FMO DATABASE

FMODB ID: VQG61

Calculation Name: 2J9W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J9W

Chain ID: A

ChEMBL ID:

UniProt ID: Q7T0W4

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-821040.268575
FMO2-HF: Nuclear repulsion	777614.623504
FMO2-HF: Total energy	-43425.645071
FMO2-MP2: Total energy	-43546.552319

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:120:HIS)

Summations of interaction energy for fragment #1(A:120: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.
-3.88	1.321	0.737	-2.328	-3.61	0.017

Interaction energy analysis for fragmet #1(A:120:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.021

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	122	MET	0	0.035	0.037	2.999	-2.520	2.609	0.738	-2.308	-3.559	0.017
4	A	123	GLY	0	0.041	0.022	4.977	-1.931	-1.859	-0.001	-0.020	-0.051	0.000
5	A	124	ASN	0	0.012	-0.014	8.702	0.099	0.099	0.000	0.000	0.000	0.000
6	A	125	LEU	0	0.047	0.039	11.097	0.003	0.003	0.000	0.000	0.000	0.000
7	A	126	ASN	0	0.042	-0.004	7.305	-0.478	-0.478	0.000	0.000	0.000	0.000
8	A	127	ARG	1	0.841	0.927	6.386	1.138	1.138	0.000	0.000	0.000	0.000
9	A	128	CYS	0	0.035	0.029	9.274	-0.099	-0.099	0.000	0.000	0.000	0.000
10	A	129	ILE	0	0.021	0.008	11.973	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	130	ALA	0	-0.020	-0.004	9.607	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	131	ASP	-1	-0.822	-0.882	11.659	-0.209	-0.209	0.000	0.000	0.000	0.000
13	A	132	ILE	0	-0.007	-0.007	13.867	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	133	VAL	0	-0.017	-0.006	15.023	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	134	SER	0	-0.037	-0.031	14.259	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	135	LEU	0	0.026	0.007	16.512	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	136	PHE	0	0.030	-0.002	19.035	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	137	ILE	0	-0.036	-0.006	18.363	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	138	THR	0	0.012	0.011	19.949	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	139	VAL	0	-0.010	0.000	21.939	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	140	MET	0	-0.022	-0.006	24.065	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	141	ASP	-1	-0.842	-0.928	23.768	0.109	0.109	0.000	0.000	0.000	0.000
23	A	142	LYS	1	0.795	0.875	24.446	0.068	0.068	0.000	0.000	0.000	0.000
24	A	143	LEU	0	0.010	0.003	27.609	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	144	ARG	1	0.781	0.883	25.723	-0.123	-0.123	0.000	0.000	0.000	0.000
26	A	145	LEU	0	-0.070	-0.030	27.249	0.002	0.002	0.000	0.000	0.000	0.000
27	A	146	GLU	-1	-0.879	-0.924	31.259	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	147	ILE	0	-0.033	0.011	28.516	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	148	ARG	1	0.743	0.828	32.293	0.006	0.006	0.000	0.000	0.000	0.000
30	A	149	ALA	0	0.018	0.024	34.088	0.005	0.005	0.000	0.000	0.000	0.000
31	A	150	MET	0	-0.037	-0.004	32.618	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	151	ASP	-1	-0.876	-0.971	31.127	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	152	GLU	-1	-0.863	-0.928	29.356	-0.069	-0.069	0.000	0.000	0.000	0.000
34	A	153	ILE	0	-0.025	-0.006	27.917	0.002	0.002	0.000	0.000	0.000	0.000
35	A	154	GLN	0	-0.022	-0.010	27.134	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	155	PRO	0	0.028	0.007	24.916	0.001	0.001	0.000	0.000	0.000	0.000
37	A	156	ASP	-1	-0.833	-0.898	22.124	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	157	LEU	0	0.028	0.015	22.241	0.017	0.017	0.000	0.000	0.000	0.000
39	A	158	ARG	1	0.824	0.900	24.267	0.117	0.117	0.000	0.000	0.000	0.000
40	A	159	GLU	-1	-0.804	-0.904	18.070	-0.207	-0.207	0.000	0.000	0.000	0.000
41	A	160	LEU	0	-0.022	0.002	19.592	0.016	0.016	0.000	0.000	0.000	0.000
42	A	161	MET	0	-0.001	0.002	20.753	0.038	0.038	0.000	0.000	0.000	0.000
43	A	162	GLU	-1	-0.797	-0.879	20.863	-0.058	-0.058	0.000	0.000	0.000	0.000
44	A	163	THR	0	-0.073	-0.050	14.954	0.022	0.022	0.000	0.000	0.000	0.000
45	A	164	MET	0	0.002	-0.003	17.604	0.064	0.064	0.000	0.000	0.000	0.000
46	A	165	ASN	0	-0.052	-0.027	19.995	0.047	0.047	0.000	0.000	0.000	0.000
47	A	166	ARG	1	0.767	0.883	15.051	0.167	0.167	0.000	0.000	0.000	0.000
48	A	167	MET	0	-0.037	0.000	16.317	0.039	0.039	0.000	0.000	0.000	0.000
49	A	168	SER	0	-0.014	-0.018	17.537	0.003	0.003	0.000	0.000	0.000	0.000
50	A	169	HIS	0	-0.022	-0.012	16.574	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	170	LEU	0	-0.009	0.018	19.795	0.018	0.018	0.000	0.000	0.000	0.000
52	A	171	PRO	0	0.024	0.015	22.066	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	172	PRO	0	-0.007	-0.004	25.858	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	173	ASP	-1	-0.897	-0.963	27.929	0.124	0.124	0.000	0.000	0.000	0.000
55	A	174	PHE	0	-0.033	-0.007	22.876	0.003	0.003	0.000	0.000	0.000	0.000
56	A	175	GLU	-1	-0.733	-0.856	27.339	0.153	0.153	0.000	0.000	0.000	0.000
57	A	176	GLY	0	0.045	0.012	24.987	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	177	ARG	1	0.843	0.905	22.584	-0.122	-0.122	0.000	0.000	0.000	0.000
59	A	178	GLU	-1	-0.891	-0.939	26.161	0.068	0.068	0.000	0.000	0.000	0.000
60	A	179	LYS	1	0.867	0.925	29.109	-0.127	-0.127	0.000	0.000	0.000	0.000
61	A	180	VAL	0	0.024	0.011	24.519	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	181	SER	0	-0.005	-0.014	27.769	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	182	GLN	0	-0.024	-0.008	29.772	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	183	TRP	0	-0.006	-0.026	30.336	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	184	LEU	0	-0.010	-0.001	26.431	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	185	GLN	0	-0.037	-0.005	30.874	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	186	LYS	1	0.909	0.987	34.267	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	187	LEU	0	0.033	0.012	30.507	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	188	SER	0	-0.093	-0.059	33.996	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	189	SER	0	-0.107	-0.065	35.405	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	190	MET	0	-0.046	-0.013	36.993	0.006	0.006	0.000	0.000	0.000	0.000
72	A	191	SER	0	-0.027	-0.033	37.514	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	192	ALA	0	-0.057	-0.033	35.008	0.003	0.003	0.000	0.000	0.000	0.000
74	A	193	SER	0	0.037	0.000	35.521	0.000	0.000	0.000	0.000	0.000	0.000
75	A	194	ASP	-1	-0.843	-0.883	37.989	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	195	GLU	-1	-0.907	-0.966	37.070	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	196	LEU	0	-0.075	-0.024	33.079	0.005	0.005	0.000	0.000	0.000	0.000
78	A	197	ASP	-1	-0.768	-0.867	37.443	0.014	0.014	0.000	0.000	0.000	0.000
79	A	198	ASP	-1	-0.787	-0.895	38.655	0.019	0.019	0.000	0.000	0.000	0.000
80	A	199	SER	0	-0.056	-0.025	38.786	0.009	0.009	0.000	0.000	0.000	0.000
81	A	200	GLN	0	-0.062	-0.061	37.208	0.004	0.004	0.000	0.000	0.000	0.000
82	A	201	VAL	0	0.054	0.032	33.630	0.005	0.005	0.000	0.000	0.000	0.000
83	A	202	ARG	1	0.941	0.969	34.033	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	203	GLN	0	-0.067	-0.040	35.067	0.009	0.009	0.000	0.000	0.000	0.000
85	A	204	MET	0	0.034	0.024	28.849	0.006	0.006	0.000	0.000	0.000	0.000
86	A	205	LEU	0	-0.012	0.000	29.399	0.011	0.011	0.000	0.000	0.000	0.000
87	A	206	PHE	0	-0.028	-0.004	30.304	0.017	0.017	0.000	0.000	0.000	0.000
88	A	207	ASP	-1	-0.815	-0.896	31.363	0.088	0.088	0.000	0.000	0.000	0.000
89	A	208	LEU	0	-0.002	-0.010	25.529	0.014	0.014	0.000	0.000	0.000	0.000
90	A	209	GLU	-1	-0.880	-0.949	26.348	0.177	0.177	0.000	0.000	0.000	0.000
91	A	210	SER	0	-0.068	-0.040	27.545	0.028	0.028	0.000	0.000	0.000	0.000
92	A	211	ALA	0	-0.020	-0.004	25.962	0.020	0.020	0.000	0.000	0.000	0.000
93	A	212	TYR	0	0.032	0.016	19.359	0.016	0.016	0.000	0.000	0.000	0.000
94	A	213	ASN	0	-0.039	-0.039	23.069	0.064	0.064	0.000	0.000	0.000	0.000
95	A	214	ALA	0	-0.038	-0.008	25.376	0.024	0.024	0.000	0.000	0.000	0.000
96	A	215	PHE	0	0.015	0.004	16.407	0.021	0.021	0.000	0.000	0.000	0.000
97	A	216	ASN	0	0.016	-0.006	20.400	0.085	0.085	0.000	0.000	0.000	0.000
98	A	217	ARG	1	0.869	0.939	21.887	-0.189	-0.189	0.000	0.000	0.000	0.000
99	A	218	PHE	0	-0.003	0.003	18.593	0.013	0.013	0.000	0.000	0.000	0.000
100	A	219	LEU	0	-0.042	-0.020	16.152	0.033	0.033	0.000	0.000	0.000	0.000
101	A	220	HIS	0	-0.145	-0.063	19.346	0.048	0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:120:HIS)