FMO DATABASE

FMODB ID: P7JVK

Calculation Name: 3F40-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F40

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2018-03-01

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. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	114
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-962800.439769
FMO2-HF: Nuclear repulsion	915511.505565
FMO2-HF: Total energy	-47288.934204
FMO2-MP2: Total energy	-47422.767279

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:0:ACE)

Summations of interaction energy for fragment #1(A:0:ACE)

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.
0.181	1.49	-0.01	-0.578	-0.721	-0.001

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.004

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	2	LYS	1	0.923	0.947	3.620	1.147	2.302	-0.009	-0.550	-0.596	-0.001
4	A	3	THR	0	-0.022	0.004	4.349	0.041	0.195	-0.001	-0.028	-0.125	0.000
5	A	4	GLN	0	0.024	0.007	5.951	-0.250	-0.250	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.011	0.004	5.748	0.151	0.151	0.000	0.000	0.000	0.000
7	A	6	THR	0	-0.040	-0.020	8.886	-0.086	-0.086	0.000	0.000	0.000	0.000
8	A	7	THR	0	0.032	-0.037	11.902	0.041	0.041	0.000	0.000	0.000	0.000
9	A	8	ARG	1	0.916	0.950	13.904	0.078	0.078	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.781	-0.886	11.759	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.005	0.003	9.215	0.051	0.051	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.013	0.006	12.814	0.034	0.034	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.007	-0.008	16.270	0.015	0.015	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.851	-0.922	10.569	0.365	0.365	0.000	0.000	0.000	0.000
15	A	14	PHE	0	-0.036	-0.010	14.737	0.018	0.018	0.000	0.000	0.000	0.000
16	A	15	ILE	0	0.010	0.002	16.465	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	16	HIS	0	0.004	0.001	16.706	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.022	0.001	15.947	0.002	0.002	0.000	0.000	0.000	0.000
19	A	18	LEU	0	-0.007	-0.004	18.030	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	19	ASN	0	-0.001	-0.010	21.348	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	20	THR	0	-0.101	-0.054	19.785	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.838	-0.903	22.328	0.113	0.113	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.012	-0.001	16.326	0.017	0.017	0.000	0.000	0.000	0.000
24	A	23	PHE	0	0.090	0.024	18.180	0.019	0.019	0.000	0.000	0.000	0.000
25	A	24	PRO	0	0.042	0.016	16.837	0.011	0.011	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.043	-0.010	13.715	0.045	0.045	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.051	0.018	13.831	0.029	0.029	0.000	0.000	0.000	0.000
28	A	27	LYS	1	0.966	0.976	15.469	-0.215	-0.215	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.904	0.966	7.546	-1.208	-1.208	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.784	0.887	10.397	-0.380	-0.380	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.051	-0.006	12.511	-0.058	-0.058	0.000	0.000	0.000	0.000
32	A	31	ASN	0	0.020	-0.004	14.145	0.021	0.021	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.963	-0.981	15.260	0.118	0.118	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.001	-0.016	17.273	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	PHE	0	-0.029	0.000	18.409	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.009	0.012	20.149	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	PHE	0	0.019	0.005	23.295	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	ASN	0	0.002	-0.007	25.622	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.078	0.036	28.860	0.000	0.000	0.000	0.000	0.000	0.000
40	A	39	PRO	0	-0.028	-0.010	31.134	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	40	MET	0	-0.041	-0.010	33.915	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.038	-0.009	33.434	0.003	0.003	0.000	0.000	0.000	0.000
43	A	42	HIS	0	0.000	-0.007	27.435	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.771	0.885	26.424	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.857	-0.920	25.238	0.035	0.035	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.051	0.027	21.839	0.004	0.004	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.044	-0.032	18.133	0.010	0.010	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.893	-0.949	20.067	0.157	0.157	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.919	0.969	21.863	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	49	TYR	0	0.029	0.009	21.760	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	MET	0	0.005	-0.002	18.911	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	51	ASN	0	0.044	0.022	22.352	0.008	0.008	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.866	-0.948	25.422	0.067	0.067	0.000	0.000	0.000	0.000
54	A	53	MET	0	-0.012	0.003	22.415	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.928	-0.948	23.738	0.147	0.147	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.833	0.916	25.848	-0.083	-0.083	0.000	0.000	0.000	0.000
57	A	56	MET	0	-0.053	-0.026	28.738	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.837	0.921	27.101	-0.106	-0.106	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.001	0.009	27.160	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.806	0.906	26.258	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	60	TYR	0	0.025	0.006	24.639	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.018	0.013	26.128	0.006	0.006	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.004	-0.002	22.933	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	63	HIS	0	-0.052	-0.021	26.337	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.913	0.947	27.547	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	65	MET	0	0.003	0.024	18.345	0.004	0.004	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.040	-0.010	24.542	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.864	-0.927	17.983	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.907	-0.944	22.602	-0.065	-0.065	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.023	0.022	21.682	0.003	0.003	0.000	0.000	0.000	0.000
71	A	70	ASN	0	-0.067	-0.030	18.288	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.834	-0.890	19.593	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.031	0.011	18.492	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	73	CYS	0	-0.031	-0.013	21.659	0.008	0.008	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.041	-0.010	21.352	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	75	ILE	0	-0.003	0.003	25.433	0.000	0.000	0.000	0.000	0.000	0.000
77	A	76	TYR	0	-0.013	-0.049	24.159	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	ASP	-1	-0.815	-0.886	28.914	0.029	0.029	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.026	-0.028	28.546	0.006	0.006	0.000	0.000	0.000	0.000
80	A	79	ASN	0	-0.014	-0.001	30.447	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	80	MET	0	0.014	-0.009	31.272	0.005	0.005	0.000	0.000	0.000	0.000
82	A	81	ASN	0	0.005	-0.015	33.332	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.040	0.029	35.115	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.893	0.969	36.715	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.001	-0.006	34.097	0.004	0.004	0.000	0.000	0.000	0.000
86	A	85	ILE	0	-0.030	-0.012	34.036	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.041	0.037	33.262	0.002	0.002	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.038	-0.023	30.410	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	88	SER	0	0.003	-0.005	29.464	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.029	0.015	25.938	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.013	0.005	24.695	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	91	TYR	0	0.034	0.016	19.467	0.006	0.006	0.000	0.000	0.000	0.000
93	A	92	HIS	1	0.804	0.887	19.888	0.028	0.028	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.006	-0.012	14.124	0.018	0.018	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.871	-0.932	15.076	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.926	0.949	11.865	0.137	0.137	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.019	0.021	9.070	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.869	-0.912	9.717	0.193	0.193	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.006	-0.011	12.312	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	99	THR	0	0.006	-0.014	15.823	0.018	0.018	0.000	0.000	0.000	0.000
101	A	100	SER	0	0.001	-0.001	18.256	0.002	0.002	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.024	0.002	21.209	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	HIS	0	0.020	0.021	23.493	0.002	0.002	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.039	-0.017	27.120	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	TYR	0	-0.006	-0.009	28.897	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	PHE	0	0.048	-0.010	31.275	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.763	-0.852	35.026	0.018	0.018	0.000	0.000	0.000	0.000
108	A	107	PRO	0	0.011	-0.006	36.744	0.002	0.002	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.875	0.912	38.312	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	109	PRO	0	0.037	0.011	40.085	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.060	-0.043	35.658	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	PHE	0	-0.059	-0.027	39.580	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.943	-0.945	43.036	0.028	0.028	0.000	0.000	0.000	0.000
114	A	113	NME	0	-0.042	-0.020	45.491	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)