FMO DATABASE

FMODB ID: 52L5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1011833.80654
FMO2-HF: Nuclear repulsion	964380.336058
FMO2-HF: Total energy	-47453.470483
FMO2-MP2: Total energy	-47592.14576

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.
-6.936	-4.101	9.801	-5.035	-7.601	-0.026

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 : -0.029 / 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	0.883	0.960	3.603	-0.666	1.804	-0.013	-1.168	-1.290	-0.002
4	D	66	GLU	-1	-0.906	-0.961	5.239	-0.296	-0.238	-0.001	-0.003	-0.054	0.000
5	D	67	VAL	0	-0.072	-0.026	9.032	-0.036	-0.036	0.000	0.000	0.000	0.000
6	D	68	LYS	1	0.945	0.978	10.943	0.315	0.315	0.000	0.000	0.000	0.000
7	D	69	TYR	0	-0.010	-0.014	14.401	-0.039	-0.039	0.000	0.000	0.000	0.000
8	D	70	LEU	0	-0.023	-0.015	15.690	0.046	0.046	0.000	0.000	0.000	0.000
9	D	71	GLY	0	0.045	0.004	18.287	0.035	0.035	0.000	0.000	0.000	0.000
10	D	72	GLN	0	-0.030	-0.006	18.709	-0.049	-0.049	0.000	0.000	0.000	0.000
11	D	73	LEU	0	-0.017	-0.005	20.249	0.026	0.026	0.000	0.000	0.000	0.000
12	D	74	THR	0	0.046	0.003	22.620	-0.009	-0.009	0.000	0.000	0.000	0.000
13	D	75	SER	0	-0.017	-0.015	24.895	0.008	0.008	0.000	0.000	0.000	0.000
14	D	76	ILE	0	0.019	0.021	24.104	0.009	0.009	0.000	0.000	0.000	0.000
15	D	77	PRO	0	0.027	0.007	26.891	-0.001	-0.001	0.000	0.000	0.000	0.000
16	D	78	GLY	0	0.037	0.005	26.102	-0.010	-0.010	0.000	0.000	0.000	0.000
17	D	79	TYR	0	-0.043	-0.018	26.311	-0.007	-0.007	0.000	0.000	0.000	0.000
18	D	80	LEU	0	-0.010	0.017	22.593	0.000	0.000	0.000	0.000	0.000	0.000
19	D	81	ASN	0	0.056	0.022	24.652	-0.025	-0.025	0.000	0.000	0.000	0.000
20	D	82	PRO	0	0.020	0.015	19.665	0.001	0.001	0.000	0.000	0.000	0.000
21	D	83	SER	0	0.009	0.000	21.035	-0.018	-0.018	0.000	0.000	0.000	0.000
22	D	84	SER	0	-0.057	-0.023	23.209	0.013	0.013	0.000	0.000	0.000	0.000
23	D	85	ARG	1	0.958	0.962	24.059	0.178	0.178	0.000	0.000	0.000	0.000
24	D	86	THR	0	0.019	-0.006	25.086	-0.003	-0.003	0.000	0.000	0.000	0.000
25	D	87	GLU	-1	-0.868	-0.934	26.657	-0.154	-0.154	0.000	0.000	0.000	0.000
26	D	88	ILE	0	0.018	0.012	20.410	0.003	0.003	0.000	0.000	0.000	0.000
27	D	89	LEU	0	0.031	-0.003	23.445	-0.002	-0.002	0.000	0.000	0.000	0.000
28	D	90	HIS	0	0.010	0.038	25.673	0.015	0.015	0.000	0.000	0.000	0.000
29	D	91	PHE	0	-0.021	-0.034	25.533	0.009	0.009	0.000	0.000	0.000	0.000
30	D	92	ILE	0	0.037	0.024	21.053	0.004	0.004	0.000	0.000	0.000	0.000
31	D	93	ASP	-1	-0.895	-0.954	25.160	-0.144	-0.144	0.000	0.000	0.000	0.000
32	D	94	ASN	0	-0.030	-0.009	28.348	0.012	0.012	0.000	0.000	0.000	0.000
33	D	95	ALA	0	0.042	0.038	25.879	0.009	0.009	0.000	0.000	0.000	0.000
34	D	96	LYS	1	0.937	0.983	25.368	0.157	0.157	0.000	0.000	0.000	0.000
35	D	97	ARG	1	0.879	0.919	28.500	0.118	0.118	0.000	0.000	0.000	0.000
36	D	98	ALA	0	-0.063	-0.018	30.708	0.008	0.008	0.000	0.000	0.000	0.000
37	D	99	HIS	0	-0.047	-0.034	29.508	0.007	0.007	0.000	0.000	0.000	0.000
38	D	100	GLN	0	-0.032	-0.021	26.545	-0.006	-0.006	0.000	0.000	0.000	0.000
39	D	101	LEU	0	-0.021	-0.005	21.719	-0.014	-0.014	0.000	0.000	0.000	0.000
40	D	102	PRO	0	0.007	0.028	22.114	0.015	0.015	0.000	0.000	0.000	0.000
41	D	103	GLY	0	-0.020	-0.026	24.412	-0.010	-0.010	0.000	0.000	0.000	0.000
42	D	104	HIS	0	-0.027	-0.021	25.416	-0.008	-0.008	0.000	0.000	0.000	0.000
43	D	105	LEU	0	0.009	0.005	19.600	-0.007	-0.007	0.000	0.000	0.000	0.000
44	D	106	THR	0	0.016	0.025	22.154	0.006	0.006	0.000	0.000	0.000	0.000
45	D	107	GLN	0	-0.061	-0.052	19.242	-0.008	-0.008	0.000	0.000	0.000	0.000
46	D	108	GLU	-1	-0.902	-0.941	19.246	-0.086	-0.086	0.000	0.000	0.000	0.000
47	D	109	HIS	0	-0.057	-0.030	18.663	-0.004	-0.004	0.000	0.000	0.000	0.000
48	D	110	ASP	-1	-0.766	-0.886	15.045	-0.260	-0.260	0.000	0.000	0.000	0.000
49	D	111	ALA	0	-0.031	-0.033	12.630	0.051	0.051	0.000	0.000	0.000	0.000
50	D	112	VAL	0	0.034	0.031	7.592	-0.124	-0.124	0.000	0.000	0.000	0.000
51	D	113	LEU	0	-0.014	-0.015	4.840	0.173	0.173	0.000	0.000	0.000	0.000
52	D	114	SER	0	-0.019	-0.003	3.487	-1.340	-0.929	0.002	-0.169	-0.244	0.000
53	D	115	LEU	0	-0.013	-0.013	2.175	0.232	1.648	1.471	-0.928	-1.959	0.002
54	D	116	SER	0	0.014	-0.005	2.226	-5.731	-4.537	2.800	-1.970	-2.024	-0.024
55	D	117	ALA	0	0.041	0.015	4.918	0.099	0.132	-0.001	-0.004	-0.027	0.000
56	D	118	TYR	0	-0.047	-0.013	8.324	0.132	0.132	0.000	0.000	0.000	0.000
57	D	119	ASN	0	-0.028	-0.032	8.200	0.084	0.084	0.000	0.000	0.000	0.000
58	D	120	VAL	0	0.048	0.046	7.093	-0.316	-0.316	0.000	0.000	0.000	0.000
59	D	121	LYS	1	0.884	0.948	7.267	0.437	0.437	0.000	0.000	0.000	0.000
60	D	122	LEU	0	0.012	0.006	8.440	-0.195	-0.195	0.000	0.000	0.000	0.000
61	D	123	ALA	0	0.003	-0.001	11.109	0.112	0.112	0.000	0.000	0.000	0.000
62	D	124	TRP	0	0.035	0.027	12.888	-0.072	-0.072	0.000	0.000	0.000	0.000
63	D	125	ARG	1	0.981	0.985	14.202	0.143	0.143	0.000	0.000	0.000	0.000
64	D	126	ASP	-1	-0.995	-0.984	15.606	0.004	0.004	0.000	0.000	0.000	0.000
65	D	127	GLY	0	0.059	0.022	19.216	0.021	0.021	0.000	0.000	0.000	0.000
66	D	128	GLU	-1	-1.003	-0.983	13.966	0.310	0.310	0.000	0.000	0.000	0.000
67	D	129	ASP	-1	-0.922	-0.950	15.576	0.021	0.021	0.000	0.000	0.000	0.000
68	D	130	ILE	0	-0.043	-0.040	14.039	-0.041	-0.041	0.000	0.000	0.000	0.000
69	D	131	ILE	0	-0.043	-0.008	14.518	-0.002	-0.002	0.000	0.000	0.000	0.000
70	D	132	LEU	0	0.012	-0.004	14.235	0.021	0.021	0.000	0.000	0.000	0.000
71	D	133	ARG	1	0.869	0.930	12.025	-0.008	-0.008	0.000	0.000	0.000	0.000
72	D	134	VAL	0	0.040	0.028	12.059	0.064	0.064	0.000	0.000	0.000	0.000
73	D	135	PRO	0	0.016	-0.002	11.753	-0.110	-0.110	0.000	0.000	0.000	0.000
74	D	136	ILE	0	0.061	0.021	8.621	0.000	0.000	0.000	0.000	0.000	0.000
75	D	137	HIS	0	-0.026	-0.016	12.635	0.001	0.001	0.000	0.000	0.000	0.000
76	D	138	ASP	-1	-0.902	-0.943	15.530	-0.192	-0.192	0.000	0.000	0.000	0.000
77	D	139	ILE	0	-0.035	-0.018	12.235	0.001	0.001	0.000	0.000	0.000	0.000
78	D	140	ALA	0	-0.026	-0.022	15.576	0.016	0.016	0.000	0.000	0.000	0.000
79	D	141	ALA	0	-0.043	-0.034	16.185	0.012	0.012	0.000	0.000	0.000	0.000
80	D	142	VAL	0	0.020	0.007	11.487	-0.024	-0.024	0.000	0.000	0.000	0.000
81	D	143	SER	0	-0.027	-0.017	14.677	0.015	0.015	0.000	0.000	0.000	0.000
82	D	144	TYR	0	-0.030	-0.030	14.907	-0.012	-0.012	0.000	0.000	0.000	0.000
83	D	145	VAL	0	-0.033	-0.013	16.512	0.036	0.036	0.000	0.000	0.000	0.000
84	D	146	ARG	1	0.820	0.888	19.397	0.194	0.194	0.000	0.000	0.000	0.000
85	D	147	ASP	-1	-0.864	-0.913	20.949	-0.155	-0.155	0.000	0.000	0.000	0.000
86	D	148	ASP	-1	-0.886	-0.934	22.986	-0.149	-0.149	0.000	0.000	0.000	0.000
87	D	149	ALA	0	-0.018	-0.009	23.279	-0.002	-0.002	0.000	0.000	0.000	0.000
88	D	150	ALA	0	0.011	0.016	19.850	-0.014	-0.014	0.000	0.000	0.000	0.000
89	D	151	HIS	0	0.044	0.020	16.159	-0.005	-0.005	0.000	0.000	0.000	0.000
90	D	152	LEU	0	0.013	0.009	15.689	-0.043	-0.043	0.000	0.000	0.000	0.000
91	D	153	VAL	0	-0.010	-0.005	11.017	0.000	0.000	0.000	0.000	0.000	0.000
92	D	154	VAL	0	0.002	0.001	14.357	-0.006	-0.006	0.000	0.000	0.000	0.000
93	D	155	LEU	0	0.039	0.013	10.503	-0.013	-0.013	0.000	0.000	0.000	0.000
94	D	156	LYS	1	0.927	0.976	14.938	0.291	0.291	0.000	0.000	0.000	0.000
95	D	157	THR	0	-0.013	-0.010	14.846	-0.027	-0.027	0.000	0.000	0.000	0.000
96	D	158	ALA	0	0.000	0.026	17.580	0.032	0.032	0.000	0.000	0.000	0.000
97	D	159	GLN	0	0.023	0.002	19.576	-0.023	-0.023	0.000	0.000	0.000	0.000
98	D	192	ALA	0	-0.005	0.000	27.440	0.005	0.005	0.000	0.000	0.000	0.000
99	D	193	CYS	0	-0.130	-0.050	22.310	-0.009	-0.009	0.000	0.000	0.000	0.000
100	D	194	CYS	0	-0.008	-0.003	20.025	0.026	0.026	0.000	0.000	0.000	0.000
101	D	195	LEU	0	-0.008	0.002	19.086	-0.022	-0.022	0.000	0.000	0.000	0.000
102	D	196	VAL	0	0.017	0.021	13.925	0.025	0.025	0.000	0.000	0.000	0.000
103	D	197	ILE	0	-0.017	-0.015	15.941	-0.038	-0.038	0.000	0.000	0.000	0.000
104	D	198	LEU	0	0.032	0.019	10.636	0.003	0.003	0.000	0.000	0.000	0.000
105	D	199	ALA	0	0.003	-0.007	14.225	0.034	0.034	0.000	0.000	0.000	0.000
106	D	200	ALA	0	0.013	0.017	11.980	-0.028	-0.028	0.000	0.000	0.000	0.000
107	D	201	GLU	-1	-0.898	-0.948	12.264	-0.319	-0.319	0.000	0.000	0.000	0.000
108	D	202	SER	0	-0.014	-0.024	14.113	0.042	0.042	0.000	0.000	0.000	0.000
109	D	203	LYS	1	0.916	0.951	14.425	0.238	0.238	0.000	0.000	0.000	0.000
110	D	204	VAL	0	0.020	0.005	13.242	-0.030	-0.030	0.000	0.000	0.000	0.000
111	D	205	ALA	0	0.017	0.026	10.343	-0.064	-0.064	0.000	0.000	0.000	0.000
112	D	206	ALA	0	0.039	0.010	9.681	-0.123	-0.123	0.000	0.000	0.000	0.000
113	D	207	GLU	-1	-0.891	-0.956	11.253	-0.375	-0.375	0.000	0.000	0.000	0.000
114	D	208	GLU	-1	-0.904	-0.935	6.218	-0.849	-0.849	0.000	0.000	0.000	0.000
115	D	209	LEU	0	0.001	-0.011	5.539	-0.101	-0.101	0.000	0.000	0.000	0.000
116	D	210	CYS	0	-0.060	-0.037	7.736	-0.062	-0.062	0.000	0.000	0.000	0.000
117	D	211	CYS	0	0.021	0.020	7.274	0.050	0.050	0.000	0.000	0.000	0.000
118	D	212	LEU	0	-0.024	-0.004	1.974	1.328	-1.419	5.543	-0.793	-2.003	-0.002
119	D	213	LEU	0	0.004	-0.015	5.730	-0.031	-0.031	0.000	0.000	0.000	0.000
120	D	214	GLY	0	-0.003	-0.002	7.811	0.086	0.086	0.000	0.000	0.000	0.000
121	D	215	GLN	0	-0.063	-0.048	7.199	0.082	0.082	0.000	0.000	0.000	0.000
122	D	216	VAL	0	-0.054	-0.009	6.306	0.038	0.038	0.000	0.000	0.000	0.000
123	D	217	PHE	0	-0.051	-0.007	8.900	0.128	0.128	0.000	0.000	0.000	0.000

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