FMO DATABASE

FMODB ID: 6YR5Z

Calculation Name: 1WU3-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WU3

Chain ID: I

ChEMBL ID:

UniProt ID: P01575

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	OptHSide
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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1887361.155254
FMO2-HF: Nuclear repulsion	1817914.142057
FMO2-HF: Total energy	-69447.013197
FMO2-MP2: Total energy	-69648.343172

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(I:1:ILE)

Summations of interaction energy for fragment #1(I:1: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.
-27.787	-14.495	5.065	-6.445	-11.912	-0.033

Interaction energy analysis for fragmet #1(I:1:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.030

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	I	3	TYR	0	0.041	-0.003	2.349	-5.641	-0.629	1.835	-2.216	-4.630	0.006
4	I	4	LYS	1	0.908	0.944	4.869	-0.906	-0.794	-0.001	-0.006	-0.105	0.000
5	I	5	GLN	0	0.065	0.036	6.470	-0.260	-0.260	0.000	0.000	0.000	0.000
6	I	6	LEU	0	0.054	0.032	2.956	-0.646	-0.207	0.079	-0.087	-0.431	0.000
7	I	7	GLN	0	0.011	-0.009	7.012	-0.171	-0.171	0.000	0.000	0.000	0.000
8	I	8	LEU	0	-0.002	-0.004	9.618	-0.100	-0.100	0.000	0.000	0.000	0.000
9	I	9	GLN	0	0.018	0.024	9.508	-0.149	-0.149	0.000	0.000	0.000	0.000
10	I	10	GLU	-1	-0.790	-0.906	8.972	0.156	0.156	0.000	0.000	0.000	0.000
11	I	11	ARG	1	0.792	0.892	11.642	-0.374	-0.374	0.000	0.000	0.000	0.000
12	I	12	THR	0	-0.031	-0.015	14.636	-0.046	-0.046	0.000	0.000	0.000	0.000
13	I	13	ASN	0	0.022	-0.005	12.725	-0.040	-0.040	0.000	0.000	0.000	0.000
14	I	14	ILE	0	0.026	0.016	15.031	-0.028	-0.028	0.000	0.000	0.000	0.000
15	I	15	ARG	1	0.775	0.861	16.848	-0.173	-0.173	0.000	0.000	0.000	0.000
16	I	16	LYS	1	0.836	0.914	17.295	-0.178	-0.178	0.000	0.000	0.000	0.000
17	I	17	CYS	0	-0.009	0.004	18.045	-0.019	-0.019	0.000	0.000	0.000	0.000
18	I	18	GLN	0	-0.036	-0.021	20.942	-0.004	-0.004	0.000	0.000	0.000	0.000
19	I	19	GLU	-1	-0.745	-0.836	23.025	0.111	0.111	0.000	0.000	0.000	0.000
20	I	20	LEU	0	0.001	-0.001	22.832	-0.008	-0.008	0.000	0.000	0.000	0.000
21	I	21	LEU	0	-0.014	-0.002	24.283	-0.008	-0.008	0.000	0.000	0.000	0.000
22	I	22	GLU	-1	-0.908	-0.984	26.373	0.064	0.064	0.000	0.000	0.000	0.000
23	I	23	GLN	0	-0.037	-0.007	28.838	-0.002	-0.002	0.000	0.000	0.000	0.000
24	I	24	LEU	0	-0.049	-0.008	27.754	-0.004	-0.004	0.000	0.000	0.000	0.000
25	I	25	ASN	0	0.004	-0.020	31.560	-0.005	-0.005	0.000	0.000	0.000	0.000
26	I	26	GLY	0	0.048	0.041	34.719	-0.002	-0.002	0.000	0.000	0.000	0.000
27	I	27	LYS	1	0.929	0.959	33.698	-0.027	-0.027	0.000	0.000	0.000	0.000
28	I	28	ILE	0	0.053	0.033	28.847	-0.004	-0.004	0.000	0.000	0.000	0.000
29	I	29	ASN	0	-0.059	-0.020	32.167	0.004	0.004	0.000	0.000	0.000	0.000
30	I	30	LEU	0	0.042	0.003	28.289	-0.002	-0.002	0.000	0.000	0.000	0.000
31	I	31	THR	0	-0.007	0.013	32.352	-0.001	-0.001	0.000	0.000	0.000	0.000
32	I	32	TYR	0	0.029	0.008	33.173	-0.001	-0.001	0.000	0.000	0.000	0.000
33	I	33	ARG	1	0.985	0.970	35.861	0.000	0.000	0.000	0.000	0.000	0.000
34	I	34	ALA	0	-0.032	0.007	33.211	-0.002	-0.002	0.000	0.000	0.000	0.000
35	I	35	ASP	-1	-0.748	-0.865	30.498	-0.006	-0.006	0.000	0.000	0.000	0.000
36	I	36	PHE	0	-0.036	-0.008	27.734	-0.004	-0.004	0.000	0.000	0.000	0.000
37	I	37	LYS	1	0.858	0.915	28.152	0.009	0.009	0.000	0.000	0.000	0.000
38	I	38	ILE	0	0.001	-0.003	22.220	-0.006	-0.006	0.000	0.000	0.000	0.000
39	I	39	PRO	0	0.006	0.008	21.040	0.003	0.003	0.000	0.000	0.000	0.000
40	I	40	MET	0	0.046	0.028	22.042	0.009	0.009	0.000	0.000	0.000	0.000
41	I	41	GLU	-1	-0.693	-0.842	18.102	-0.063	-0.063	0.000	0.000	0.000	0.000
42	I	42	MET	0	-0.070	-0.017	15.832	0.006	0.006	0.000	0.000	0.000	0.000
43	I	43	THR	0	-0.052	-0.043	18.047	0.025	0.025	0.000	0.000	0.000	0.000
44	I	44	GLU	-1	-0.869	-0.916	18.203	-0.005	-0.005	0.000	0.000	0.000	0.000
45	I	45	LYS	1	0.818	0.918	13.779	-0.113	-0.113	0.000	0.000	0.000	0.000
46	I	46	MET	0	0.026	0.015	11.665	-0.027	-0.027	0.000	0.000	0.000	0.000
47	I	47	GLN	0	0.071	0.026	9.696	0.090	0.090	0.000	0.000	0.000	0.000
48	I	48	LYS	1	0.868	0.925	6.174	-0.492	-0.492	0.000	0.000	0.000	0.000
49	I	49	SER	0	0.009	0.012	4.763	0.160	0.260	-0.001	-0.017	-0.081	0.000
50	I	50	TYR	0	0.063	0.024	5.663	0.048	0.048	0.000	0.000	0.000	0.000
51	I	51	THR	0	-0.039	-0.008	8.559	0.016	0.016	0.000	0.000	0.000	0.000
52	I	52	ALA	0	-0.011	-0.003	4.915	0.027	0.027	0.000	0.000	0.000	0.000
53	I	53	PHE	0	0.005	0.006	5.800	-0.010	-0.010	0.000	0.000	0.000	0.000
54	I	54	ALA	0	0.026	0.011	9.002	0.000	0.000	0.000	0.000	0.000	0.000
55	I	55	ILE	0	-0.018	-0.014	9.385	0.004	0.004	0.000	0.000	0.000	0.000
56	I	56	GLN	0	0.037	0.023	8.886	-0.076	-0.076	0.000	0.000	0.000	0.000
57	I	57	GLU	-1	-0.820	-0.921	10.850	-0.154	-0.154	0.000	0.000	0.000	0.000
58	I	58	MET	0	-0.053	-0.018	13.995	0.014	0.014	0.000	0.000	0.000	0.000
59	I	59	LEU	0	0.021	0.009	11.845	0.001	0.001	0.000	0.000	0.000	0.000
60	I	60	GLN	0	-0.002	0.008	13.939	-0.024	-0.024	0.000	0.000	0.000	0.000
61	I	61	ASN	0	-0.050	-0.044	16.525	0.006	0.006	0.000	0.000	0.000	0.000
62	I	62	VAL	0	-0.020	-0.011	18.626	0.005	0.005	0.000	0.000	0.000	0.000
63	I	63	PHE	0	-0.007	0.003	18.895	0.002	0.002	0.000	0.000	0.000	0.000
64	I	64	LEU	0	-0.015	-0.016	20.734	0.001	0.001	0.000	0.000	0.000	0.000
65	I	65	VAL	0	-0.058	-0.021	22.971	0.002	0.002	0.000	0.000	0.000	0.000
66	I	66	PHE	0	-0.004	-0.011	23.796	0.003	0.003	0.000	0.000	0.000	0.000
67	I	67	ARG	1	0.976	1.010	23.266	0.062	0.062	0.000	0.000	0.000	0.000
68	I	68	ASN	0	-0.109	-0.056	26.811	-0.003	-0.003	0.000	0.000	0.000	0.000
69	I	69	ASN	0	0.078	0.047	29.976	0.006	0.006	0.000	0.000	0.000	0.000
70	I	70	PHE	0	0.080	0.029	30.215	0.000	0.000	0.000	0.000	0.000	0.000
71	I	71	SER	0	0.030	0.010	33.803	0.003	0.003	0.000	0.000	0.000	0.000
72	I	72	SER	0	-0.068	-0.050	37.090	0.003	0.003	0.000	0.000	0.000	0.000
73	I	73	THR	0	-0.062	-0.056	34.018	0.002	0.002	0.000	0.000	0.000	0.000
74	I	74	GLY	0	0.007	0.013	37.189	0.002	0.002	0.000	0.000	0.000	0.000
75	I	75	TRP	0	-0.027	-0.010	30.057	0.002	0.002	0.000	0.000	0.000	0.000
76	I	76	ASN	0	0.067	0.027	33.522	-0.003	-0.003	0.000	0.000	0.000	0.000
77	I	77	GLU	-1	-0.857	-0.942	31.836	0.013	0.013	0.000	0.000	0.000	0.000
78	I	78	THR	0	0.040	0.016	30.369	0.001	0.001	0.000	0.000	0.000	0.000
79	I	79	ILE	0	-0.075	-0.039	28.249	0.005	0.005	0.000	0.000	0.000	0.000
80	I	80	VAL	0	0.021	0.022	26.927	0.004	0.004	0.000	0.000	0.000	0.000
81	I	81	VAL	0	0.020	0.024	25.551	-0.001	-0.001	0.000	0.000	0.000	0.000
82	I	82	ARG	1	0.944	0.963	24.516	-0.057	-0.057	0.000	0.000	0.000	0.000
83	I	83	LEU	0	-0.017	0.005	21.404	0.008	0.008	0.000	0.000	0.000	0.000
84	I	84	LEU	0	-0.016	-0.028	20.964	0.001	0.001	0.000	0.000	0.000	0.000
85	I	85	ASP	-1	-0.902	-0.943	20.352	0.039	0.039	0.000	0.000	0.000	0.000
86	I	86	GLU	-1	-0.779	-0.896	17.786	0.131	0.131	0.000	0.000	0.000	0.000
87	I	87	LEU	0	-0.006	-0.004	16.471	0.008	0.008	0.000	0.000	0.000	0.000
88	I	88	HIS	0	-0.010	0.004	15.458	-0.019	-0.019	0.000	0.000	0.000	0.000
89	I	89	GLN	0	-0.012	-0.026	15.040	-0.002	-0.002	0.000	0.000	0.000	0.000
90	I	90	GLN	0	-0.027	-0.024	11.906	-0.010	-0.010	0.000	0.000	0.000	0.000
91	I	91	THR	0	-0.037	-0.015	10.442	-0.014	-0.014	0.000	0.000	0.000	0.000
92	I	92	VAL	0	-0.011	-0.008	10.694	-0.064	-0.064	0.000	0.000	0.000	0.000
93	I	93	PHE	0	0.028	0.011	7.053	-0.033	-0.033	0.000	0.000	0.000	0.000
94	I	94	LEU	0	-0.031	-0.018	5.918	-0.056	-0.056	0.000	0.000	0.000	0.000
95	I	95	LYS	1	0.874	0.934	6.273	0.067	0.067	0.000	0.000	0.000	0.000
96	I	96	THR	0	0.009	0.018	7.879	-0.129	-0.129	0.000	0.000	0.000	0.000
97	I	97	VAL	0	0.021	0.011	2.477	-0.984	-0.502	0.873	-0.205	-1.150	-0.001
98	I	98	LEU	0	-0.086	-0.055	2.390	-4.275	-2.205	1.648	-1.351	-2.368	-0.011
99	I	99	GLU	-1	-0.928	-0.954	3.485	-0.958	-1.067	0.003	0.197	-0.091	0.000
100	I	100	GLU	-1	-0.915	-0.963	2.909	-15.089	-10.497	0.598	-2.668	-2.523	-0.027
101	I	101	LYS	1	0.818	0.901	3.146	2.167	2.761	0.031	-0.092	-0.533	0.000
102	I	102	GLN	0	0.028	0.028	6.707	0.430	0.430	0.000	0.000	0.000	0.000
103	I	103	GLU	-1	-0.882	-0.951	9.426	-0.538	-0.538	0.000	0.000	0.000	0.000
104	I	104	GLU	-1	-0.812	-0.901	7.640	-1.112	-1.112	0.000	0.000	0.000	0.000
105	I	105	ARG	1	0.867	0.919	7.214	0.897	0.897	0.000	0.000	0.000	0.000
106	I	106	LEU	0	0.020	-0.002	10.504	0.118	0.118	0.000	0.000	0.000	0.000
107	I	107	THR	0	0.010	0.021	13.684	0.084	0.084	0.000	0.000	0.000	0.000
108	I	108	TRP	0	0.012	0.000	11.863	0.068	0.068	0.000	0.000	0.000	0.000
109	I	109	GLU	-1	-0.864	-0.918	13.497	-0.234	-0.234	0.000	0.000	0.000	0.000
110	I	110	MET	0	-0.045	-0.021	15.776	0.047	0.047	0.000	0.000	0.000	0.000
111	I	111	SER	0	-0.024	-0.010	15.764	0.027	0.027	0.000	0.000	0.000	0.000
112	I	112	SER	0	0.068	0.010	18.205	0.008	0.008	0.000	0.000	0.000	0.000
113	I	113	THR	0	0.004	0.001	15.715	0.009	0.009	0.000	0.000	0.000	0.000
114	I	114	ALA	0	0.005	0.020	15.813	0.021	0.021	0.000	0.000	0.000	0.000
115	I	115	LEU	0	0.017	0.002	17.512	0.016	0.016	0.000	0.000	0.000	0.000
116	I	116	HIS	0	-0.080	-0.061	21.038	0.012	0.012	0.000	0.000	0.000	0.000
117	I	117	LEU	0	0.011	-0.007	15.483	0.014	0.014	0.000	0.000	0.000	0.000
118	I	118	LYS	1	0.833	0.923	16.931	0.215	0.215	0.000	0.000	0.000	0.000
119	I	119	SER	0	-0.009	0.005	21.490	0.013	0.013	0.000	0.000	0.000	0.000
120	I	120	TYR	0	-0.078	-0.059	21.730	0.009	0.009	0.000	0.000	0.000	0.000
121	I	121	TYR	0	0.060	-0.002	18.456	0.007	0.007	0.000	0.000	0.000	0.000
122	I	122	TRP	0	0.021	0.012	23.889	0.008	0.008	0.000	0.000	0.000	0.000
123	I	123	ARG	1	0.842	0.912	26.135	0.050	0.050	0.000	0.000	0.000	0.000
124	I	124	VAL	0	0.003	0.016	25.350	0.004	0.004	0.000	0.000	0.000	0.000
125	I	125	GLN	0	0.058	0.036	24.604	0.008	0.008	0.000	0.000	0.000	0.000
126	I	126	ARG	1	0.874	0.952	28.726	0.050	0.050	0.000	0.000	0.000	0.000
127	I	127	TYR	0	0.012	0.008	31.299	0.002	0.002	0.000	0.000	0.000	0.000
128	I	128	LEU	0	0.024	0.008	29.287	0.002	0.002	0.000	0.000	0.000	0.000
129	I	129	LYS	1	0.951	0.986	32.783	0.048	0.048	0.000	0.000	0.000	0.000
130	I	130	LEU	0	-0.033	-0.011	34.719	0.001	0.001	0.000	0.000	0.000	0.000
131	I	131	MET	0	-0.056	-0.025	36.201	0.001	0.001	0.000	0.000	0.000	0.000
132	I	132	LYS	1	0.938	0.960	37.701	0.022	0.022	0.000	0.000	0.000	0.000
133	I	133	TYR	0	-0.016	-0.002	31.467	0.001	0.001	0.000	0.000	0.000	0.000
134	I	134	ASN	0	0.052	0.058	35.861	0.005	0.005	0.000	0.000	0.000	0.000
135	I	135	SER	0	0.115	0.035	36.457	0.000	0.000	0.000	0.000	0.000	0.000
136	I	136	TYR	0	0.008	0.011	36.591	0.003	0.003	0.000	0.000	0.000	0.000
137	I	137	ALA	0	-0.016	-0.014	34.684	0.001	0.001	0.000	0.000	0.000	0.000
138	I	138	TRP	0	0.022	0.003	28.336	0.001	0.001	0.000	0.000	0.000	0.000
139	I	139	MET	0	-0.016	0.009	31.624	0.004	0.004	0.000	0.000	0.000	0.000
140	I	140	VAL	0	-0.070	-0.026	31.896	0.003	0.003	0.000	0.000	0.000	0.000
141	I	141	VAL	0	0.027	-0.005	27.320	0.002	0.002	0.000	0.000	0.000	0.000
142	I	142	ARG	1	0.825	0.939	27.480	-0.030	-0.030	0.000	0.000	0.000	0.000
143	I	143	ALA	0	0.012	0.003	27.169	0.006	0.006	0.000	0.000	0.000	0.000
144	I	144	GLU	-1	-0.760	-0.849	25.475	0.007	0.007	0.000	0.000	0.000	0.000
145	I	145	ILE	0	0.011	0.007	21.972	0.002	0.002	0.000	0.000	0.000	0.000
146	I	146	PHE	0	-0.002	0.007	22.442	0.007	0.007	0.000	0.000	0.000	0.000
147	I	147	ARG	1	0.887	0.924	23.079	-0.006	-0.006	0.000	0.000	0.000	0.000
148	I	148	ASN	0	-0.015	-0.014	19.527	-0.002	-0.002	0.000	0.000	0.000	0.000
149	I	149	PHE	0	0.068	0.025	18.509	0.010	0.010	0.000	0.000	0.000	0.000
150	I	150	LEU	0	-0.015	-0.001	18.580	0.018	0.018	0.000	0.000	0.000	0.000
151	I	151	ILE	0	-0.051	-0.024	17.460	0.014	0.014	0.000	0.000	0.000	0.000
152	I	152	ILE	0	0.051	0.030	13.281	0.011	0.011	0.000	0.000	0.000	0.000
153	I	153	ARG	1	0.974	0.989	14.171	-0.127	-0.127	0.000	0.000	0.000	0.000
154	I	154	ARG	1	0.933	0.996	15.733	-0.040	-0.040	0.000	0.000	0.000	0.000
155	I	155	LEU	0	0.061	0.026	12.466	0.020	0.020	0.000	0.000	0.000	0.000
156	I	156	THR	0	0.024	0.013	11.031	0.036	0.036	0.000	0.000	0.000	0.000
157	I	157	ARG	1	0.840	0.919	11.860	-0.031	-0.031	0.000	0.000	0.000	0.000
158	I	158	ASN	0	-0.047	-0.037	11.374	0.011	0.011	0.000	0.000	0.000	0.000
159	I	159	PHE	0	0.013	0.020	6.263	0.027	0.027	0.000	0.000	0.000	0.000
160	I	160	GLN	0	-0.087	-0.029	8.470	0.121	0.121	0.000	0.000	0.000	0.000
161	I	161	ASN	0	0.110	0.069	9.725	0.020	0.020	0.000	0.000	0.000	0.000

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