0.021	27.915	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.952	-0.983	29.887	0.046	0.046	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.909	-0.925	29.695	0.048	0.048	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.053	-0.031	24.833	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.883	-0.924	29.171	0.015	0.015	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.055	-0.030	24.453	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.002	-0.007	29.814	0.007	0.007	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.049	0.010	29.799	0.004	0.004	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.000	-0.008	29.518	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.022	-0.013	25.258	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.091	0.052	25.252	0.006	0.006	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.955	0.965	24.827	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.881	0.942	23.601	0.011	0.011	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.034	0.028	20.104	0.014	0.014	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.003	0.006	19.982	0.026	0.026	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.022	-0.020	20.529	0.033	0.033	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.810	0.903	14.730	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.033	0.006	15.565	0.047	0.047	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.816	-0.886	15.837	0.287	0.287	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.027	-0.012	17.113	0.049	0.049	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.072	-0.032	11.946	0.037	0.037	0.000	0.000	0.000	0.000
61	A	62	HIS	0	0.020	0.020	11.885	0.090	0.090	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.035	0.023	8.441	0.075	0.075	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.011	-0.010	13.460	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.033	0.026	17.167	0.025	0.025	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.057	-0.061	19.543	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.046	-0.016	23.316	0.013	0.013	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.016	-0.003	26.401	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.013	0.019	29.473	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.000	-0.014	32.996	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.873	0.944	33.921	-0.082	-0.082	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.771	-0.868	31.352	0.091	0.091	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.007	0.007	27.193	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.884	0.949	26.932	-0.155	-0.155	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.019	-0.007	21.505	0.011	0.011	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.021	-0.007	19.163	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.011	0.004	15.668	0.020	0.020	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.049	-0.043	12.946	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.877	-0.926	10.023	1.027	1.027	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.025	-0.027	7.642	0.024	0.024	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.048	0.025	9.598	-0.088	-0.088	0.000	0.000	0.000	0.000
81	A	82	GLN	0	0.018	0.013	12.409	-0.155	-0.155	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.026	-0.008	6.023	-0.166	-0.166	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.031	0.008	9.714	-0.148	-0.148	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.000	0.002	10.505	-0.147	-0.147	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.047	-0.036	12.123	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.001	0.004	5.042	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.020	-0.022	10.595	-0.106	-0.106	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.050	-0.020	12.968	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	90	HIS	0	-0.009	0.002	14.967	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	91	HIS	0	-0.082	-0.023	11.786	-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)