FMO DATABASE

FMODB ID: N9R8Q

Calculation Name: 4WJ7-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WJ7

Chain ID: B

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1139202.784045
FMO2-HF: Nuclear repulsion	1087889.900544
FMO2-HF: Total energy	-51312.883501
FMO2-MP2: Total energy	-51462.908731

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(B:60:SER)

Summations of interaction energy for fragment #1(B:60:SER)

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.
0.334	2.105	-0.026	-0.876	-0.871	-0.001

Interaction energy analysis for fragmet #1(B:60:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.040

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	B	62	TYR	0	-0.082	-0.035	3.779	0.141	1.741	-0.024	-0.873	-0.704	-0.001
4	B	63	ILE	0	0.010	0.014	6.529	-0.011	-0.011	0.000	0.000	0.000	0.000
5	B	64	GLU	-1	-0.897	-0.964	9.913	-0.388	-0.388	0.000	0.000	0.000	0.000
6	B	65	LYS	1	0.863	0.934	13.309	0.035	0.035	0.000	0.000	0.000	0.000
7	B	66	GLU	-1	-0.833	-0.905	16.458	-0.117	-0.117	0.000	0.000	0.000	0.000
8	B	67	VAL	0	-0.049	-0.020	19.104	0.022	0.022	0.000	0.000	0.000	0.000
9	B	68	LYS	1	0.961	0.993	21.694	0.024	0.024	0.000	0.000	0.000	0.000
10	B	69	TYR	0	-0.002	-0.002	22.425	0.013	0.013	0.000	0.000	0.000	0.000
11	B	70	LEU	0	-0.029	-0.022	24.500	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	71	GLY	0	0.061	0.019	26.400	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	72	GLN	0	-0.029	-0.006	23.809	0.012	0.012	0.000	0.000	0.000	0.000
14	B	73	LEU	0	-0.026	-0.007	26.666	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	74	THR	0	0.055	0.008	27.774	0.006	0.006	0.000	0.000	0.000	0.000
16	B	75	SER	0	-0.006	-0.007	29.851	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	76	ILE	0	-0.005	0.014	29.644	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	77	PRO	0	0.030	0.007	30.756	0.004	0.004	0.000	0.000	0.000	0.000
19	B	78	GLY	0	0.107	0.051	29.020	0.002	0.002	0.000	0.000	0.000	0.000
20	B	79	TYR	0	-0.061	-0.031	28.970	0.008	0.008	0.000	0.000	0.000	0.000
21	B	80	LEU	0	-0.018	0.016	28.157	0.001	0.001	0.000	0.000	0.000	0.000
22	B	81	ASN	0	0.064	0.024	28.871	0.016	0.016	0.000	0.000	0.000	0.000
23	B	82	PRO	0	0.038	0.025	24.995	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	83	SER	0	0.011	0.009	27.008	0.003	0.003	0.000	0.000	0.000	0.000
25	B	84	SER	0	-0.058	-0.021	28.874	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	85	ARG	1	0.969	0.974	31.343	-0.043	-0.043	0.000	0.000	0.000	0.000
27	B	86	THR	0	-0.008	-0.017	32.514	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	87	GLU	-1	-0.837	-0.918	32.743	0.060	0.060	0.000	0.000	0.000	0.000
29	B	88	ILE	0	0.018	0.011	27.444	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	89	LEU	0	0.028	-0.007	31.349	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	90	HIS	0	-0.004	0.033	33.817	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	91	PHE	0	-0.013	-0.029	32.385	-0.004	-0.004	0.000	0.000	0.000	0.000
33	B	92	ILE	0	0.030	0.019	29.172	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	93	ASP	-1	-0.907	-0.955	33.180	0.019	0.019	0.000	0.000	0.000	0.000
35	B	94	ASN	0	-0.057	-0.035	36.764	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	95	ALA	0	0.034	0.029	33.635	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	96	LYS	1	0.920	0.966	32.904	-0.012	-0.012	0.000	0.000	0.000	0.000
38	B	97	ARG	1	0.889	0.939	36.777	-0.020	-0.020	0.000	0.000	0.000	0.000
39	B	98	ALA	0	-0.041	-0.008	38.200	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	99	HIS	0	-0.039	-0.022	37.853	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	100	GLN	0	-0.013	-0.005	33.908	0.000	0.000	0.000	0.000	0.000	0.000
42	B	101	LEU	0	-0.018	-0.014	30.011	0.000	0.000	0.000	0.000	0.000	0.000
43	B	102	PRO	0	0.010	0.040	30.612	0.000	0.000	0.000	0.000	0.000	0.000
44	B	103	GLY	0	0.012	-0.003	33.442	0.004	0.004	0.000	0.000	0.000	0.000
45	B	104	HIS	0	-0.008	-0.031	30.931	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	105	LEU	0	-0.039	-0.027	31.357	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	106	THR	0	-0.025	0.005	30.877	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	107	GLN	0	-0.048	-0.035	28.775	0.004	0.004	0.000	0.000	0.000	0.000
49	B	108	GLU	-1	-0.933	-0.955	30.321	-0.052	-0.052	0.000	0.000	0.000	0.000
50	B	109	HIS	0	-0.046	-0.030	27.869	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	110	ASP	-1	-0.811	-0.912	25.420	-0.049	-0.049	0.000	0.000	0.000	0.000
52	B	111	ALA	0	-0.034	-0.027	20.885	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	112	VAL	0	-0.005	0.011	16.057	0.012	0.012	0.000	0.000	0.000	0.000
54	B	113	LEU	0	-0.002	-0.010	13.669	0.003	0.003	0.000	0.000	0.000	0.000
55	B	114	SER	0	-0.034	-0.005	10.593	-0.020	-0.020	0.000	0.000	0.000	0.000
56	B	115	LEU	0	-0.005	-0.002	9.247	0.023	0.023	0.000	0.000	0.000	0.000
57	B	116	SER	0	0.026	-0.006	5.213	-0.111	-0.111	0.000	0.000	0.000	0.000
58	B	117	ALA	0	0.055	0.013	4.590	0.020	0.091	-0.001	-0.001	-0.069	0.000
59	B	118	TYR	0	-0.023	0.004	4.545	0.006	0.106	-0.001	-0.002	-0.098	0.000
60	B	119	ASN	0	-0.011	-0.012	8.091	0.054	0.054	0.000	0.000	0.000	0.000
61	B	120	VAL	0	0.033	0.024	10.109	-0.031	-0.031	0.000	0.000	0.000	0.000
62	B	121	LYS	1	0.907	0.957	11.471	0.380	0.380	0.000	0.000	0.000	0.000
63	B	122	LEU	0	0.009	0.008	14.485	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	123	ALA	0	0.048	0.022	17.834	0.002	0.002	0.000	0.000	0.000	0.000
65	B	124	TRP	0	0.072	0.053	19.709	0.005	0.005	0.000	0.000	0.000	0.000
66	B	125	ARG	1	0.873	0.920	21.483	0.098	0.098	0.000	0.000	0.000	0.000
67	B	126	ASP	-1	-0.909	-0.937	23.574	-0.099	-0.099	0.000	0.000	0.000	0.000
68	B	127	GLY	0	0.003	-0.005	25.669	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	128	GLU	-1	-1.010	-1.005	20.313	-0.233	-0.233	0.000	0.000	0.000	0.000
70	B	129	ASP	-1	-0.923	-0.941	20.588	-0.122	-0.122	0.000	0.000	0.000	0.000
71	B	130	ILE	0	-0.081	-0.069	16.580	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	131	ILE	0	-0.068	-0.023	20.091	0.014	0.014	0.000	0.000	0.000	0.000
73	B	132	LEU	0	-0.006	-0.013	19.214	0.013	0.013	0.000	0.000	0.000	0.000
74	B	133	ARG	1	0.907	0.934	11.990	0.141	0.141	0.000	0.000	0.000	0.000
75	B	134	VAL	0	0.019	0.018	15.497	0.011	0.011	0.000	0.000	0.000	0.000
76	B	135	PRO	0	0.047	0.017	13.046	0.001	0.001	0.000	0.000	0.000	0.000
77	B	136	ILE	0	0.037	0.024	9.840	-0.005	-0.005	0.000	0.000	0.000	0.000
78	B	137	HIS	0	-0.027	-0.007	13.066	0.009	0.009	0.000	0.000	0.000	0.000
79	B	138	ASP	-1	-0.887	-0.938	15.564	0.107	0.107	0.000	0.000	0.000	0.000
80	B	139	ILE	0	-0.062	-0.033	14.706	-0.028	-0.028	0.000	0.000	0.000	0.000
81	B	140	ALA	0	-0.043	-0.017	18.005	0.021	0.021	0.000	0.000	0.000	0.000
82	B	141	ALA	0	-0.038	-0.035	19.976	0.013	0.013	0.000	0.000	0.000	0.000
83	B	142	VAL	0	0.009	0.010	17.590	-0.013	-0.013	0.000	0.000	0.000	0.000
84	B	143	SER	0	-0.038	-0.027	20.529	0.009	0.009	0.000	0.000	0.000	0.000
85	B	144	TYR	0	-0.028	-0.044	23.602	-0.011	-0.011	0.000	0.000	0.000	0.000
86	B	145	VAL	0	-0.031	-0.012	25.016	0.000	0.000	0.000	0.000	0.000	0.000
87	B	146	ARG	1	0.913	0.967	28.546	-0.030	-0.030	0.000	0.000	0.000	0.000
88	B	147	ASP	-1	-0.863	-0.932	30.519	0.023	0.023	0.000	0.000	0.000	0.000
89	B	148	ASP	-1	-0.962	-0.979	33.046	0.016	0.016	0.000	0.000	0.000	0.000
90	B	149	ALA	0	-0.064	-0.045	33.906	0.000	0.000	0.000	0.000	0.000	0.000
91	B	150	ALA	0	-0.010	0.005	30.289	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	151	HIS	0	0.066	0.046	26.582	0.012	0.012	0.000	0.000	0.000	0.000
93	B	152	LEU	0	0.011	0.006	25.874	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	153	VAL	0	0.001	-0.001	20.006	0.010	0.010	0.000	0.000	0.000	0.000
95	B	154	VAL	0	-0.005	-0.004	23.030	-0.009	-0.009	0.000	0.000	0.000	0.000
96	B	155	LEU	0	0.036	0.010	16.944	0.014	0.014	0.000	0.000	0.000	0.000
97	B	156	LYS	1	0.861	0.933	21.283	-0.113	-0.113	0.000	0.000	0.000	0.000
98	B	157	THR	0	0.001	0.002	19.540	0.015	0.015	0.000	0.000	0.000	0.000
99	B	158	ALA	0	0.019	0.008	21.018	-0.008	-0.008	0.000	0.000	0.000	0.000
100	B	159	GLN	0	-0.005	-0.028	22.946	-0.012	-0.012	0.000	0.000	0.000	0.000
101	B	160	ASP	-1	-0.949	-0.965	23.551	0.032	0.032	0.000	0.000	0.000	0.000
102	B	191	GLU	-1	-0.947	-0.985	29.850	0.064	0.064	0.000	0.000	0.000	0.000
103	B	192	ALA	0	-0.069	-0.031	29.898	0.004	0.004	0.000	0.000	0.000	0.000
104	B	193	CYS	0	-0.075	-0.023	25.686	0.006	0.006	0.000	0.000	0.000	0.000
105	B	194	CYS	0	-0.006	0.006	24.189	-0.010	-0.010	0.000	0.000	0.000	0.000
106	B	195	LEU	0	-0.023	-0.003	24.688	0.010	0.010	0.000	0.000	0.000	0.000
107	B	196	VAL	0	0.025	0.017	20.631	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	197	ILE	0	-0.016	-0.011	23.317	0.008	0.008	0.000	0.000	0.000	0.000
109	B	198	LEU	0	0.038	0.019	19.266	-0.012	-0.012	0.000	0.000	0.000	0.000
110	B	199	ALA	0	-0.013	-0.019	23.726	0.009	0.009	0.000	0.000	0.000	0.000
111	B	200	ALA	0	0.012	0.024	22.568	-0.009	-0.009	0.000	0.000	0.000	0.000
112	B	201	GLU	-1	-0.911	-0.956	23.412	-0.036	-0.036	0.000	0.000	0.000	0.000
113	B	202	SER	0	-0.018	-0.026	24.971	0.003	0.003	0.000	0.000	0.000	0.000
114	B	203	LYS	1	0.981	0.987	25.229	-0.049	-0.049	0.000	0.000	0.000	0.000
115	B	204	VAL	0	0.005	-0.005	23.542	0.010	0.010	0.000	0.000	0.000	0.000
116	B	205	ALA	0	0.066	0.053	20.960	0.012	0.012	0.000	0.000	0.000	0.000
117	B	206	ALA	0	0.018	0.009	20.106	0.011	0.011	0.000	0.000	0.000	0.000
118	B	207	GLU	-1	-0.941	-0.981	20.651	0.097	0.097	0.000	0.000	0.000	0.000
119	B	208	GLU	-1	-0.891	-0.939	16.514	0.080	0.080	0.000	0.000	0.000	0.000
120	B	209	LEU	0	0.008	-0.008	15.576	0.039	0.039	0.000	0.000	0.000	0.000
121	B	210	CYS	0	-0.059	-0.030	15.986	0.030	0.030	0.000	0.000	0.000	0.000
122	B	211	CYS	0	-0.013	-0.002	16.499	0.029	0.029	0.000	0.000	0.000	0.000
123	B	212	LEU	0	0.001	0.008	11.544	0.066	0.066	0.000	0.000	0.000	0.000
124	B	213	LEU	0	0.017	-0.009	11.828	0.104	0.104	0.000	0.000	0.000	0.000
125	B	214	GLY	0	0.007	0.017	13.427	0.032	0.032	0.000	0.000	0.000	0.000
126	B	215	GLN	0	-0.071	-0.052	10.433	-0.106	-0.106	0.000	0.000	0.000	0.000
127	B	216	VAL	0	-0.022	-0.007	8.060	0.147	0.147	0.000	0.000	0.000	0.000
128	B	217	PHE	0	0.021	-0.004	9.948	0.007	0.007	0.000	0.000	0.000	0.000
129	B	218	GLN	0	-0.093	-0.019	11.992	-0.027	-0.027	0.000	0.000	0.000	0.000
130	B	219	VAL	0	-0.021	0.000	8.673	0.113	0.113	0.000	0.000	0.000	0.000
131	B	220	VAL	0	-0.008	0.006	9.540	-0.107	-0.107	0.000	0.000	0.000	0.000
132	B	221	TYR	0	-0.016	-0.017	7.921	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:60:SER)