FMO DATABASE

FMODB ID: VR8Y1

Calculation Name: 4HTJ-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HTJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q92932

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	91
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-592362.204045
FMO2-HF: Nuclear repulsion	558999.459995
FMO2-HF: Total energy	-33362.74405
FMO2-MP2: Total energy	-33462.471644

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:509:ACE )

Summations of interaction energy for fragment #1(A:509: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.
0.246	1.333	0.004	-0.538	-0.55	-0.001

Interaction energy analysis for fragmet #1(A:509:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.011

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

Sort

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	511	ARG	1	0.894	0.957	3.869	1.118	2.075	-0.004	-0.474	-0.478	-0.001
4	A	512	GLY	0	0.097	0.057	6.833	-0.040	-0.040	0.000	0.000	0.000	0.000
5	A	513	TYR	0	-0.096	-0.058	9.932	0.083	0.083	0.000	0.000	0.000	0.000
6	A	514	ILE	0	0.032	0.019	13.436	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	515	VAL	0	-0.022	-0.014	17.045	0.017	0.017	0.000	0.000	0.000	0.000
8	A	516	THR	0	0.007	0.004	19.922	0.011	0.011	0.000	0.000	0.000	0.000
9	A	517	ASP	-1	-0.844	-0.937	23.147	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	518	ARG	1	0.860	0.935	25.311	0.069	0.069	0.000	0.000	0.000	0.000
11	A	519	ASP	-1	-0.893	-0.938	25.092	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	520	PRO	0	-0.065	-0.044	25.110	0.007	0.007	0.000	0.000	0.000	0.000
13	A	521	LEU	0	-0.027	-0.006	20.079	0.008	0.008	0.000	0.000	0.000	0.000
14	A	522	ARG	1	0.893	0.935	22.934	0.040	0.040	0.000	0.000	0.000	0.000
15	A	523	PRO	0	0.041	0.012	21.041	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	524	GLU	-1	-0.890	-0.955	21.267	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	525	GLU	-1	-0.841	-0.931	23.364	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	526	GLY	0	0.058	0.033	19.761	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	527	ARG	1	0.929	0.969	16.630	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	528	ARG	1	0.938	0.967	19.808	0.027	0.027	0.000	0.000	0.000	0.000
21	A	529	LEU	0	0.077	0.056	19.650	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	530	VAL	0	-0.006	-0.005	15.097	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	531	GLU	-1	-0.959	-1.006	17.731	0.003	0.003	0.000	0.000	0.000	0.000
24	A	532	ASP	-1	-0.853	-0.937	19.977	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	533	VAL	0	0.003	0.000	16.828	0.002	0.002	0.000	0.000	0.000	0.000
26	A	534	ALA	0	-0.030	-0.015	17.211	0.000	0.000	0.000	0.000	0.000	0.000
27	A	535	ARG	1	0.887	0.942	18.201	0.040	0.040	0.000	0.000	0.000	0.000
28	A	536	LEU	0	-0.036	-0.007	21.230	0.006	0.006	0.000	0.000	0.000	0.000
29	A	537	LEU	0	-0.021	-0.001	15.409	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	538	GLN	0	-0.069	-0.020	19.248	0.020	0.020	0.000	0.000	0.000	0.000
31	A	539	VAL	0	0.045	0.029	14.963	0.016	0.016	0.000	0.000	0.000	0.000
32	A	540	PRO	0	0.017	0.012	17.041	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	541	SER	0	0.085	0.032	16.526	0.007	0.007	0.000	0.000	0.000	0.000
34	A	542	SER	0	-0.049	-0.022	15.673	0.001	0.001	0.000	0.000	0.000	0.000
35	A	543	ALA	0	0.005	0.010	12.610	0.038	0.038	0.000	0.000	0.000	0.000
36	A	544	PHE	0	-0.036	-0.016	11.079	0.030	0.030	0.000	0.000	0.000	0.000
37	A	545	ALA	0	-0.001	-0.004	8.827	0.017	0.017	0.000	0.000	0.000	0.000
38	A	546	ASP	-1	-0.937	-0.986	8.778	0.304	0.304	0.000	0.000	0.000	0.000
39	A	547	VAL	0	-0.038	-0.016	11.487	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	548	GLU	-1	-0.966	-0.970	13.022	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	549	VAL	0	-0.015	-0.009	15.451	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	550	LEU	0	-0.043	-0.023	14.801	0.010	0.010	0.000	0.000	0.000	0.000
43	A	551	GLY	0	0.011	0.022	18.991	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	552	PRO	0	0.091	0.039	21.751	0.006	0.006	0.000	0.000	0.000	0.000
45	A	553	ALA	0	-0.013	0.004	17.170	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	554	VAL	0	0.013	0.020	15.481	0.023	0.023	0.000	0.000	0.000	0.000
47	A	555	THR	0	-0.055	-0.037	11.494	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	556	PHE	0	0.064	0.020	10.134	0.067	0.067	0.000	0.000	0.000	0.000
49	A	557	LYS	1	0.894	0.955	3.608	-0.604	-0.474	0.008	-0.064	-0.072	0.000
50	A	558	VAL	0	0.018	0.029	6.746	0.104	0.104	0.000	0.000	0.000	0.000
51	A	559	SER	0	-0.049	-0.018	6.830	0.141	0.141	0.000	0.000	0.000	0.000
52	A	560	ALA	0	0.046	0.009	8.427	-0.116	-0.116	0.000	0.000	0.000	0.000
53	A	561	ASN	0	-0.032	-0.036	10.201	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	562	VAL	0	-0.002	-0.021	13.650	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	563	GLN	0	-0.035	-0.009	16.134	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	564	ASN	0	-0.095	-0.041	13.034	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	565	VAL	0	0.026	0.036	12.527	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	566	THR	0	0.012	-0.013	8.256	0.061	0.061	0.000	0.000	0.000	0.000
59	A	567	THR	0	-0.007	-0.022	6.447	0.171	0.171	0.000	0.000	0.000	0.000
60	A	568	GLU	-1	-0.857	-0.931	8.722	-0.974	-0.974	0.000	0.000	0.000	0.000
61	A	569	ASP	-1	-0.863	-0.906	11.383	-0.141	-0.141	0.000	0.000	0.000	0.000
62	A	570	VAL	0	-0.029	-0.021	12.091	0.045	0.045	0.000	0.000	0.000	0.000
63	A	571	GLU	-1	-0.896	-0.946	13.101	-0.419	-0.419	0.000	0.000	0.000	0.000
64	A	572	LYS	1	0.949	0.968	14.847	0.279	0.279	0.000	0.000	0.000	0.000
65	A	573	ALA	0	0.033	0.029	17.056	0.029	0.029	0.000	0.000	0.000	0.000
66	A	574	THR	0	-0.022	-0.019	16.842	0.029	0.029	0.000	0.000	0.000	0.000
67	A	575	VAL	0	-0.054	-0.030	18.875	0.020	0.020	0.000	0.000	0.000	0.000
68	A	576	ASP	-1	-0.906	-0.955	21.105	-0.136	-0.136	0.000	0.000	0.000	0.000
69	A	577	ASN	0	-0.137	-0.086	21.878	0.031	0.031	0.000	0.000	0.000	0.000
70	A	578	LYS	1	0.981	1.012	23.673	0.137	0.137	0.000	0.000	0.000	0.000
71	A	579	ASP	-1	-0.882	-0.946	24.513	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	580	LYS	1	0.952	0.963	26.444	0.077	0.077	0.000	0.000	0.000	0.000
73	A	581	LEU	0	-0.003	0.013	21.243	0.006	0.006	0.000	0.000	0.000	0.000
74	A	582	GLU	-1	-0.849	-0.894	25.128	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	583	GLU	-1	-1.005	-0.994	27.274	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	584	THR	0	-0.115	-0.055	26.381	0.007	0.007	0.000	0.000	0.000	0.000
77	A	585	SER	0	-0.053	-0.058	24.930	0.004	0.004	0.000	0.000	0.000	0.000
78	A	586	GLY	0	-0.024	0.004	27.026	0.003	0.003	0.000	0.000	0.000	0.000
79	A	587	LEU	0	-0.079	-0.032	23.710	0.000	0.000	0.000	0.000	0.000	0.000
80	A	588	LYS	1	0.915	0.959	26.992	0.073	0.073	0.000	0.000	0.000	0.000
81	A	589	ILE	0	-0.007	-0.019	21.070	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	590	LEU	0	-0.061	-0.041	22.878	0.002	0.002	0.000	0.000	0.000	0.000
83	A	591	GLN	0	-0.017	-0.003	18.342	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	592	THR	0	0.010	0.010	16.565	0.019	0.019	0.000	0.000	0.000	0.000
85	A	593	GLY	0	0.052	0.041	14.136	0.017	0.017	0.000	0.000	0.000	0.000
86	A	594	VAL	0	-0.008	-0.005	7.963	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	595	GLY	0	-0.014	-0.001	9.321	0.089	0.089	0.000	0.000	0.000	0.000
88	A	596	SER	0	0.003	-0.005	8.622	-0.252	-0.252	0.000	0.000	0.000	0.000
89	A	597	LYS	1	0.903	0.942	6.036	0.493	0.493	0.000	0.000	0.000	0.000
90	A	598	SER	0	0.035	0.018	9.152	0.025	0.025	0.000	0.000	0.000	0.000
91	A	599	NME	0	0.001	0.010	11.526	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:509:ACE )