FMO DATABASE

FMODB ID: 392ZL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1141065.764909
FMO2-HF: Nuclear repulsion	1089751.742073
FMO2-HF: Total energy	-51314.022836
FMO2-MP2: Total energy	-51464.055795

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.
1.684	3.044	-0.021	-0.572	-0.766	0

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 : -0.054 / q_NPA : -0.043

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].
3	B	62	TYR	0	-0.043	-0.022	3.703	2.842	4.096	-0.020	-0.568	-0.665
4	B	63	ILE	0	0.007	0.017	6.635	-0.343	-0.343	0.000	0.000	0.000
5	B	64	GLU	-1	-0.794	-0.884	9.594	-0.275	-0.275	0.000	0.000	0.000
6	B	65	LYS	1	0.781	0.867	13.245	0.543	0.543	0.000	0.000	0.000
7	B	66	GLU	-1	-0.806	-0.869	16.520	-0.270	-0.270	0.000	0.000	0.000
8	B	67	VAL	0	-0.054	-0.028	19.427	0.010	0.010	0.000	0.000	0.000
9	B	68	LYS	1	0.827	0.915	22.136	0.137	0.137	0.000	0.000	0.000
10	B	69	TYR	0	0.010	0.003	23.534	0.012	0.012	0.000	0.000	0.000
11	B	70	LEU	0	-0.010	-0.011	25.262	0.005	0.005	0.000	0.000	0.000
12	B	71	GLY	0	0.052	0.016	27.290	0.005	0.005	0.000	0.000	0.000
13	B	72	GLN	0	-0.010	0.001	24.664	0.008	0.008	0.000	0.000	0.000
14	B	73	LEU	0	-0.021	0.003	27.649	0.001	0.001	0.000	0.000	0.000
15	B	74	THR	0	0.059	0.006	29.007	0.007	0.007	0.000	0.000	0.000
16	B	75	SER	0	-0.034	-0.026	31.019	-0.005	-0.005	0.000	0.000	0.000
17	B	76	ILE	0	0.000	0.019	30.823	-0.006	-0.006	0.000	0.000	0.000
18	B	77	PRO	0	0.033	0.011	32.024	0.009	0.009	0.000	0.000	0.000
19	B	78	GLY	0	0.099	0.049	30.397	-0.002	-0.002	0.000	0.000	0.000
20	B	79	TYR	0	-0.029	-0.019	30.092	0.005	0.005	0.000	0.000	0.000
21	B	80	LEU	0	-0.041	0.010	29.046	-0.004	-0.004	0.000	0.000	0.000
22	B	81	ASN	0	0.083	0.042	29.697	0.009	0.009	0.000	0.000	0.000
23	B	82	PRO	0	0.045	0.023	25.514	-0.009	-0.009	0.000	0.000	0.000
24	B	83	SER	0	0.010	0.000	27.624	-0.012	-0.012	0.000	0.000	0.000
25	B	84	SER	0	-0.092	-0.055	29.292	-0.011	-0.011	0.000	0.000	0.000
26	B	85	ARG	1	0.907	0.939	31.853	0.054	0.054	0.000	0.000	0.000
27	B	86	THR	0	0.001	-0.003	32.699	-0.003	-0.003	0.000	0.000	0.000
28	B	87	GLU	-1	-0.791	-0.876	33.243	0.021	0.021	0.000	0.000	0.000
29	B	88	ILE	0	0.015	0.007	27.846	0.001	0.001	0.000	0.000	0.000
30	B	89	LEU	0	0.014	-0.006	31.771	-0.002	-0.002	0.000	0.000	0.000
31	B	90	HIS	0	-0.035	0.003	34.280	-0.002	-0.002	0.000	0.000	0.000
32	B	91	PHE	0	0.012	-0.009	33.159	0.001	0.001	0.000	0.000	0.000
33	B	92	ILE	0	0.050	0.024	29.337	-0.001	-0.001	0.000	0.000	0.000
34	B	93	ASP	-1	-0.808	-0.893	33.568	-0.034	-0.034	0.000	0.000	0.000
35	B	94	ASN	0	0.010	0.003	36.991	-0.004	-0.004	0.000	0.000	0.000
36	B	95	ALA	0	0.031	0.026	34.445	0.001	0.001	0.000	0.000	0.000
37	B	96	LYS	1	0.809	0.898	34.778	0.043	0.043	0.000	0.000	0.000
38	B	97	ARG	1	0.785	0.876	37.585	0.018	0.018	0.000	0.000	0.000
39	B	98	ALA	0	-0.041	-0.012	38.870	0.001	0.001	0.000	0.000	0.000
40	B	99	HIS	0	-0.043	-0.026	38.941	0.000	0.000	0.000	0.000	0.000
41	B	100	GLN	0	-0.034	-0.009	35.198	-0.001	-0.001	0.000	0.000	0.000
42	B	101	LEU	0	-0.013	-0.004	30.303	0.001	0.001	0.000	0.000	0.000
43	B	102	PRO	0	-0.001	0.025	31.847	0.000	0.000	0.000	0.000	0.000
44	B	103	GLY	0	0.013	-0.001	33.913	-0.001	-0.001	0.000	0.000	0.000
45	B	104	HIS	0	0.020	-0.014	31.022	0.001	0.001	0.000	0.000	0.000
46	B	105	LEU	0	-0.041	-0.028	31.456	-0.009	-0.009	0.000	0.000	0.000
47	B	106	THR	0	-0.043	-0.015	31.099	-0.004	-0.004	0.000	0.000	0.000
48	B	107	GLN	0	-0.046	-0.042	29.827	-0.009	-0.009	0.000	0.000	0.000
49	B	108	GLU	-1	-0.912	-0.949	30.739	-0.091	-0.091	0.000	0.000	0.000
50	B	109	HIS	0	0.035	0.024	28.694	0.001	0.001	0.000	0.000	0.000
51	B	110	ASP	-1	-0.858	-0.901	25.942	-0.154	-0.154	0.000	0.000	0.000
52	B	111	ALA	0	0.016	0.002	21.899	0.007	0.007	0.000	0.000	0.000
53	B	112	VAL	0	-0.004	0.008	16.486	-0.020	-0.020	0.000	0.000	0.000
54	B	113	LEU	0	-0.015	-0.002	14.241	0.038	0.038	0.000	0.000	0.000
55	B	114	SER	0	-0.068	-0.059	12.147	-0.071	-0.071	0.000	0.000	0.000
56	B	115	LEU	0	0.005	0.003	9.799	0.147	0.147	0.000	0.000	0.000
57	B	116	SER	0	0.031	0.005	6.630	-0.208	-0.208	0.000	0.000	0.000
58	B	117	ALA	0	0.052	0.012	5.579	-0.215	-0.215	0.000	0.000	0.000
59	B	118	TYR	0	-0.004	0.009	4.142	-0.276	-0.170	-0.001	-0.004	-0.101
60	B	119	ASN	0	0.002	-0.012	9.563	-0.194	-0.194	0.000	0.000	0.000
61	B	120	VAL	0	0.043	0.039	11.272	-0.033	-0.033	0.000	0.000	0.000
62	B	121	LYS	1	0.832	0.914	13.697	0.358	0.358	0.000	0.000	0.000
63	B	122	LEU	0	0.002	-0.004	15.660	-0.055	-0.055	0.000	0.000	0.000
64	B	123	ALA	0	0.017	0.005	18.757	0.026	0.026	0.000	0.000	0.000
65	B	124	TRP	0	0.052	0.027	20.688	-0.020	-0.020	0.000	0.000	0.000
66	B	125	ARG	1	0.817	0.868	23.292	0.221	0.221	0.000	0.000	0.000
67	B	126	ASP	-1	-0.923	-0.960	24.308	-0.131	-0.131	0.000	0.000	0.000
68	B	127	GLY	0	0.026	0.010	26.337	-0.002	-0.002	0.000	0.000	0.000
69	B	128	GLU	-1	-0.993	-0.989	20.105	-0.257	-0.257	0.000	0.000	0.000
70	B	129	ASP	-1	-0.929	-0.955	21.315	-0.065	-0.065	0.000	0.000	0.000
71	B	130	ILE	0	-0.078	-0.050	17.633	-0.004	-0.004	0.000	0.000	0.000
72	B	131	ILE	0	-0.033	0.000	21.361	0.020	0.020	0.000	0.000	0.000
73	B	132	LEU	0	0.005	-0.004	20.509	0.018	0.018	0.000	0.000	0.000
74	B	133	ARG	1	0.892	0.929	13.250	-0.238	-0.238	0.000	0.000	0.000
75	B	134	VAL	0	0.015	0.015	16.576	0.002	0.002	0.000	0.000	0.000
76	B	135	PRO	0	0.041	0.017	14.257	0.033	0.033	0.000	0.000	0.000
77	B	136	ILE	0	-0.001	0.005	10.755	-0.089	-0.089	0.000	0.000	0.000
78	B	137	HIS	0	-0.064	-0.042	14.077	-0.005	-0.005	0.000	0.000	0.000
79	B	138	ASP	-1	-0.848	-0.904	16.726	0.275	0.275	0.000	0.000	0.000
80	B	139	ILE	0	-0.048	-0.033	15.177	-0.062	-0.062	0.000	0.000	0.000
81	B	140	ALA	0	-0.002	0.007	18.928	0.005	0.005	0.000	0.000	0.000
82	B	141	ALA	0	-0.041	-0.026	20.858	-0.009	-0.009	0.000	0.000	0.000
83	B	142	VAL	0	0.006	-0.001	18.102	0.000	0.000	0.000	0.000	0.000
84	B	143	SER	0	-0.029	-0.018	21.186	-0.003	-0.003	0.000	0.000	0.000
85	B	144	TYR	0	-0.016	-0.005	23.583	-0.006	-0.006	0.000	0.000	0.000
86	B	145	VAL	0	-0.064	-0.038	24.984	0.007	0.007	0.000	0.000	0.000
87	B	146	ARG	1	0.842	0.938	28.639	0.096	0.096	0.000	0.000	0.000
88	B	147	ASP	-1	-0.755	-0.864	30.319	-0.048	-0.048	0.000	0.000	0.000
89	B	148	ASP	-1	-0.896	-0.958	33.037	-0.071	-0.071	0.000	0.000	0.000
90	B	149	ALA	0	-0.060	-0.040	33.791	-0.006	-0.006	0.000	0.000	0.000
91	B	150	ALA	0	0.023	0.017	30.398	-0.007	-0.007	0.000	0.000	0.000
92	B	151	HIS	0	0.033	0.026	26.140	0.013	0.013	0.000	0.000	0.000
93	B	152	LEU	0	0.008	0.004	25.628	-0.011	-0.011	0.000	0.000	0.000
94	B	153	VAL	0	-0.012	-0.008	20.049	-0.001	-0.001	0.000	0.000	0.000
95	B	154	VAL	0	0.003	-0.002	23.321	0.004	0.004	0.000	0.000	0.000
96	B	155	LEU	0	0.038	0.017	17.627	0.003	0.003	0.000	0.000	0.000
97	B	156	LYS	1	0.807	0.894	21.982	-0.075	-0.075	0.000	0.000	0.000
98	B	157	THR	0	-0.027	-0.022	20.615	0.010	0.010	0.000	0.000	0.000
99	B	158	ALA	0	0.025	0.011	22.409	-0.016	-0.016	0.000	0.000	0.000
100	B	159	GLN	0	0.016	-0.009	24.285	-0.022	-0.022	0.000	0.000	0.000
101	B	160	ASP	-1	-0.945	-0.962	25.455	0.137	0.137	0.000	0.000	0.000
102	B	191	GLU	-1	-0.958	-0.992	31.105	0.080	0.080	0.000	0.000	0.000
103	B	192	ALA	0	-0.039	-0.018	30.620	0.002	0.002	0.000	0.000	0.000
104	B	193	CYS	0	-0.080	-0.027	27.122	0.008	0.008	0.000	0.000	0.000
105	B	194	CYS	0	-0.024	0.006	25.657	-0.012	-0.012	0.000	0.000	0.000
106	B	195	LEU	0	-0.010	-0.001	25.897	0.003	0.003	0.000	0.000	0.000
107	B	196	VAL	0	0.030	0.017	21.645	-0.009	-0.009	0.000	0.000	0.000
108	B	197	ILE	0	-0.043	-0.027	24.124	-0.008	-0.008	0.000	0.000	0.000
109	B	198	LEU	0	0.039	0.024	19.934	-0.008	-0.008	0.000	0.000	0.000
110	B	199	ALA	0	-0.018	-0.011	24.199	0.008	0.008	0.000	0.000	0.000
111	B	200	ALA	0	0.030	0.026	22.291	-0.013	-0.013	0.000	0.000	0.000
112	B	201	GLU	-1	-0.797	-0.892	23.422	-0.229	-0.229	0.000	0.000	0.000
113	B	202	SER	0	-0.061	-0.063	24.061	0.015	0.015	0.000	0.000	0.000
114	B	203	LYS	1	0.820	0.882	24.615	0.148	0.148	0.000	0.000	0.000
115	B	204	VAL	0	0.020	0.008	22.496	0.003	0.003	0.000	0.000	0.000
116	B	205	ALA	0	0.065	0.050	20.040	-0.019	-0.019	0.000	0.000	0.000
117	B	206	ALA	0	0.015	0.001	19.695	-0.004	-0.004	0.000	0.000	0.000
118	B	207	GLU	-1	-0.812	-0.893	20.646	-0.146	-0.146	0.000	0.000	0.000
119	B	208	GLU	-1	-0.793	-0.871	15.340	-0.532	-0.532	0.000	0.000	0.000
120	B	209	LEU	0	0.001	-0.003	15.765	-0.017	-0.017	0.000	0.000	0.000
121	B	210	CYS	0	-0.037	-0.019	16.032	0.039	0.039	0.000	0.000	0.000
122	B	211	CYS	0	-0.071	-0.034	16.102	0.041	0.041	0.000	0.000	0.000
123	B	212	LEU	0	0.001	0.004	10.722	0.005	0.005	0.000	0.000	0.000
124	B	213	LEU	0	0.007	-0.003	11.662	0.066	0.066	0.000	0.000	0.000
125	B	214	GLY	0	0.021	0.020	13.614	0.082	0.082	0.000	0.000	0.000
126	B	215	GLN	0	-0.043	-0.034	10.252	0.063	0.063	0.000	0.000	0.000
127	B	216	VAL	0	0.010	0.007	8.057	0.095	0.095	0.000	0.000	0.000
128	B	217	PHE	0	0.001	-0.015	10.308	0.173	0.173	0.000	0.000	0.000
129	B	218	GLN	0	-0.093	-0.033	11.393	0.039	0.039	0.000	0.000	0.000
130	B	219	VAL	0	-0.046	-0.017	8.316	0.088	0.088	0.000	0.000	0.000
131	B	220	VAL	0	-0.020	0.000	10.061	-0.040	-0.040	0.000	0.000	0.000
132	B	221	TYR	0	-0.015	-0.004	8.412	0.079	0.079	0.000	0.000	0.000

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