FMO DATABASE

FMODB ID: 725JK

Calculation Name: 6EHR-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6EHR

Chain ID: E

ChEMBL ID:

UniProt ID: Q6IAA8

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	115
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-531875.885009
FMO2-HF: Nuclear repulsion	487735.844481
FMO2-HF: Total energy	-44140.040528
FMO2-MP2: Total energy	-44269.650448

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(E:46:ALA)

Summations of interaction energy for fragment #1(E:46:ALA)

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.
-2.844	0.302	0.005	-1.343	-1.808	0.003

Interaction energy analysis for fragmet #1(E:46:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.006

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	E	48	THR	0	-0.004	-0.017	3.084	-1.407	1.419	0.006	-1.321	-1.511	0.003
4	E	49	ASP	-1	-0.839	-0.916	3.941	-2.075	-1.755	-0.001	-0.022	-0.297	0.000
5	E	50	GLU	-1	-0.934	-0.965	5.957	-0.513	-0.513	0.000	0.000	0.000	0.000
6	E	51	GLN	0	0.006	0.002	7.761	0.285	0.285	0.000	0.000	0.000	0.000
7	E	52	ALA	0	0.010	0.046	8.436	0.159	0.159	0.000	0.000	0.000	0.000
8	E	53	LEU	0	0.019	0.013	9.869	0.120	0.120	0.000	0.000	0.000	0.000
9	E	54	LEU	0	0.016	0.011	11.804	0.104	0.104	0.000	0.000	0.000	0.000
10	E	55	SER	0	-0.027	-0.052	12.575	0.084	0.084	0.000	0.000	0.000	0.000
11	E	56	SER	0	-0.052	-0.033	14.371	0.033	0.033	0.000	0.000	0.000	0.000
12	E	57	ILE	0	-0.013	-0.003	15.682	0.035	0.035	0.000	0.000	0.000	0.000
13	E	58	LEU	0	0.010	0.023	17.430	0.030	0.030	0.000	0.000	0.000	0.000
14	E	59	ALA	0	0.015	0.017	18.876	0.018	0.018	0.000	0.000	0.000	0.000
15	E	60	LYS	1	0.945	0.957	19.987	0.241	0.241	0.000	0.000	0.000	0.000
16	E	61	THR	0	-0.053	-0.057	21.709	0.010	0.010	0.000	0.000	0.000	0.000
17	E	62	ALA	0	-0.006	-0.004	23.449	0.012	0.012	0.000	0.000	0.000	0.000
18	E	63	SER	0	-0.061	-0.014	24.661	0.006	0.006	0.000	0.000	0.000	0.000
19	E	64	ASN	0	-0.030	-0.018	25.321	0.007	0.007	0.000	0.000	0.000	0.000
20	E	65	ILE	0	-0.033	-0.009	27.688	0.006	0.006	0.000	0.000	0.000	0.000
21	E	66	ILE	0	-0.006	0.002	29.953	0.001	0.001	0.000	0.000	0.000	0.000
22	E	67	ASP	-1	-0.877	-0.940	33.429	-0.025	-0.025	0.000	0.000	0.000	0.000
23	E	68	VAL	0	-0.048	-0.027	34.898	0.000	0.000	0.000	0.000	0.000	0.000
24	E	69	SER	0	-0.044	-0.015	37.717	0.003	0.003	0.000	0.000	0.000	0.000
25	E	70	ALA	0	-0.003	0.001	38.652	-0.002	-0.002	0.000	0.000	0.000	0.000
26	E	71	ALA	0	-0.018	-0.015	41.119	0.001	0.001	0.000	0.000	0.000	0.000
27	E	72	ASP	-1	-0.916	-0.940	40.377	-0.013	-0.013	0.000	0.000	0.000	0.000
28	E	73	SER	0	-0.033	-0.037	43.282	-0.001	-0.001	0.000	0.000	0.000	0.000
29	E	74	GLN	0	-0.024	-0.010	41.785	-0.001	-0.001	0.000	0.000	0.000	0.000
30	E	75	GLY	0	-0.016	-0.005	43.790	0.001	0.001	0.000	0.000	0.000	0.000
31	E	76	MET	0	-0.041	-0.009	46.532	-0.001	-0.001	0.000	0.000	0.000	0.000
32	E	77	GLU	-1	-0.913	-0.986	48.560	-0.011	-0.011	0.000	0.000	0.000	0.000
33	E	78	GLN	0	-0.020	0.005	41.486	0.000	0.000	0.000	0.000	0.000	0.000
34	E	79	HIS	0	0.072	0.015	39.889	-0.001	-0.001	0.000	0.000	0.000	0.000
35	E	80	GLU	-1	-0.872	-0.931	38.707	-0.017	-0.017	0.000	0.000	0.000	0.000
36	E	81	TYR	0	-0.033	-0.003	42.166	-0.003	-0.003	0.000	0.000	0.000	0.000
37	E	82	MET	0	0.022	0.002	44.714	-0.002	-0.002	0.000	0.000	0.000	0.000
38	E	83	ASP	-1	-0.817	-0.899	43.131	-0.013	-0.013	0.000	0.000	0.000	0.000
39	E	84	ARG	1	0.954	0.982	36.280	0.030	0.030	0.000	0.000	0.000	0.000
40	E	85	ALA	0	-0.039	-0.030	42.975	-0.002	-0.002	0.000	0.000	0.000	0.000
41	E	86	ARG	1	0.916	0.942	46.283	0.016	0.016	0.000	0.000	0.000	0.000
42	E	87	GLN	0	0.037	0.035	40.132	-0.002	-0.002	0.000	0.000	0.000	0.000
43	E	88	TYR	0	-0.010	0.001	39.218	-0.001	-0.001	0.000	0.000	0.000	0.000
44	E	89	SER	0	0.005	0.005	45.297	0.000	0.000	0.000	0.000	0.000	0.000
45	E	90	THR	0	-0.046	-0.029	47.166	0.001	0.001	0.000	0.000	0.000	0.000
46	E	91	ARG	1	0.923	0.938	38.186	0.034	0.034	0.000	0.000	0.000	0.000
47	E	92	LEU	0	0.030	0.037	46.045	-0.001	-0.001	0.000	0.000	0.000	0.000
48	E	93	ALA	0	0.048	0.027	48.195	0.000	0.000	0.000	0.000	0.000	0.000
49	E	94	VAL	0	-0.028	-0.022	46.457	0.000	0.000	0.000	0.000	0.000	0.000
50	E	95	LEU	0	0.026	0.007	44.696	-0.001	-0.001	0.000	0.000	0.000	0.000
51	E	96	SER	0	-0.052	-0.007	49.315	-0.001	-0.001	0.000	0.000	0.000	0.000
52	E	97	SER	0	-0.068	-0.053	52.200	0.000	0.000	0.000	0.000	0.000	0.000
53	E	98	SER	0	-0.064	-0.031	50.780	0.001	0.001	0.000	0.000	0.000	0.000
54	E	99	LEU	0	0.028	0.027	47.748	-0.002	-0.002	0.000	0.000	0.000	0.000
55	E	100	THR	0	-0.008	0.000	50.014	0.001	0.001	0.000	0.000	0.000	0.000
56	E	101	HIS	0	0.006	0.000	52.802	0.002	0.002	0.000	0.000	0.000	0.000
57	E	102	TRP	0	0.003	0.000	48.450	0.000	0.000	0.000	0.000	0.000	0.000
58	E	103	LYS	1	0.966	0.984	54.769	0.026	0.026	0.000	0.000	0.000	0.000
59	E	104	LYS	1	0.932	0.967	57.344	0.024	0.024	0.000	0.000	0.000	0.000
60	E	105	LEU	0	0.017	0.018	59.540	-0.001	-0.001	0.000	0.000	0.000	0.000
61	E	106	PRO	0	0.008	-0.001	58.757	0.001	0.001	0.000	0.000	0.000	0.000
62	E	107	PRO	0	-0.010	0.001	61.586	0.001	0.001	0.000	0.000	0.000	0.000
63	E	108	LEU	0	0.043	0.016	64.232	-0.001	-0.001	0.000	0.000	0.000	0.000
64	E	109	PRO	0	-0.026	-0.016	63.165	0.000	0.000	0.000	0.000	0.000	0.000
65	E	110	SER	0	0.007	0.003	65.756	0.001	0.001	0.000	0.000	0.000	0.000
66	E	111	LEU	0	0.021	0.005	67.310	-0.001	-0.001	0.000	0.000	0.000	0.000
67	E	112	THR	0	0.029	0.016	69.419	0.000	0.000	0.000	0.000	0.000	0.000
68	E	113	SER	0	0.010	0.018	72.296	0.000	0.000	0.000	0.000	0.000	0.000
69	E	114	GLN	0	-0.026	-0.015	74.587	0.001	0.001	0.000	0.000	0.000	0.000
70	E	115	PRO	0	0.044	0.023	76.805	0.000	0.000	0.000	0.000	0.000	0.000
71	E	116	HIS	0	0.041	0.002	77.922	0.000	0.000	0.000	0.000	0.000	0.000
72	E	117	GLN	0	-0.005	-0.014	79.730	0.000	0.000	0.000	0.000	0.000	0.000
73	E	118	VAL	0	-0.009	0.002	74.847	0.000	0.000	0.000	0.000	0.000	0.000
74	E	119	LEU	0	-0.037	-0.010	77.572	0.000	0.000	0.000	0.000	0.000	0.000
75	E	120	ALA	0	-0.028	-0.001	79.920	0.000	0.000	0.000	0.000	0.000	0.000
76	E	121	SER	0	-0.087	-0.041	78.634	0.000	0.000	0.000	0.000	0.000	0.000
77	E	122	GLU	-1	-0.909	-0.958	80.767	-0.019	-0.019	0.000	0.000	0.000	0.000
78	E	123	PRO	0	-0.034	-0.004	79.571	-0.001	-0.001	0.000	0.000	0.000	0.000
79	E	124	ILE	0	0.003	0.001	74.289	0.000	0.000	0.000	0.000	0.000	0.000
80	E	125	PRO	0	0.055	0.023	77.363	0.001	0.001	0.000	0.000	0.000	0.000
81	E	126	PHE	0	0.051	0.012	79.013	0.000	0.000	0.000	0.000	0.000	0.000
82	E	127	SER	0	-0.022	-0.024	79.009	0.000	0.000	0.000	0.000	0.000	0.000
83	E	128	ASP	-1	-0.839	-0.914	74.977	-0.025	-0.025	0.000	0.000	0.000	0.000
84	E	129	LEU	0	0.005	0.001	75.052	-0.001	-0.001	0.000	0.000	0.000	0.000
85	E	130	GLN	0	-0.040	-0.010	76.325	0.000	0.000	0.000	0.000	0.000	0.000
86	E	131	GLN	0	0.009	0.008	72.282	0.000	0.000	0.000	0.000	0.000	0.000
87	E	132	VAL	0	0.043	0.012	70.426	-0.001	-0.001	0.000	0.000	0.000	0.000
88	E	133	SER	0	-0.026	-0.026	72.126	0.000	0.000	0.000	0.000	0.000	0.000
89	E	134	ARG	1	0.924	0.962	74.386	0.022	0.022	0.000	0.000	0.000	0.000
90	E	135	ILE	0	0.004	0.016	68.188	0.000	0.000	0.000	0.000	0.000	0.000
91	E	136	ALA	0	0.016	0.013	68.984	-0.001	-0.001	0.000	0.000	0.000	0.000
92	E	137	ALA	0	0.019	0.011	69.765	0.000	0.000	0.000	0.000	0.000	0.000
93	E	138	TYR	0	-0.042	-0.017	68.018	0.000	0.000	0.000	0.000	0.000	0.000
94	E	139	ALA	0	0.011	0.002	65.591	0.000	0.000	0.000	0.000	0.000	0.000
95	E	140	TYR	0	-0.004	-0.007	66.552	0.000	0.000	0.000	0.000	0.000	0.000
96	E	141	SER	0	-0.029	-0.032	68.411	0.000	0.000	0.000	0.000	0.000	0.000
97	E	142	ALA	0	-0.013	-0.003	65.133	0.000	0.000	0.000	0.000	0.000	0.000
98	E	143	LEU	0	-0.008	-0.009	62.862	-0.001	-0.001	0.000	0.000	0.000	0.000
99	E	144	SER	0	-0.017	0.007	64.786	0.000	0.000	0.000	0.000	0.000	0.000
100	E	145	GLN	0	-0.013	-0.015	64.097	0.001	0.001	0.000	0.000	0.000	0.000
101	E	146	ILE	0	-0.027	0.005	59.409	-0.001	-0.001	0.000	0.000	0.000	0.000
102	E	147	ARG	1	0.909	0.953	61.976	0.027	0.027	0.000	0.000	0.000	0.000
103	E	148	VAL	0	0.001	0.001	59.162	-0.001	-0.001	0.000	0.000	0.000	0.000
104	E	149	ASP	-1	-0.950	-0.965	61.573	-0.028	-0.028	0.000	0.000	0.000	0.000
105	E	150	ALA	0	-0.026	-0.020	62.503	-0.001	-0.001	0.000	0.000	0.000	0.000
106	E	151	LYS	1	0.921	0.962	60.208	0.030	0.030	0.000	0.000	0.000	0.000
107	E	152	GLU	-1	-0.914	-0.963	61.690	-0.024	-0.024	0.000	0.000	0.000	0.000
108	E	153	GLU	-1	-0.976	-0.981	62.854	-0.019	-0.019	0.000	0.000	0.000	0.000
109	E	154	LEU	0	-0.020	-0.010	58.816	0.000	0.000	0.000	0.000	0.000	0.000
110	E	155	VAL	0	-0.035	-0.019	61.612	0.000	0.000	0.000	0.000	0.000	0.000
111	E	156	VAL	0	0.066	0.029	63.694	0.000	0.000	0.000	0.000	0.000	0.000
112	E	157	GLN	0	-0.047	-0.015	65.055	0.000	0.000	0.000	0.000	0.000	0.000
113	E	158	PHE	0	0.005	0.003	61.729	0.000	0.000	0.000	0.000	0.000	0.000
114	E	159	GLY	0	0.004	-0.002	66.896	0.001	0.001	0.000	0.000	0.000	0.000
115	E	160	ILE	0	-0.013	0.001	69.972	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:46:ALA)