FMO DATABASE

FMODB ID: R1JR8

Calculation Name: 2J9V-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J9V

Chain ID: A

ChEMBL ID:

UniProt ID: Q02767

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	99
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-770155.758071
FMO2-HF: Nuclear repulsion	730181.473773
FMO2-HF: Total energy	-39974.284297
FMO2-MP2: Total energy	-40092.718854

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:144:HIS )

Summations of interaction energy for fragment #1(A:144:HIS )

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.
-48.182	-40.667	9.025	-7.013	-9.526	-0.071

Interaction energy analysis for fragmet #1(A:144:HIS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.047

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	146	HIS	1	0.843	0.899	2.285	-2.176	2.791	2.602	-2.783	-4.786	-0.012
4	A	147	MET	0	-0.032	-0.008	4.414	2.791	2.921	0.000	-0.014	-0.115	0.000
5	A	148	PHE	0	0.004	0.009	7.210	1.264	1.264	0.000	0.000	0.000	0.000
6	A	149	ASN	0	0.007	-0.002	9.289	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	150	ALA	0	0.090	0.022	10.087	0.019	0.019	0.000	0.000	0.000	0.000
8	A	151	LYS	1	0.939	0.973	11.505	0.906	0.906	0.000	0.000	0.000	0.000
9	A	152	TYR	0	0.020	0.011	14.346	0.134	0.134	0.000	0.000	0.000	0.000
10	A	153	VAL	0	0.064	0.037	10.058	0.154	0.154	0.000	0.000	0.000	0.000
11	A	154	ALA	0	-0.036	0.003	13.225	0.119	0.119	0.000	0.000	0.000	0.000
12	A	155	GLU	-1	-0.918	-0.980	15.146	-0.814	-0.814	0.000	0.000	0.000	0.000
13	A	156	ALA	0	0.013	0.016	15.500	0.091	0.091	0.000	0.000	0.000	0.000
14	A	157	THR	0	-0.030	-0.033	14.094	0.027	0.027	0.000	0.000	0.000	0.000
15	A	158	GLY	0	0.015	0.011	16.634	0.111	0.111	0.000	0.000	0.000	0.000
16	A	159	ASN	0	0.005	-0.009	19.894	0.135	0.135	0.000	0.000	0.000	0.000
17	A	160	PHE	0	0.001	-0.010	16.785	0.075	0.075	0.000	0.000	0.000	0.000
18	A	161	ILE	0	0.005	-0.001	18.413	0.068	0.068	0.000	0.000	0.000	0.000
19	A	162	THR	0	0.007	0.013	22.183	0.087	0.087	0.000	0.000	0.000	0.000
20	A	163	VAL	0	-0.025	-0.008	24.604	0.061	0.061	0.000	0.000	0.000	0.000
21	A	164	MET	0	-0.015	-0.008	20.821	0.047	0.047	0.000	0.000	0.000	0.000
22	A	165	ASP	-1	-0.892	-0.950	26.097	-0.505	-0.505	0.000	0.000	0.000	0.000
23	A	166	ALA	0	-0.032	-0.017	28.083	0.044	0.044	0.000	0.000	0.000	0.000
24	A	167	LEU	0	-0.014	-0.021	28.022	0.034	0.034	0.000	0.000	0.000	0.000
25	A	168	LYS	1	0.909	0.964	26.574	0.534	0.534	0.000	0.000	0.000	0.000
26	A	169	LEU	0	-0.066	-0.021	31.858	0.030	0.030	0.000	0.000	0.000	0.000
27	A	170	ASN	0	-0.059	-0.031	34.241	0.016	0.016	0.000	0.000	0.000	0.000
28	A	171	TYR	0	-0.020	0.004	33.205	0.012	0.012	0.000	0.000	0.000	0.000
29	A	172	ASN	0	0.031	-0.010	34.452	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	173	ALA	0	0.098	0.066	36.709	0.005	0.005	0.000	0.000	0.000	0.000
31	A	174	LYS	1	0.941	0.971	36.429	0.304	0.304	0.000	0.000	0.000	0.000
32	A	175	ASP	-1	-0.946	-0.986	35.923	-0.322	-0.322	0.000	0.000	0.000	0.000
33	A	176	GLN	0	0.058	0.042	34.924	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	177	LEU	0	0.002	-0.012	31.236	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	178	HIS	0	-0.011	0.001	30.920	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	179	PRO	0	-0.025	-0.007	31.044	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	180	LEU	0	0.024	0.009	28.379	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	181	LEU	0	0.023	0.009	26.271	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	182	ALA	0	-0.028	-0.003	26.109	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	183	GLU	-1	-0.891	-0.947	24.433	-0.713	-0.713	0.000	0.000	0.000	0.000
41	A	184	LEU	0	0.019	0.013	20.405	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	185	LEU	0	0.002	0.014	21.564	-0.094	-0.094	0.000	0.000	0.000	0.000
43	A	186	ILE	0	-0.025	-0.018	22.007	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	187	SER	0	-0.061	-0.038	19.772	-0.081	-0.081	0.000	0.000	0.000	0.000
45	A	188	ILE	0	0.043	0.016	17.102	-0.136	-0.136	0.000	0.000	0.000	0.000
46	A	189	ASN	0	-0.021	-0.013	17.103	-0.174	-0.174	0.000	0.000	0.000	0.000
47	A	190	ARG	1	0.857	0.953	18.322	0.890	0.890	0.000	0.000	0.000	0.000
48	A	191	VAL	0	-0.038	-0.016	12.236	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	192	THR	0	0.036	0.035	13.250	-0.086	-0.086	0.000	0.000	0.000	0.000
50	A	193	ARG	1	0.928	0.965	15.308	1.116	1.116	0.000	0.000	0.000	0.000
51	A	194	ASP	-1	-0.886	-0.930	13.873	-1.587	-1.587	0.000	0.000	0.000	0.000
52	A	195	ASP	-1	-0.968	-0.989	17.278	-0.847	-0.847	0.000	0.000	0.000	0.000
53	A	196	PHE	0	-0.024	-0.007	15.598	0.031	0.031	0.000	0.000	0.000	0.000
54	A	197	GLU	-1	-0.876	-0.953	17.589	-0.710	-0.710	0.000	0.000	0.000	0.000
55	A	198	ASN	0	-0.028	-0.037	19.189	0.029	0.029	0.000	0.000	0.000	0.000
56	A	199	ARG	1	0.864	0.932	18.205	1.164	1.164	0.000	0.000	0.000	0.000
57	A	200	SER	0	0.023	-0.001	21.663	0.039	0.039	0.000	0.000	0.000	0.000
58	A	201	LYS	1	1.035	1.019	25.092	0.550	0.550	0.000	0.000	0.000	0.000
59	A	202	LEU	0	0.011	0.011	21.717	0.042	0.042	0.000	0.000	0.000	0.000
60	A	203	ILE	0	0.002	0.008	24.819	0.039	0.039	0.000	0.000	0.000	0.000
61	A	204	ASP	-1	-0.895	-0.954	27.833	-0.451	-0.451	0.000	0.000	0.000	0.000
62	A	205	TRP	0	-0.064	-0.072	28.087	0.061	0.061	0.000	0.000	0.000	0.000
63	A	206	ILE	0	0.013	0.019	26.965	0.035	0.035	0.000	0.000	0.000	0.000
64	A	207	VAL	0	-0.070	-0.030	31.060	0.038	0.038	0.000	0.000	0.000	0.000
65	A	208	ARG	1	0.895	0.944	33.697	0.368	0.368	0.000	0.000	0.000	0.000
66	A	209	ILE	0	0.053	0.020	31.743	0.025	0.025	0.000	0.000	0.000	0.000
67	A	210	ASN	0	-0.030	-0.017	35.039	0.019	0.019	0.000	0.000	0.000	0.000
68	A	211	LYS	1	0.875	0.926	36.732	0.341	0.341	0.000	0.000	0.000	0.000
69	A	212	LEU	0	-0.011	0.018	37.697	0.015	0.015	0.000	0.000	0.000	0.000
70	A	213	SER	0	-0.027	-0.002	40.946	0.003	0.003	0.000	0.000	0.000	0.000
71	A	214	ILE	0	0.001	-0.019	43.123	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	215	GLY	0	-0.015	-0.004	43.494	0.011	0.011	0.000	0.000	0.000	0.000
73	A	216	ASP	-1	-0.908	-0.948	42.741	-0.250	-0.250	0.000	0.000	0.000	0.000
74	A	217	THR	0	-0.040	-0.015	40.125	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	218	LEU	0	-0.061	-0.031	33.828	0.001	0.001	0.000	0.000	0.000	0.000
76	A	219	THR	0	-0.028	-0.006	38.223	0.010	0.010	0.000	0.000	0.000	0.000
77	A	220	GLU	-1	-0.826	-0.940	37.477	-0.276	-0.276	0.000	0.000	0.000	0.000
78	A	221	THR	0	-0.062	-0.050	36.434	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	222	GLN	0	0.061	0.035	35.044	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	223	ILE	0	0.017	0.026	32.748	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	224	ARG	1	0.941	0.967	31.513	0.281	0.281	0.000	0.000	0.000	0.000
82	A	225	GLU	-1	-0.959	-0.974	30.384	-0.375	-0.375	0.000	0.000	0.000	0.000
83	A	226	LEU	0	0.017	0.018	27.833	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	227	LEU	0	-0.011	-0.014	26.435	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	228	PHE	0	-0.006	0.006	25.598	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	229	ASP	-1	-0.811	-0.901	24.672	-0.589	-0.589	0.000	0.000	0.000	0.000
87	A	230	LEU	0	-0.037	-0.017	22.965	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	231	GLU	-1	-0.932	-0.971	21.008	-0.719	-0.719	0.000	0.000	0.000	0.000
89	A	232	LEU	0	-0.035	-0.007	19.572	-0.116	-0.116	0.000	0.000	0.000	0.000
90	A	233	ALA	0	0.000	-0.001	18.877	-0.108	-0.108	0.000	0.000	0.000	0.000
91	A	234	TYR	0	-0.025	-0.002	13.968	-0.159	-0.159	0.000	0.000	0.000	0.000
92	A	235	LYS	1	0.944	0.952	15.133	0.609	0.609	0.000	0.000	0.000	0.000
93	A	236	SER	0	0.009	0.010	14.049	-0.149	-0.149	0.000	0.000	0.000	0.000
94	A	237	PHE	0	-0.004	0.004	13.145	-0.210	-0.210	0.000	0.000	0.000	0.000
95	A	238	TYR	0	-0.022	-0.017	9.724	-0.467	-0.467	0.000	0.000	0.000	0.000
96	A	239	ALA	0	-0.023	-0.013	9.281	-0.632	-0.632	0.000	0.000	0.000	0.000
97	A	240	LEU	0	-0.040	-0.024	9.169	-0.171	-0.171	0.000	0.000	0.000	0.000
98	A	241	LEU	0	-0.094	-0.028	6.812	-0.446	-0.446	0.000	0.000	0.000	0.000
99	A	242	ASP	-2	-1.648	-1.790	1.999	-46.766	-44.348	6.423	-4.216	-4.625	-0.059

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Interactive mode: IFIE and PIEDA for fragment #1(A:144:HIS )