FMO DATABASE

FMODB ID: V54N1

Calculation Name: 4WJ7-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WJ7

Chain ID: D

ChEMBL ID:

UniProt ID: Q9BSQ5

Base Structure: X-ray

Registration Date: 2023-09-20

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1011066.875977
FMO2-HF: Nuclear repulsion	963612.204113
FMO2-HF: Total energy	-47454.671864
FMO2-MP2: Total energy	-47593.270466

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(D:63:ILE)

Summations of interaction energy for fragment #1(D:63:ILE)

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.
-10.509	-2.217	4.73	-5.394	-7.628	-0.028

Interaction energy analysis for fragmet #1(D:63:ILE)

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 : 0.017

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	D	65	LYS	1	0.797	0.888	3.062	-2.183	1.867	0.143	-2.253	-1.940	-0.004
4	D	66	GLU	-1	-0.818	-0.877	5.386	-0.565	-0.515	-0.001	-0.002	-0.046	0.000
5	D	67	VAL	0	-0.023	-0.018	9.199	0.038	0.038	0.000	0.000	0.000	0.000
6	D	68	LYS	1	0.824	0.894	11.382	0.456	0.456	0.000	0.000	0.000	0.000
7	D	69	TYR	0	-0.001	0.002	14.309	0.008	0.008	0.000	0.000	0.000	0.000
8	D	70	LEU	0	-0.012	-0.017	15.853	0.047	0.047	0.000	0.000	0.000	0.000
9	D	71	GLY	0	0.044	0.007	18.381	0.039	0.039	0.000	0.000	0.000	0.000
10	D	72	GLN	0	-0.011	0.000	18.361	-0.054	-0.054	0.000	0.000	0.000	0.000
11	D	73	LEU	0	-0.005	0.009	19.970	0.028	0.028	0.000	0.000	0.000	0.000
12	D	74	THR	0	0.064	0.004	22.143	-0.015	-0.015	0.000	0.000	0.000	0.000
13	D	75	SER	0	-0.038	-0.029	24.619	0.010	0.010	0.000	0.000	0.000	0.000
14	D	76	ILE	0	0.024	0.031	23.790	0.015	0.015	0.000	0.000	0.000	0.000
15	D	77	PRO	0	0.046	0.015	26.593	0.001	0.001	0.000	0.000	0.000	0.000
16	D	78	GLY	0	0.040	0.006	25.943	-0.006	-0.006	0.000	0.000	0.000	0.000
17	D	79	TYR	0	-0.005	-0.015	25.699	-0.008	-0.008	0.000	0.000	0.000	0.000
18	D	80	LEU	0	-0.041	0.009	22.998	0.003	0.003	0.000	0.000	0.000	0.000
19	D	81	ASN	0	0.092	0.043	24.388	-0.015	-0.015	0.000	0.000	0.000	0.000
20	D	82	PRO	0	0.038	0.022	19.722	-0.003	-0.003	0.000	0.000	0.000	0.000
21	D	83	SER	0	0.014	0.003	21.176	-0.010	-0.010	0.000	0.000	0.000	0.000
22	D	84	SER	0	-0.084	-0.051	23.297	0.010	0.010	0.000	0.000	0.000	0.000
23	D	85	ARG	1	0.934	0.951	23.968	0.145	0.145	0.000	0.000	0.000	0.000
24	D	86	THR	0	0.011	0.001	24.938	-0.005	-0.005	0.000	0.000	0.000	0.000
25	D	87	GLU	-1	-0.798	-0.879	26.438	-0.133	-0.133	0.000	0.000	0.000	0.000
26	D	88	ILE	0	0.010	0.005	20.416	-0.005	-0.005	0.000	0.000	0.000	0.000
27	D	89	LEU	0	0.027	0.004	23.782	-0.008	-0.008	0.000	0.000	0.000	0.000
28	D	90	HIS	0	-0.032	0.002	25.884	0.008	0.008	0.000	0.000	0.000	0.000
29	D	91	PHE	0	-0.008	-0.019	25.560	0.005	0.005	0.000	0.000	0.000	0.000
30	D	92	ILE	0	0.058	0.032	20.895	-0.001	-0.001	0.000	0.000	0.000	0.000
31	D	93	ASP	-1	-0.784	-0.870	25.125	-0.146	-0.146	0.000	0.000	0.000	0.000
32	D	94	ASN	0	0.010	0.004	28.487	0.011	0.011	0.000	0.000	0.000	0.000
33	D	95	ALA	0	0.024	0.023	25.981	0.005	0.005	0.000	0.000	0.000	0.000
34	D	96	LYS	1	0.869	0.926	25.699	0.176	0.176	0.000	0.000	0.000	0.000
35	D	97	ARG	1	0.790	0.870	28.626	0.137	0.137	0.000	0.000	0.000	0.000
36	D	98	ALA	0	-0.051	-0.013	30.328	0.007	0.007	0.000	0.000	0.000	0.000
37	D	99	HIS	0	-0.045	-0.026	29.372	0.006	0.006	0.000	0.000	0.000	0.000
38	D	100	GLN	0	-0.031	-0.018	26.452	-0.009	-0.009	0.000	0.000	0.000	0.000
39	D	101	LEU	0	-0.020	-0.003	21.686	-0.021	-0.021	0.000	0.000	0.000	0.000
40	D	102	PRO	0	-0.009	0.019	22.239	0.022	0.022	0.000	0.000	0.000	0.000
41	D	103	GLY	0	-0.014	-0.017	24.844	-0.004	-0.004	0.000	0.000	0.000	0.000
42	D	104	HIS	0	-0.032	-0.018	25.827	0.003	0.003	0.000	0.000	0.000	0.000
43	D	105	LEU	0	-0.011	-0.007	19.656	-0.011	-0.011	0.000	0.000	0.000	0.000
44	D	106	THR	0	-0.041	-0.038	22.093	0.010	0.010	0.000	0.000	0.000	0.000
45	D	107	GLN	0	0.006	-0.004	19.574	-0.020	-0.020	0.000	0.000	0.000	0.000
46	D	108	GLU	-1	-0.821	-0.889	19.401	-0.252	-0.252	0.000	0.000	0.000	0.000
47	D	109	HIS	0	-0.035	-0.017	19.128	-0.015	-0.015	0.000	0.000	0.000	0.000
48	D	110	ASP	-1	-0.828	-0.907	15.274	-0.444	-0.444	0.000	0.000	0.000	0.000
49	D	111	ALA	0	-0.013	-0.015	12.884	0.022	0.022	0.000	0.000	0.000	0.000
50	D	112	VAL	0	0.017	0.016	7.736	-0.025	-0.025	0.000	0.000	0.000	0.000
51	D	113	LEU	0	-0.023	-0.002	4.776	-0.037	0.071	-0.001	-0.006	-0.101	0.000
52	D	114	SER	0	-0.036	-0.031	3.318	-0.355	0.169	0.003	-0.232	-0.295	0.000
53	D	115	LEU	0	-0.018	-0.013	2.489	0.369	1.732	0.967	-0.631	-1.699	0.002
54	D	116	SER	0	0.003	-0.006	2.189	-6.669	-5.254	3.023	-2.061	-2.378	-0.026
55	D	117	ALA	0	0.056	0.020	4.782	0.062	0.102	-0.001	-0.007	-0.032	0.000
56	D	118	TYR	0	-0.020	-0.002	8.217	0.031	0.031	0.000	0.000	0.000	0.000
57	D	119	ASN	0	-0.044	-0.024	7.424	0.292	0.292	0.000	0.000	0.000	0.000
58	D	120	VAL	0	0.061	0.053	6.949	-0.426	-0.426	0.000	0.000	0.000	0.000
59	D	121	LYS	1	0.891	0.946	7.686	1.248	1.248	0.000	0.000	0.000	0.000
60	D	122	LEU	0	0.026	0.012	8.644	-0.257	-0.257	0.000	0.000	0.000	0.000
61	D	123	ALA	0	0.007	-0.002	11.291	0.112	0.112	0.000	0.000	0.000	0.000
62	D	124	TRP	0	0.067	0.031	13.226	-0.069	-0.069	0.000	0.000	0.000	0.000
63	D	125	ARG	1	0.857	0.907	13.967	0.406	0.406	0.000	0.000	0.000	0.000
64	D	126	ASP	-1	-0.979	-0.972	15.387	-0.237	-0.237	0.000	0.000	0.000	0.000
65	D	127	GLY	0	0.052	0.018	18.798	0.031	0.031	0.000	0.000	0.000	0.000
66	D	128	GLU	-1	-0.995	-0.988	13.502	-0.442	-0.442	0.000	0.000	0.000	0.000
67	D	129	ASP	-1	-0.928	-0.952	15.026	-0.380	-0.380	0.000	0.000	0.000	0.000
68	D	130	ILE	0	-0.075	-0.054	14.344	-0.080	-0.080	0.000	0.000	0.000	0.000
69	D	131	ILE	0	-0.023	0.012	14.165	0.049	0.049	0.000	0.000	0.000	0.000
70	D	132	LEU	0	-0.001	-0.012	14.236	0.064	0.064	0.000	0.000	0.000	0.000
71	D	133	ARG	1	0.886	0.928	11.747	0.428	0.428	0.000	0.000	0.000	0.000
72	D	134	VAL	0	0.016	0.018	12.057	0.110	0.110	0.000	0.000	0.000	0.000
73	D	135	PRO	0	0.011	0.004	11.716	-0.132	-0.132	0.000	0.000	0.000	0.000
74	D	136	ILE	0	0.034	0.004	8.142	0.005	0.005	0.000	0.000	0.000	0.000
75	D	137	HIS	0	-0.010	-0.012	12.257	0.023	0.023	0.000	0.000	0.000	0.000
76	D	138	ASP	-1	-0.892	-0.923	15.385	-0.255	-0.255	0.000	0.000	0.000	0.000
77	D	139	ILE	0	-0.069	-0.038	12.210	-0.022	-0.022	0.000	0.000	0.000	0.000
78	D	140	ALA	0	-0.013	-0.008	15.486	0.036	0.036	0.000	0.000	0.000	0.000
79	D	141	ALA	0	-0.042	-0.028	16.411	0.033	0.033	0.000	0.000	0.000	0.000
80	D	142	VAL	0	0.015	0.004	11.438	-0.044	-0.044	0.000	0.000	0.000	0.000
81	D	143	SER	0	-0.032	-0.021	14.664	0.036	0.036	0.000	0.000	0.000	0.000
82	D	144	TYR	0	-0.014	-0.007	15.269	-0.014	-0.014	0.000	0.000	0.000	0.000
83	D	145	VAL	0	-0.051	-0.034	16.604	0.037	0.037	0.000	0.000	0.000	0.000
84	D	146	ARG	1	0.822	0.912	19.925	0.153	0.153	0.000	0.000	0.000	0.000
85	D	147	ASP	-1	-0.869	-0.942	21.487	-0.168	-0.168	0.000	0.000	0.000	0.000
86	D	148	ASP	-1	-0.884	-0.925	23.530	-0.136	-0.136	0.000	0.000	0.000	0.000
87	D	149	ALA	0	-0.017	-0.012	24.019	0.007	0.007	0.000	0.000	0.000	0.000
88	D	150	ALA	0	0.023	0.023	20.271	-0.014	-0.014	0.000	0.000	0.000	0.000
89	D	151	HIS	0	0.040	0.010	16.393	0.020	0.020	0.000	0.000	0.000	0.000
90	D	152	LEU	0	0.035	0.022	15.995	-0.047	-0.047	0.000	0.000	0.000	0.000
91	D	153	VAL	0	-0.014	-0.012	11.400	0.024	0.024	0.000	0.000	0.000	0.000
92	D	154	VAL	0	0.010	0.005	14.739	-0.020	-0.020	0.000	0.000	0.000	0.000
93	D	155	LEU	0	0.026	0.021	10.219	0.013	0.013	0.000	0.000	0.000	0.000
94	D	156	LYS	1	0.831	0.918	14.768	0.215	0.215	0.000	0.000	0.000	0.000
95	D	157	THR	0	0.005	-0.007	15.097	-0.013	-0.013	0.000	0.000	0.000	0.000
96	D	158	ALA	0	0.029	0.017	17.964	0.034	0.034	0.000	0.000	0.000	0.000
97	D	159	GLN	0	-0.012	-0.011	19.824	-0.033	-0.033	0.000	0.000	0.000	0.000
98	D	192	ALA	0	-0.014	-0.004	27.729	0.005	0.005	0.000	0.000	0.000	0.000
99	D	193	CYS	0	-0.113	-0.044	22.406	-0.001	-0.001	0.000	0.000	0.000	0.000
100	D	194	CYS	0	-0.023	0.001	20.073	0.020	0.020	0.000	0.000	0.000	0.000
101	D	195	LEU	0	0.002	0.002	18.878	0.001	0.001	0.000	0.000	0.000	0.000
102	D	196	VAL	0	0.022	0.018	13.881	0.012	0.012	0.000	0.000	0.000	0.000
103	D	197	ILE	0	-0.027	-0.018	15.953	-0.006	-0.006	0.000	0.000	0.000	0.000
104	D	198	LEU	0	0.030	0.017	10.747	-0.029	-0.029	0.000	0.000	0.000	0.000
105	D	199	ALA	0	0.006	0.000	14.803	0.059	0.059	0.000	0.000	0.000	0.000
106	D	200	ALA	0	0.030	0.029	12.100	-0.052	-0.052	0.000	0.000	0.000	0.000
107	D	201	GLU	-1	-0.801	-0.904	11.107	-0.463	-0.463	0.000	0.000	0.000	0.000
108	D	202	SER	0	-0.026	-0.028	13.818	0.061	0.061	0.000	0.000	0.000	0.000
109	D	203	LYS	1	0.822	0.888	14.652	0.118	0.118	0.000	0.000	0.000	0.000
110	D	204	VAL	0	0.030	0.010	13.451	-0.017	-0.017	0.000	0.000	0.000	0.000
111	D	205	ALA	0	0.028	0.035	10.421	-0.009	-0.009	0.000	0.000	0.000	0.000
112	D	206	ALA	0	0.016	0.009	10.204	-0.093	-0.093	0.000	0.000	0.000	0.000
113	D	207	GLU	-1	-0.823	-0.896	11.857	-0.188	-0.188	0.000	0.000	0.000	0.000
114	D	208	GLU	-1	-0.849	-0.913	6.746	-0.621	-0.621	0.000	0.000	0.000	0.000
115	D	209	LEU	0	0.009	0.002	6.151	-0.035	-0.035	0.000	0.000	0.000	0.000
116	D	210	CYS	0	-0.047	-0.031	7.876	-0.022	-0.022	0.000	0.000	0.000	0.000
117	D	211	CYS	0	-0.072	-0.027	8.690	0.059	0.059	0.000	0.000	0.000	0.000
118	D	212	LEU	0	0.014	-0.002	2.646	-0.795	-0.053	0.597	-0.202	-1.137	0.000
119	D	213	LEU	0	-0.021	-0.016	5.571	0.046	0.046	0.000	0.000	0.000	0.000
120	D	214	GLY	0	0.002	-0.005	7.652	0.072	0.072	0.000	0.000	0.000	0.000
121	D	215	GLN	0	-0.029	-0.024	6.845	-0.045	-0.045	0.000	0.000	0.000	0.000
122	D	216	VAL	0	-0.040	-0.001	5.483	0.126	0.126	0.000	0.000	0.000	0.000
123	D	217	PHE	0	-0.036	0.000	8.548	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:63:ILE)