FMO DATABASE

FMODB ID: LJLL9

Calculation Name: 4DFC-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DFC

Chain ID: A

ChEMBL ID:

UniProt ID: P30958

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	86
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-612328.785184
FMO2-HF: Nuclear repulsion	577595.177749
FMO2-HF: Total energy	-34733.607435
FMO2-MP2: Total energy	-34834.435528

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:128:ACE )

Summations of interaction energy for fragment #1(A:128: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.
-0.951	1.62	1.261	-1.968	-1.866	-0.011

Interaction energy analysis for fragmet #1(A:128:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.009

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	130	MET	0	-0.107	-0.048	3.820	1.154	2.104	-0.007	-0.457	-0.486	0.000
4	A	131	LYS	1	0.905	0.949	6.845	0.728	0.728	0.000	0.000	0.000	0.000
5	A	132	LYS	1	0.981	0.995	10.536	0.248	0.248	0.000	0.000	0.000	0.000
6	A	133	GLY	0	-0.007	0.008	14.010	0.001	0.001	0.000	0.000	0.000	0.000
7	A	134	GLN	0	-0.017	0.013	6.874	-0.157	-0.157	0.000	0.000	0.000	0.000
8	A	135	ARG	1	0.900	0.944	12.670	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	136	LEU	0	-0.040	-0.033	8.551	0.054	0.054	0.000	0.000	0.000	0.000
10	A	137	SER	0	0.014	0.022	11.718	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	138	ARG	1	0.926	0.959	12.111	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	139	ASP	-1	-0.909	-0.966	13.429	0.196	0.196	0.000	0.000	0.000	0.000
13	A	140	ALA	0	-0.037	-0.011	11.364	0.018	0.018	0.000	0.000	0.000	0.000
14	A	141	LEU	0	0.044	0.019	6.843	0.073	0.073	0.000	0.000	0.000	0.000
15	A	142	ARG	1	0.951	0.980	9.902	-0.087	-0.087	0.000	0.000	0.000	0.000
16	A	143	THR	0	0.043	0.033	12.793	0.018	0.018	0.000	0.000	0.000	0.000
17	A	144	GLN	0	-0.005	0.002	5.123	-0.180	-0.180	0.000	0.000	0.000	0.000
18	A	145	LEU	0	-0.015	-0.022	7.899	0.030	0.030	0.000	0.000	0.000	0.000
19	A	146	ASP	-1	-0.827	-0.884	10.159	0.142	0.142	0.000	0.000	0.000	0.000
20	A	147	SER	0	-0.081	-0.043	11.960	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	148	ALA	0	-0.056	-0.018	8.676	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	149	GLY	0	-0.026	-0.006	10.725	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	150	TYR	0	-0.026	-0.014	8.113	-0.115	-0.115	0.000	0.000	0.000	0.000
24	A	151	ARG	1	0.956	0.971	13.392	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	152	HIS	0	-0.035	-0.006	16.323	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	153	VAL	0	-0.001	-0.004	17.888	0.001	0.001	0.000	0.000	0.000	0.000
27	A	154	ASP	-1	-0.935	-0.970	20.269	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	155	GLN	0	-0.056	-0.041	21.931	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	156	VAL	0	-0.036	-0.010	16.106	0.002	0.002	0.000	0.000	0.000	0.000
30	A	157	MET	0	-0.006	0.003	19.258	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	158	GLU	-1	-0.942	-0.971	19.147	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	159	HIS	0	-0.080	-0.040	15.200	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	160	GLY	0	0.029	0.019	12.815	0.027	0.027	0.000	0.000	0.000	0.000
34	A	161	GLU	-1	-0.871	-0.933	13.897	0.008	0.008	0.000	0.000	0.000	0.000
35	A	162	TYR	0	-0.079	-0.078	12.677	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	163	ALA	0	0.047	0.033	14.748	0.016	0.016	0.000	0.000	0.000	0.000
37	A	164	THR	0	-0.065	-0.047	16.364	0.000	0.000	0.000	0.000	0.000	0.000
38	A	165	ARG	1	0.869	0.926	18.736	0.052	0.052	0.000	0.000	0.000	0.000
39	A	166	GLY	0	0.013	0.009	21.133	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	167	ALA	0	0.033	0.006	19.756	0.012	0.012	0.000	0.000	0.000	0.000
41	A	168	LEU	0	0.004	0.016	17.672	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	169	LEU	0	-0.033	-0.018	11.379	0.029	0.029	0.000	0.000	0.000	0.000
43	A	170	ASP	-1	-0.751	-0.841	14.115	-0.129	-0.129	0.000	0.000	0.000	0.000
44	A	171	LEU	0	0.034	-0.005	7.837	0.042	0.042	0.000	0.000	0.000	0.000
45	A	172	PHE	0	0.030	0.024	12.525	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	173	PRO	0	-0.028	-0.007	8.055	0.048	0.048	0.000	0.000	0.000	0.000
47	A	174	MET	0	0.033	0.006	9.875	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	175	GLY	0	-0.030	-0.011	10.069	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	176	SER	0	-0.066	-0.027	10.771	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	177	GLU	-1	-0.880	-0.952	12.589	-0.309	-0.309	0.000	0.000	0.000	0.000
51	A	178	LEU	0	-0.026	-0.012	15.047	0.050	0.050	0.000	0.000	0.000	0.000
52	A	179	PRO	0	-0.008	0.021	13.991	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	180	TYR	0	0.021	-0.022	11.307	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	181	ARG	1	0.807	0.896	13.806	0.150	0.150	0.000	0.000	0.000	0.000
55	A	182	LEU	0	-0.053	-0.023	9.636	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	183	ASP	-1	-0.933	-0.963	14.355	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	184	PHE	0	-0.028	-0.026	11.422	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	185	PHE	0	0.037	0.016	17.282	0.010	0.010	0.000	0.000	0.000	0.000
59	A	186	ASP	-1	-0.989	-0.988	19.252	0.042	0.042	0.000	0.000	0.000	0.000
60	A	187	ASP	-1	-0.868	-0.948	16.122	0.064	0.064	0.000	0.000	0.000	0.000
61	A	188	GLU	-1	-0.926	-0.967	14.889	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	189	ILE	0	-0.059	-0.014	10.026	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	190	ASP	-1	-0.901	-0.955	14.586	-0.109	-0.109	0.000	0.000	0.000	0.000
64	A	191	SER	0	-0.031	-0.036	16.660	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	192	LEU	0	0.003	0.011	10.854	0.009	0.009	0.000	0.000	0.000	0.000
66	A	193	ARG	1	0.950	0.979	14.616	0.139	0.139	0.000	0.000	0.000	0.000
67	A	194	VAL	0	0.066	0.063	15.966	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	195	PHE	0	-0.062	-0.028	15.893	0.036	0.036	0.000	0.000	0.000	0.000
69	A	196	ASP	-1	-0.810	-0.893	19.365	-0.118	-0.118	0.000	0.000	0.000	0.000
70	A	197	VAL	0	0.019	-0.002	19.674	0.009	0.009	0.000	0.000	0.000	0.000
71	A	198	ASP	-1	-0.855	-0.913	22.100	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	199	SER	0	-0.143	-0.083	25.896	0.007	0.007	0.000	0.000	0.000	0.000
73	A	200	GLN	0	-0.005	-0.004	21.498	0.009	0.009	0.000	0.000	0.000	0.000
74	A	201	ARG	1	0.883	0.938	23.712	0.071	0.071	0.000	0.000	0.000	0.000
75	A	202	THR	0	-0.070	-0.065	21.330	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	203	LEU	0	-0.030	0.003	21.068	0.015	0.015	0.000	0.000	0.000	0.000
77	A	204	GLU	-1	-0.899	-0.952	19.632	-0.217	-0.217	0.000	0.000	0.000	0.000
78	A	205	GLU	-1	-0.944	-0.996	17.783	-0.199	-0.199	0.000	0.000	0.000	0.000
79	A	206	VAL	0	-0.018	-0.004	13.439	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	207	GLU	-1	-0.880	-0.956	14.737	-0.280	-0.280	0.000	0.000	0.000	0.000
81	A	208	ALA	0	-0.075	-0.048	9.566	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	209	ILE	0	0.045	0.042	7.274	0.057	0.057	0.000	0.000	0.000	0.000
83	A	210	ASN	0	-0.020	-0.017	5.127	-0.630	-0.564	0.000	-0.024	-0.042	0.000
84	A	211	LEU	0	-0.008	-0.022	2.700	0.476	0.826	0.897	-0.550	-0.698	-0.002
85	A	212	LEU	0	-0.024	-0.003	2.862	-2.469	-1.268	0.371	-0.915	-0.657	-0.009
86	A	213	PRO	-1	-0.942	-0.955	4.113	0.827	0.831	0.000	-0.022	0.017	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:128:ACE )