FMO DATABASE

FMODB ID: Q89MY

Calculation Name: 3WU1-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WU1

Chain ID: A

ChEMBL ID:

UniProt ID: P14921

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	123
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-987556.518576
FMO2-HF: Nuclear repulsion	940134.818264
FMO2-HF: Total energy	-47421.700312
FMO2-MP2: Total energy	-47560.067925

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(A:55:LEU )

Summations of interaction energy for fragment #1(A:55:LEU )

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.
-8.115	-1.976	5.857	-3.496	-8.498	-0.009

Interaction energy analysis for fragmet #1(A:55:LEU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / 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	A	57	ASP	-1	-0.882	-0.954	3.812	-0.054	2.433	-0.024	-1.236	-1.227	-0.005
4	A	58	HIS	0	-0.008	0.004	4.738	-0.595	-0.482	0.000	-0.007	-0.106	0.000
5	A	59	PRO	0	-0.023	-0.007	4.410	-0.309	-0.100	0.000	-0.016	-0.192	0.000
6	A	60	GLY	0	-0.003	0.000	4.220	-0.868	-0.607	0.000	-0.034	-0.226	0.000
7	A	61	GLU	-1	-0.950	-0.967	5.808	0.166	0.166	0.000	0.000	0.000	0.000
8	A	62	LEU	0	-0.073	-0.045	2.760	-0.508	0.251	0.182	-0.197	-0.743	-0.001
9	A	63	VAL	0	-0.003	0.011	3.132	-2.065	-0.526	0.376	-0.784	-1.131	-0.007
10	A	64	ARG	1	0.936	0.956	2.194	-2.214	-2.796	5.103	-0.907	-3.614	0.006
11	A	65	THR	0	-0.004	0.007	4.489	-0.150	-0.072	0.000	-0.023	-0.055	0.000
12	A	66	ASP	-1	-0.883	-0.940	8.040	0.177	0.177	0.000	0.000	0.000	0.000
13	A	67	SER	0	0.051	0.019	9.847	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	68	PRO	0	-0.014	-0.018	7.952	0.032	0.032	0.000	0.000	0.000	0.000
15	A	69	ASN	0	0.018	0.016	8.885	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	70	PHE	0	-0.024	-0.020	8.998	0.041	0.041	0.000	0.000	0.000	0.000
17	A	71	LEU	0	0.022	0.028	2.935	-1.383	-0.108	0.220	-0.292	-1.204	-0.002
18	A	72	CYS	0	0.004	0.012	6.216	0.073	0.073	0.000	0.000	0.000	0.000
19	A	73	SER	0	0.011	0.009	6.686	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	74	VAL	0	0.032	0.035	6.855	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	75	LEU	0	-0.035	-0.015	9.181	0.024	0.024	0.000	0.000	0.000	0.000
22	A	76	PRO	0	-0.022	-0.009	12.819	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	77	THR	0	0.071	0.041	15.683	0.009	0.009	0.000	0.000	0.000	0.000
24	A	78	HIS	0	-0.018	-0.004	16.612	0.012	0.012	0.000	0.000	0.000	0.000
25	A	79	TRP	0	0.020	-0.006	19.671	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	80	ARG	1	0.991	0.995	21.612	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	81	CYS	0	-0.032	-0.017	24.439	0.004	0.004	0.000	0.000	0.000	0.000
28	A	82	ASN	0	0.029	0.000	25.496	0.002	0.002	0.000	0.000	0.000	0.000
29	A	83	LYS	1	0.922	0.983	23.895	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	84	THR	0	-0.038	-0.038	21.457	0.000	0.000	0.000	0.000	0.000	0.000
31	A	85	LEU	0	0.003	0.010	16.065	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	86	PRO	0	-0.027	-0.009	16.528	0.007	0.007	0.000	0.000	0.000	0.000
33	A	87	ILE	0	0.092	0.043	13.196	0.005	0.005	0.000	0.000	0.000	0.000
34	A	88	ALA	0	-0.071	-0.044	15.076	0.007	0.007	0.000	0.000	0.000	0.000
35	A	89	PHE	0	0.060	0.026	11.529	0.034	0.034	0.000	0.000	0.000	0.000
36	A	90	LYS	1	0.942	0.960	10.331	-0.330	-0.330	0.000	0.000	0.000	0.000
37	A	91	VAL	0	0.013	0.020	10.150	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	92	VAL	0	0.002	-0.012	6.449	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	93	ALA	0	-0.005	-0.007	8.470	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	94	LEU	0	-0.045	-0.021	4.874	0.090	0.090	0.000	0.000	0.000	0.000
41	A	95	GLY	0	0.033	0.018	8.726	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	96	ASP	-1	-0.900	-0.955	12.394	0.259	0.259	0.000	0.000	0.000	0.000
43	A	97	VAL	0	-0.061	-0.033	13.989	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	98	PRO	0	-0.009	0.005	16.296	0.018	0.018	0.000	0.000	0.000	0.000
45	A	99	ASP	-1	-0.774	-0.905	18.260	0.247	0.247	0.000	0.000	0.000	0.000
46	A	100	GLY	0	-0.063	-0.029	19.800	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	101	THR	0	-0.065	-0.033	18.636	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	102	LEU	0	0.011	0.015	19.598	0.015	0.015	0.000	0.000	0.000	0.000
49	A	103	VAL	0	0.029	0.013	15.678	0.003	0.003	0.000	0.000	0.000	0.000
50	A	104	THR	0	-0.012	0.002	18.856	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	105	VAL	0	0.003	0.001	16.183	0.006	0.006	0.000	0.000	0.000	0.000
52	A	106	MET	0	0.020	0.005	18.359	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	107	ALA	0	0.012	0.005	18.907	0.003	0.003	0.000	0.000	0.000	0.000
54	A	108	GLY	0	0.042	0.012	20.340	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	109	ASN	0	-0.048	-0.043	21.041	0.003	0.003	0.000	0.000	0.000	0.000
56	A	110	ASP	-1	-0.907	-0.957	23.247	0.025	0.025	0.000	0.000	0.000	0.000
57	A	111	GLU	-1	-0.980	-0.986	26.110	0.014	0.014	0.000	0.000	0.000	0.000
58	A	112	ASN	0	-0.026	-0.012	25.775	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	113	TYR	0	0.048	0.030	25.291	0.002	0.002	0.000	0.000	0.000	0.000
60	A	114	SER	0	-0.008	-0.013	24.933	0.005	0.005	0.000	0.000	0.000	0.000
61	A	115	ALA	0	-0.029	-0.006	23.561	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	1116	GLU	-1	-0.893	-0.942	25.013	0.044	0.044	0.000	0.000	0.000	0.000
63	A	117	LEU	0	-0.006	-0.008	20.654	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	118	ARG	1	0.923	0.941	23.693	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	119	ASN	0	-0.033	-0.036	22.944	0.001	0.001	0.000	0.000	0.000	0.000
66	A	120	ALA	0	0.016	0.016	20.817	0.009	0.009	0.000	0.000	0.000	0.000
67	A	121	THR	0	-0.001	-0.015	21.011	0.001	0.001	0.000	0.000	0.000	0.000
68	A	122	ALA	0	-0.033	-0.008	17.913	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	123	ALA	0	0.028	0.011	19.972	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	124	MET	0	-0.029	-0.010	13.242	0.032	0.032	0.000	0.000	0.000	0.000
71	A	125	LYS	1	0.964	0.986	16.342	-0.250	-0.250	0.000	0.000	0.000	0.000
72	A	126	ASN	0	0.001	-0.004	13.792	0.003	0.003	0.000	0.000	0.000	0.000
73	A	127	GLN	0	0.004	0.016	10.795	0.026	0.026	0.000	0.000	0.000	0.000
74	A	128	VAL	0	0.016	0.010	10.056	0.072	0.072	0.000	0.000	0.000	0.000
75	A	129	ALA	0	0.030	0.028	12.532	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	130	ARG	1	0.913	0.949	14.142	-0.190	-0.190	0.000	0.000	0.000	0.000
77	A	131	PHE	0	-0.004	-0.008	14.905	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	132	ASN	0	-0.048	-0.023	17.574	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	133	ASP	-1	-0.777	-0.876	20.490	0.063	0.063	0.000	0.000	0.000	0.000
80	A	134	LEU	0	0.049	0.072	16.966	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	135	ARG	1	0.772	0.879	20.443	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	136	PHE	0	0.070	0.024	17.016	0.001	0.001	0.000	0.000	0.000	0.000
83	A	137	VAL	0	-0.002	0.009	23.015	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	138	GLY	0	0.002	0.003	26.318	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	139	ARG	1	0.925	0.944	25.358	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	140	SER	0	0.024	-0.018	22.926	0.001	0.001	0.000	0.000	0.000	0.000
87	A	141	GLY	0	0.090	0.058	24.915	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	142	ARG	1	0.957	0.956	26.131	0.002	0.002	0.000	0.000	0.000	0.000
89	A	143	GLY	0	-0.054	-0.030	25.119	0.000	0.000	0.000	0.000	0.000	0.000
90	A	144	LYS	1	0.968	1.013	23.104	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	145	SER	0	-0.020	0.016	17.903	0.002	0.002	0.000	0.000	0.000	0.000
92	A	146	PHE	0	-0.007	0.015	19.121	0.001	0.001	0.000	0.000	0.000	0.000
93	A	147	THR	0	-0.001	-0.003	16.080	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	148	LEU	0	-0.049	-0.026	13.635	0.000	0.000	0.000	0.000	0.000	0.000
95	A	149	THR	0	0.033	0.016	15.181	0.005	0.005	0.000	0.000	0.000	0.000
96	A	150	ILE	0	-0.018	-0.014	11.714	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	151	THR	0	0.024	0.019	15.716	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	152	VAL	0	-0.003	-0.009	14.764	0.005	0.005	0.000	0.000	0.000	0.000
99	A	153	PHE	0	-0.023	-0.025	17.992	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	154	THR	0	0.011	0.014	18.344	0.003	0.003	0.000	0.000	0.000	0.000
101	A	155	ASN	0	-0.054	-0.013	21.439	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	156	PRO	0	0.047	0.014	22.192	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	157	PRO	0	0.016	0.007	21.388	0.009	0.009	0.000	0.000	0.000	0.000
104	A	158	GLN	0	-0.014	-0.016	15.812	0.000	0.000	0.000	0.000	0.000	0.000
105	A	159	VAL	0	-0.005	-0.012	16.711	0.006	0.006	0.000	0.000	0.000	0.000
106	A	160	ALA	0	-0.008	0.022	11.364	0.001	0.001	0.000	0.000	0.000	0.000
107	A	161	THR	0	-0.018	-0.022	12.898	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	162	TYR	0	0.015	0.001	10.336	0.019	0.019	0.000	0.000	0.000	0.000
109	A	163	HIS	0	0.039	-0.010	11.929	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	164	ARG	1	0.901	0.956	13.407	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	165	ALA	0	0.017	0.029	13.123	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	166	ILE	0	0.012	0.006	14.171	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	167	LYS	1	0.924	0.990	17.133	0.013	0.013	0.000	0.000	0.000	0.000
114	A	168	ILE	0	-0.007	0.012	20.379	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	169	THR	0	-0.026	-0.043	23.218	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	170	VAL	0	0.019	-0.006	26.741	0.002	0.002	0.000	0.000	0.000	0.000
117	A	171	ASP	-1	-0.884	-0.934	29.321	0.005	0.005	0.000	0.000	0.000	0.000
118	A	172	GLY	0	-0.029	-0.024	25.051	0.001	0.001	0.000	0.000	0.000	0.000
119	A	173	PRO	0	-0.099	-0.049	21.951	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	174	ARG	1	0.882	0.941	25.012	0.005	0.005	0.000	0.000	0.000	0.000
121	A	175	GLU	-1	-0.880	-0.932	28.468	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	176	PRO	0	-0.049	-0.018	30.149	0.003	0.003	0.000	0.000	0.000	0.000
123	A	177	ARG	0	0.034	0.021	32.591	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:LEU )