FMO DATABASE

FMODB ID: KG553

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

Total energy (hartree)

FMO2-HF: Electronic energy	-669120.672184
FMO2-HF: Nuclear repulsion	632715.108328
FMO2-HF: Total energy	-36405.563856
FMO2-MP2: Total energy	-36511.592571

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.
-21.542	-12.501	9.397	-6.926	-11.512	-0.042

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 : -0.043 / 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	3	THR	0	-0.069	-0.059	3.801	0.808	3.629	-0.022	-1.490	-1.310	0.007
4	A	4	GLY	0	0.015	0.012	6.347	-0.372	-0.372	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.834	-0.899	9.997	0.253	0.253	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.019	0.008	12.192	-0.133	-0.133	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.040	-0.044	13.783	0.041	0.041	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.007	-0.014	16.735	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.080	-0.050	18.207	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.025	0.011	22.043	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.025	-0.009	25.694	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.988	0.991	28.125	0.048	0.048	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.024	0.017	24.867	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.034	-0.012	27.430	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.016	0.016	28.248	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.001	0.004	28.007	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.864	0.930	27.010	0.112	0.112	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.025	0.015	21.708	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.002	-0.019	20.864	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.047	-0.006	20.517	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.032	0.021	22.450	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.822	-0.885	22.343	-0.149	-0.149	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.897	0.942	25.204	0.083	0.083	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.081	0.037	21.295	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.065	0.023	23.807	0.022	0.022	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.007	-0.009	23.452	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.027	0.023	23.448	0.022	0.022	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.004	0.027	21.635	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	MET	0	0.008	0.022	15.875	0.020	0.020	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.004	0.000	16.796	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.002	-0.012	13.390	0.041	0.041	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.015	0.030	15.420	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.085	0.031	8.163	0.171	0.171	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.885	0.931	12.702	0.533	0.533	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.007	-0.004	10.771	0.032	0.032	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.000	0.019	7.697	0.051	0.051	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.061	0.029	11.740	0.106	0.106	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.023	0.005	14.498	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.010	-0.006	16.523	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.023	-0.001	11.179	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.980	0.982	11.903	0.344	0.344	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.034	0.018	6.557	-0.114	-0.114	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.961	0.987	5.598	0.539	0.539	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.019	0.011	6.408	0.187	0.187	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.012	-0.019	6.449	-0.161	-0.161	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.033	0.012	8.826	0.256	0.256	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.065	-0.050	7.362	0.163	0.163	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.837	-0.910	11.246	0.595	0.595	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.066	-0.043	14.285	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.931	0.966	7.072	-1.853	-1.853	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.939	0.991	11.265	-0.356	-0.356	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.013	-0.012	8.919	0.083	0.083	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.001	0.007	10.748	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.032	-0.020	9.834	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.022	-0.001	11.455	0.027	0.027	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.840	0.906	12.623	0.120	0.120	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.018	-0.011	10.976	0.044	0.044	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.022	-0.027	14.683	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.728	-0.842	17.093	-0.182	-0.182	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.831	0.900	14.715	0.435	0.435	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.035	0.041	17.967	0.041	0.041	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.002	-0.014	14.014	-0.056	-0.056	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.014	-0.005	16.928	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.926	0.974	18.320	0.107	0.107	0.000	0.000	0.000	0.000
65	A	65	ARG	1	1.001	0.985	16.985	0.125	0.125	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.048	0.030	14.351	0.050	0.050	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.828	0.939	13.688	0.105	0.105	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.017	0.001	6.960	-0.062	-0.062	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.041	-0.021	9.580	-0.105	-0.105	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.782	-0.871	12.269	-0.074	-0.074	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.004	-0.014	13.637	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.012	-0.019	16.339	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.911	0.938	19.367	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.985	0.998	20.580	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.014	-0.006	15.879	0.023	0.023	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.032	0.009	16.975	0.051	0.051	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.892	-0.956	18.760	0.106	0.106	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.050	-0.016	17.099	0.024	0.024	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.009	-0.013	12.098	0.046	0.046	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.034	-0.004	15.759	0.065	0.065	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.009	0.011	16.043	0.025	0.025	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.014	0.001	19.078	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.970	0.973	22.525	-0.172	-0.172	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.024	0.021	18.732	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.014	0.014	21.289	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.026	-0.032	17.246	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.018	0.007	14.426	0.026	0.026	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.022	0.045	11.247	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.004	-0.018	8.517	0.146	0.146	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.957	0.983	2.708	-10.401	-8.681	2.635	-0.966	-3.389	0.003
91	A	91	ILE	0	-0.034	-0.027	4.067	-0.581	-0.210	0.000	-0.082	-0.288	0.000
92	A	92	GLU	-1	-0.865	-0.943	2.214	-12.661	-8.688	6.765	-4.456	-6.282	-0.052
93	A	93	SER	0	-0.024	-0.014	3.564	0.038	0.194	0.019	0.068	-0.243	0.000
94	A	94	LEU	0	-0.016	0.000	6.313	0.174	0.174	0.000	0.000	0.000	0.000

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