FMO DATABASE

FMODB ID: 5J66Z

Calculation Name: 4AVR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AVR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HVT6

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	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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-668711.507652
FMO2-HF: Nuclear repulsion	632305.710873
FMO2-HF: Total energy	-36405.796779
FMO2-MP2: Total energy	-36511.824379

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:MET)

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

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.
-19.074	-14.089	13.386	-6.808	-11.562	-0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.007

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	3	THR	0	-0.045	-0.046	3.877	0.448	2.912	-0.013	-1.360	-1.090	0.006
4	A	4	GLY	0	0.023	0.019	6.373	-0.183	-0.183	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.789	-0.858	10.063	0.113	0.113	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.015	0.009	12.003	-0.130	-0.130	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.040	-0.047	13.855	0.061	0.061	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.018	-0.020	16.877	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.050	-0.045	18.314	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.045	0.026	22.074	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.025	-0.007	25.574	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.960	0.973	28.274	0.078	0.078	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.045	0.035	23.510	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.025	-0.010	27.395	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.009	0.012	28.331	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.009	0.003	27.721	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.862	0.920	27.094	0.127	0.127	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.013	-0.001	21.741	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.004	-0.022	20.790	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.037	-0.007	20.657	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.029	0.022	22.565	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.786	-0.833	22.010	-0.194	-0.194	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.909	0.959	25.373	0.102	0.102	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.025	0.007	21.608	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.074	0.030	23.923	0.022	0.022	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.003	-0.007	23.582	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.004	0.001	23.485	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.028	0.037	21.673	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	MET	0	0.019	0.030	15.605	0.017	0.017	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.011	-0.005	16.641	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.005	-0.003	13.615	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.019	0.032	15.641	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.072	0.022	8.842	0.123	0.123	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.857	0.927	12.933	0.582	0.582	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.001	-0.007	11.475	0.039	0.039	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.017	0.023	7.861	0.054	0.054	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.051	0.023	12.255	0.080	0.080	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.022	0.014	14.785	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.008	-0.005	16.704	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.018	-0.003	11.320	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.979	0.989	12.061	0.399	0.399	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	0.005	6.695	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.891	0.945	4.595	1.195	1.298	-0.001	-0.002	-0.100	0.000
44	A	44	VAL	0	-0.009	-0.005	6.537	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.009	-0.022	6.194	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.010	0.008	8.437	0.263	0.263	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.049	-0.033	7.091	0.211	0.211	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.843	-0.918	11.021	0.505	0.505	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.043	-0.037	14.579	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.934	0.966	7.154	-1.858	-1.858	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.887	0.963	10.943	-0.212	-0.212	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.022	-0.015	8.410	0.037	0.037	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.009	0.002	10.126	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.010	-0.009	9.563	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.022	-0.004	11.576	0.059	0.059	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.803	0.860	12.741	0.184	0.184	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.007	-0.001	10.905	0.038	0.038	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.011	-0.034	14.567	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.729	-0.824	17.248	-0.205	-0.205	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.835	0.892	15.182	0.428	0.428	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.033	0.035	17.332	0.045	0.045	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.006	-0.004	13.988	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.015	-0.003	16.898	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.938	0.974	18.466	0.146	0.146	0.000	0.000	0.000	0.000
65	A	65	ARG	1	1.023	0.999	17.154	0.144	0.144	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.038	0.029	14.483	0.046	0.046	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.780	0.883	13.279	0.108	0.108	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.014	0.001	6.909	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.030	-0.017	9.557	-0.092	-0.092	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.797	-0.874	12.156	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.002	-0.011	13.483	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.010	-0.022	16.391	0.026	0.026	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.898	0.931	19.210	0.051	0.051	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.911	0.947	20.277	0.037	0.037	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.023	0.005	15.525	0.016	0.016	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.033	0.013	16.387	0.035	0.035	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.829	-0.899	18.494	0.025	0.025	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.002	0.009	16.408	0.026	0.026	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.003	-0.008	11.494	0.042	0.042	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.014	0.006	15.155	0.056	0.056	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.009	0.010	15.678	0.015	0.015	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.035	-0.014	18.869	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.977	0.975	22.294	-0.108	-0.108	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.023	0.016	18.764	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.026	0.014	21.488	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.017	-0.042	17.332	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.015	0.019	14.260	0.030	0.030	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.021	0.041	11.526	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.021	-0.027	8.500	0.110	0.110	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.930	0.960	2.635	-10.406	-11.715	8.224	-1.996	-4.918	0.008
91	A	91	ILE	0	-0.027	-0.022	4.203	-0.306	-0.015	-0.001	-0.049	-0.241	0.000
92	A	92	GLU	-1	-0.785	-0.893	2.336	-10.900	-7.637	5.164	-3.400	-5.028	-0.037
93	A	93	SER	0	0.009	0.003	3.658	-0.106	0.067	0.013	-0.001	-0.185	0.000
94	A	94	LEU	0	-0.049	-0.012	6.386	0.242	0.242	0.000	0.000	0.000	0.000

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