FMO DATABASE

FMODB ID: 2J8KR

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	OptHSide
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	-531743.438694
FMO2-HF: Nuclear repulsion	487602.870368
FMO2-HF: Total energy	-44140.568325
FMO2-MP2: Total energy	-44270.156392

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.
-2.349	0.817	0	-1.337	-1.828	0.002

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 : 0.005 / 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	E	48	THR	0	-0.007	-0.015	3.170	-1.422	1.406	0.001	-1.311	-1.518	0.002
4	E	49	ASP	-1	-0.845	-0.922	4.030	-1.991	-1.653	-0.001	-0.026	-0.310	0.000
5	E	50	GLU	-1	-0.926	-0.960	6.057	-0.059	-0.059	0.000	0.000	0.000	0.000
6	E	51	GLN	0	-0.013	-0.006	7.760	0.315	0.315	0.000	0.000	0.000	0.000
7	E	52	ALA	0	0.012	0.017	8.536	0.146	0.146	0.000	0.000	0.000	0.000
8	E	53	LEU	0	0.007	0.008	9.758	0.111	0.111	0.000	0.000	0.000	0.000
9	E	54	LEU	0	0.016	0.003	11.907	0.093	0.093	0.000	0.000	0.000	0.000
10	E	55	SER	0	-0.013	-0.017	12.871	0.078	0.078	0.000	0.000	0.000	0.000
11	E	56	SER	0	-0.057	-0.027	14.478	0.037	0.037	0.000	0.000	0.000	0.000
12	E	57	ILE	0	-0.009	-0.002	15.745	0.031	0.031	0.000	0.000	0.000	0.000
13	E	58	LEU	0	0.011	0.016	17.383	0.027	0.027	0.000	0.000	0.000	0.000
14	E	59	ALA	0	0.004	0.007	18.976	0.017	0.017	0.000	0.000	0.000	0.000
15	E	60	LYS	1	0.944	0.965	19.723	0.229	0.229	0.000	0.000	0.000	0.000
16	E	61	THR	0	-0.047	-0.042	21.890	0.010	0.010	0.000	0.000	0.000	0.000
17	E	62	ALA	0	-0.015	-0.010	23.550	0.011	0.011	0.000	0.000	0.000	0.000
18	E	63	SER	0	-0.013	0.004	25.069	0.003	0.003	0.000	0.000	0.000	0.000
19	E	64	ASN	0	-0.063	-0.035	25.897	0.004	0.004	0.000	0.000	0.000	0.000
20	E	65	ILE	0	-0.024	-0.003	27.495	0.005	0.005	0.000	0.000	0.000	0.000
21	E	66	ILE	0	-0.005	0.002	30.055	0.001	0.001	0.000	0.000	0.000	0.000
22	E	67	ASP	-1	-0.845	-0.915	33.530	-0.021	-0.021	0.000	0.000	0.000	0.000
23	E	68	VAL	0	-0.048	-0.028	34.999	0.000	0.000	0.000	0.000	0.000	0.000
24	E	69	SER	0	-0.063	-0.032	37.695	0.003	0.003	0.000	0.000	0.000	0.000
25	E	70	ALA	0	-0.021	-0.009	38.749	-0.002	-0.002	0.000	0.000	0.000	0.000
26	E	71	ALA	0	-0.017	-0.018	41.215	0.001	0.001	0.000	0.000	0.000	0.000
27	E	72	ASP	-1	-0.917	-0.938	40.649	-0.011	-0.011	0.000	0.000	0.000	0.000
28	E	73	SER	0	-0.016	-0.023	43.376	-0.001	-0.001	0.000	0.000	0.000	0.000
29	E	74	GLN	0	-0.005	-0.010	42.059	-0.001	-0.001	0.000	0.000	0.000	0.000
30	E	75	GLY	0	0.000	0.010	43.871	0.001	0.001	0.000	0.000	0.000	0.000
31	E	76	MET	0	-0.027	-0.003	46.611	-0.001	-0.001	0.000	0.000	0.000	0.000
32	E	77	GLU	-1	-0.910	-0.976	48.660	-0.011	-0.011	0.000	0.000	0.000	0.000
33	E	78	GLN	0	-0.048	-0.020	41.371	0.001	0.001	0.000	0.000	0.000	0.000
34	E	79	HIS	0	0.083	0.025	39.844	0.000	0.000	0.000	0.000	0.000	0.000
35	E	80	GLU	-1	-0.806	-0.885	38.859	-0.021	-0.021	0.000	0.000	0.000	0.000
36	E	81	TYR	0	-0.027	-0.001	42.230	-0.003	-0.003	0.000	0.000	0.000	0.000
37	E	82	MET	0	0.034	0.012	44.782	-0.002	-0.002	0.000	0.000	0.000	0.000
38	E	83	ASP	-1	-0.844	-0.916	43.283	-0.013	-0.013	0.000	0.000	0.000	0.000
39	E	84	ARG	1	0.812	0.898	36.461	0.027	0.027	0.000	0.000	0.000	0.000
40	E	85	ALA	0	-0.006	-0.011	43.036	-0.002	-0.002	0.000	0.000	0.000	0.000
41	E	86	ARG	1	0.913	0.939	46.346	0.016	0.016	0.000	0.000	0.000	0.000
42	E	87	GLN	0	0.076	0.063	39.979	-0.003	-0.003	0.000	0.000	0.000	0.000
43	E	88	TYR	0	0.003	0.006	39.334	-0.001	-0.001	0.000	0.000	0.000	0.000
44	E	89	SER	0	0.004	0.005	45.353	0.000	0.000	0.000	0.000	0.000	0.000
45	E	90	THR	0	-0.051	-0.037	47.167	0.001	0.001	0.000	0.000	0.000	0.000
46	E	91	ARG	1	0.883	0.911	38.355	0.033	0.033	0.000	0.000	0.000	0.000
47	E	92	LEU	0	0.026	0.036	46.091	-0.001	-0.001	0.000	0.000	0.000	0.000
48	E	93	ALA	0	0.046	0.027	48.245	0.000	0.000	0.000	0.000	0.000	0.000
49	E	94	VAL	0	-0.018	-0.018	46.636	0.000	0.000	0.000	0.000	0.000	0.000
50	E	95	LEU	0	0.041	0.016	44.650	-0.001	-0.001	0.000	0.000	0.000	0.000
51	E	96	SER	0	-0.040	0.004	49.357	0.000	0.000	0.000	0.000	0.000	0.000
52	E	97	SER	0	-0.045	-0.038	52.247	0.000	0.000	0.000	0.000	0.000	0.000
53	E	98	SER	0	-0.049	-0.023	50.846	0.001	0.001	0.000	0.000	0.000	0.000
54	E	99	LEU	0	0.020	0.028	47.903	-0.001	-0.001	0.000	0.000	0.000	0.000
55	E	100	THR	0	-0.002	0.001	50.056	0.001	0.001	0.000	0.000	0.000	0.000
56	E	101	HIS	0	0.012	0.001	52.509	0.002	0.002	0.000	0.000	0.000	0.000
57	E	102	TRP	0	-0.004	-0.007	48.328	0.000	0.000	0.000	0.000	0.000	0.000
58	E	103	LYS	1	0.898	0.942	54.820	0.025	0.025	0.000	0.000	0.000	0.000
59	E	104	LYS	1	0.934	0.970	57.394	0.023	0.023	0.000	0.000	0.000	0.000
60	E	105	LEU	0	0.022	0.021	59.592	-0.001	-0.001	0.000	0.000	0.000	0.000
61	E	106	PRO	0	0.011	-0.001	58.790	0.000	0.000	0.000	0.000	0.000	0.000
62	E	107	PRO	0	-0.018	-0.002	61.638	0.001	0.001	0.000	0.000	0.000	0.000
63	E	108	LEU	0	0.040	0.018	64.287	-0.001	-0.001	0.000	0.000	0.000	0.000
64	E	109	PRO	0	-0.022	-0.018	63.155	0.000	0.000	0.000	0.000	0.000	0.000
65	E	110	SER	0	0.025	0.013	65.808	0.001	0.001	0.000	0.000	0.000	0.000
66	E	111	LEU	0	0.001	0.000	67.067	-0.001	-0.001	0.000	0.000	0.000	0.000
67	E	112	THR	0	0.022	0.011	69.471	0.000	0.000	0.000	0.000	0.000	0.000
68	E	113	SER	0	0.010	0.017	72.344	0.000	0.000	0.000	0.000	0.000	0.000
69	E	114	GLN	0	-0.025	-0.013	74.632	0.001	0.001	0.000	0.000	0.000	0.000
70	E	115	PRO	0	0.044	0.019	76.804	0.000	0.000	0.000	0.000	0.000	0.000
71	E	116	HIS	0	0.044	0.007	77.973	0.000	0.000	0.000	0.000	0.000	0.000
72	E	117	GLN	0	-0.001	-0.012	79.796	0.000	0.000	0.000	0.000	0.000	0.000
73	E	118	VAL	0	-0.001	0.002	74.849	0.000	0.000	0.000	0.000	0.000	0.000
74	E	119	LEU	0	-0.040	-0.014	77.715	0.000	0.000	0.000	0.000	0.000	0.000
75	E	120	ALA	0	-0.030	-0.005	79.976	0.000	0.000	0.000	0.000	0.000	0.000
76	E	121	SER	0	-0.088	-0.037	78.597	0.000	0.000	0.000	0.000	0.000	0.000
77	E	122	GLU	-1	-0.904	-0.954	80.785	-0.018	-0.018	0.000	0.000	0.000	0.000
78	E	123	PRO	0	-0.030	-0.005	79.629	-0.001	-0.001	0.000	0.000	0.000	0.000
79	E	124	ILE	0	-0.004	-0.002	74.271	0.000	0.000	0.000	0.000	0.000	0.000
80	E	125	PRO	0	0.040	0.020	77.448	0.001	0.001	0.000	0.000	0.000	0.000
81	E	126	PHE	0	0.037	0.006	79.079	0.000	0.000	0.000	0.000	0.000	0.000
82	E	127	SER	0	-0.014	-0.015	79.123	0.000	0.000	0.000	0.000	0.000	0.000
83	E	128	ASP	-1	-0.828	-0.920	75.023	-0.023	-0.023	0.000	0.000	0.000	0.000
84	E	129	LEU	0	0.017	0.010	75.121	-0.001	-0.001	0.000	0.000	0.000	0.000
85	E	130	GLN	0	-0.003	0.016	76.397	0.000	0.000	0.000	0.000	0.000	0.000
86	E	131	GLN	0	0.003	0.004	71.841	0.000	0.000	0.000	0.000	0.000	0.000
87	E	132	VAL	0	0.041	0.012	70.352	0.000	0.000	0.000	0.000	0.000	0.000
88	E	133	SER	0	-0.024	-0.023	72.200	0.000	0.000	0.000	0.000	0.000	0.000
89	E	134	ARG	1	0.884	0.935	74.463	0.020	0.020	0.000	0.000	0.000	0.000
90	E	135	ILE	0	0.010	0.016	68.269	0.000	0.000	0.000	0.000	0.000	0.000
91	E	136	ALA	0	0.016	0.013	69.062	-0.001	-0.001	0.000	0.000	0.000	0.000
92	E	137	ALA	0	0.019	0.011	69.845	0.000	0.000	0.000	0.000	0.000	0.000
93	E	138	TYR	0	-0.041	-0.019	67.838	0.000	0.000	0.000	0.000	0.000	0.000
94	E	139	ALA	0	0.009	0.000	65.709	0.000	0.000	0.000	0.000	0.000	0.000
95	E	140	TYR	0	-0.002	-0.007	66.634	0.000	0.000	0.000	0.000	0.000	0.000
96	E	141	SER	0	-0.023	-0.023	68.496	0.000	0.000	0.000	0.000	0.000	0.000
97	E	142	ALA	0	-0.019	-0.007	65.224	0.000	0.000	0.000	0.000	0.000	0.000
98	E	143	LEU	0	-0.012	-0.011	62.994	-0.001	-0.001	0.000	0.000	0.000	0.000
99	E	144	SER	0	-0.022	0.003	64.875	0.000	0.000	0.000	0.000	0.000	0.000
100	E	145	GLN	0	0.002	0.001	64.141	0.001	0.001	0.000	0.000	0.000	0.000
101	E	146	ILE	0	-0.040	-0.001	59.483	-0.001	-0.001	0.000	0.000	0.000	0.000
102	E	147	ARG	1	0.825	0.903	62.066	0.025	0.025	0.000	0.000	0.000	0.000
103	E	148	VAL	0	0.008	0.001	59.156	-0.001	-0.001	0.000	0.000	0.000	0.000
104	E	149	ASP	-1	-0.878	-0.929	61.646	-0.024	-0.024	0.000	0.000	0.000	0.000
105	E	150	ALA	0	-0.010	-0.010	62.577	0.000	0.000	0.000	0.000	0.000	0.000
106	E	151	LYS	1	0.916	0.957	60.128	0.027	0.027	0.000	0.000	0.000	0.000
107	E	152	GLU	-1	-0.911	-0.957	61.892	-0.021	-0.021	0.000	0.000	0.000	0.000
108	E	153	GLU	-1	-0.974	-0.980	62.930	-0.017	-0.017	0.000	0.000	0.000	0.000
109	E	154	LEU	0	-0.019	-0.009	58.802	0.000	0.000	0.000	0.000	0.000	0.000
110	E	155	VAL	0	-0.034	-0.018	61.690	0.000	0.000	0.000	0.000	0.000	0.000
111	E	156	VAL	0	0.055	0.021	63.772	0.000	0.000	0.000	0.000	0.000	0.000
112	E	157	GLN	0	-0.043	-0.012	65.132	0.000	0.000	0.000	0.000	0.000	0.000
113	E	158	PHE	0	0.005	0.003	62.056	0.000	0.000	0.000	0.000	0.000	0.000
114	E	159	GLY	0	0.004	-0.002	66.933	0.001	0.001	0.000	0.000	0.000	0.000
115	E	160	ILE	0	-0.010	0.003	70.011	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)