FMO DATABASE

FMODB ID: P7J3K

Calculation Name: 4AVR-A-Xray13

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: 2017-12-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	95
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-670771.586405
FMO2-HF: Nuclear repulsion	634346.630284
FMO2-HF: Total energy	-36424.956122
FMO2-MP2: Total energy	-36531.105346

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.
133.694	143.345	8.533	-6.801	-11.38	-0.069

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 : 1 / q_Mulliken : 0.776 / q_NPA : 0.876

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	-0.042	-0.041	3.801	1.915	3.685	-0.019	-0.813	-0.938	-0.001
4	A	4	GLY	0	0.024	0.019	6.345	1.124	1.124	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.826	-0.894	9.995	-16.937	-16.937	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.015	0.006	12.189	-0.779	-0.779	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.035	-0.041	13.780	1.379	1.379	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.007	-0.014	16.729	-0.532	-0.532	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.079	-0.050	18.199	0.458	0.458	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.026	0.012	22.036	0.277	0.277	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.025	-0.009	25.686	-0.148	-0.148	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.991	0.992	28.118	10.589	10.589	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.023	0.017	24.859	0.349	0.349	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.035	-0.013	27.423	-0.190	-0.190	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.018	0.016	28.241	0.370	0.370	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.001	0.005	27.998	0.255	0.255	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.866	0.931	27.002	10.124	10.124	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.023	0.014	21.698	-0.174	-0.174	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.001	-0.019	20.853	0.378	0.378	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.050	-0.007	20.508	0.289	0.289	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.035	0.022	22.441	0.316	0.316	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.820	-0.884	22.337	-13.488	-13.488	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.900	0.944	25.196	9.746	9.746	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.079	0.036	21.288	-0.415	-0.415	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.067	0.024	23.800	0.576	0.576	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.007	-0.009	23.447	-0.518	-0.518	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.029	0.024	23.444	-0.432	-0.432	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.005	0.028	21.631	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	29	MET	0	0.008	0.022	15.865	0.096	0.096	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.004	0.000	16.792	-0.649	-0.649	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.003	-0.013	13.384	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.018	0.032	15.412	0.070	0.070	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.075	0.025	8.148	0.897	0.897	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.888	0.933	12.689	22.009	22.009	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.010	-0.003	10.713	0.664	0.664	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.006	0.015	7.689	0.558	0.558	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.065	0.030	11.792	1.752	1.752	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.025	0.007	14.553	-0.809	-0.809	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.004	-0.002	16.516	0.441	0.441	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.027	-0.003	11.172	-0.355	-0.355	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.989	0.988	11.901	22.244	22.244	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.027	0.012	6.553	-2.779	-2.779	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.967	0.991	5.585	32.915	32.915	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.015	0.007	6.404	-4.503	-4.503	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.013	-0.019	6.439	2.590	2.590	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.038	0.014	8.801	-1.430	-1.430	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.072	-0.054	7.361	0.145	0.145	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.831	-0.907	11.246	-16.709	-16.709	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.060	-0.039	14.285	0.053	0.053	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.929	0.965	7.082	23.173	23.173	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.944	0.994	11.289	14.866	14.866	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.018	-0.015	8.898	-1.521	-1.521	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.008	0.012	10.729	1.653	1.653	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.034	-0.023	9.829	-2.183	-2.183	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.019	0.001	11.452	1.883	1.883	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.840	0.906	12.621	13.980	13.980	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.023	-0.014	10.968	0.911	0.911	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.018	-0.025	14.676	0.153	0.153	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.724	-0.839	17.083	-13.651	-13.651	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.831	0.900	14.716	18.024	18.024	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.039	0.043	17.955	0.619	0.619	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.008	-0.018	14.002	-0.826	-0.826	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.018	-0.003	16.916	-0.181	-0.181	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.929	0.976	18.308	14.220	14.220	0.000	0.000	0.000	0.000
65	A	65	ARG	1	1.002	0.986	16.973	13.349	13.349	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.048	0.030	14.348	0.736	0.736	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.831	0.940	13.685	15.446	15.446	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.025	-0.005	6.948	0.465	0.465	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.045	-0.023	9.571	-0.784	-0.784	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.777	-0.869	12.260	-16.845	-16.845	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.008	-0.015	13.633	-0.268	-0.268	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.014	-0.017	16.333	0.757	0.757	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.914	0.939	19.363	11.588	11.588	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.988	1.000	20.567	12.664	12.664	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.011	-0.008	15.877	-0.166	-0.166	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.030	0.008	16.958	-0.542	-0.542	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.888	-0.954	18.757	-12.299	-12.299	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.049	-0.016	17.079	0.168	0.168	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.015	-0.017	12.078	-0.348	-0.348	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.032	-0.003	15.735	-0.131	-0.131	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.012	0.009	16.041	-0.086	-0.086	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.013	0.002	19.077	0.241	0.241	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.973	0.975	22.523	11.119	11.119	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.025	0.021	18.731	0.346	0.346	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.011	0.016	21.286	0.116	0.116	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.026	-0.032	17.244	-0.500	-0.500	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.020	0.008	14.428	0.583	0.583	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.023	0.046	11.246	-1.288	-1.288	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.003	-0.013	8.514	0.170	0.170	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.951	0.979	2.707	39.133	40.986	2.418	-0.932	-3.339	-0.002
91	A	91	ILE	0	-0.016	-0.015	4.057	4.150	4.498	0.000	-0.082	-0.264	0.000
92	A	92	GLU	-1	-0.903	-0.969	2.211	-86.619	-81.126	6.115	-4.998	-6.610	-0.065
93	A	93	SER	0	-0.025	-0.016	3.564	9.498	9.685	0.019	0.024	-0.229	-0.001
94	A	94	LEU	0	-0.020	-0.020	6.318	-1.697	-1.697	0.000	0.000	0.000	0.000
95	A	0	NME	0	0.009	0.029	8.584	1.924	1.924	0.000	0.000	0.000	0.000

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