FMO DATABASE

FMODB ID: 66L2Z

Calculation Name: 2W51-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W51

Chain ID: A

ChEMBL ID:

UniProt ID: P55145

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	134
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1158782.370682
FMO2-HF: Nuclear repulsion	1102388.670469
FMO2-HF: Total energy	-56393.700213
FMO2-MP2: Total energy	-56554.641909

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:1:LEU )

Summations of interaction energy for fragment #1(A:1: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.
-8.111	-2.794	0.436	-2.537	-3.215	-0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.003

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	3	PRO	0	0.030	0.020	3.808	-2.457	-1.065	-0.009	-0.758	-0.625	0.002
4	A	4	GLY	0	0.033	0.012	6.569	0.459	0.459	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.927	-0.978	3.781	3.850	4.025	0.001	-0.024	-0.152	0.000
6	A	93	CYS	0	-0.093	-0.058	5.770	-0.592	-0.592	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.838	-0.912	7.377	-0.275	-0.275	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.004	0.001	9.464	-0.093	-0.093	0.000	0.000	0.000	0.000
9	A	82	CYS	0	-0.008	-0.004	6.597	0.171	0.171	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.038	0.003	4.950	-0.075	-0.075	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.026	-0.008	9.474	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.022	0.001	12.714	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.032	0.004	11.702	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.019	0.028	13.212	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.877	0.928	14.202	0.206	0.206	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.004	0.024	17.034	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.039	-0.037	15.634	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.016	-0.029	17.843	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.799	-0.880	19.865	-0.130	-0.130	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.060	-0.026	19.876	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.887	0.946	18.453	0.330	0.330	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.882	-0.918	23.911	-0.186	-0.186	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.777	0.885	24.807	0.139	0.139	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.973	-0.981	27.171	-0.129	-0.129	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.066	-0.020	24.982	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.008	-0.011	26.116	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.012	-0.006	19.474	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.005	0.005	24.129	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.007	0.002	22.232	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.072	0.028	23.281	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.034	0.026	25.971	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.001	-0.007	19.663	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.892	-0.965	22.519	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.005	-0.003	23.512	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.857	-0.944	23.862	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.032	-0.007	18.026	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.019	0.001	22.053	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.801	0.896	24.609	0.085	0.085	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.056	0.035	19.267	0.001	0.001	0.000	0.000	0.000	0.000
40	A	51	CYS	0	0.014	-0.005	16.627	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.836	0.920	23.128	0.047	0.047	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.970	-0.967	22.593	-0.093	-0.093	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.001	0.027	21.316	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.957	0.963	22.898	0.034	0.034	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.043	0.016	21.772	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.913	0.930	16.125	-0.145	-0.145	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.743	-0.840	17.138	-0.086	-0.086	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.010	0.008	18.322	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.923	0.964	18.945	-0.118	-0.118	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.011	0.008	12.859	0.018	0.018	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.025	-0.002	19.369	0.004	0.004	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.004	-0.006	16.176	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.064	-0.027	14.596	0.007	0.007	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.025	-0.023	17.326	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.030	-0.007	20.221	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.004	-0.013	21.997	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.869	-0.939	24.831	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.957	-0.960	28.636	0.031	0.031	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.022	-0.020	26.191	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.074	0.061	22.491	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.007	-0.012	21.799	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.937	0.963	22.209	0.008	0.008	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.033	0.014	16.013	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.112	0.080	17.051	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.057	-0.034	18.408	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.958	-0.979	13.912	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.034	0.000	13.757	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.015	-0.008	15.430	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.960	0.980	17.946	0.066	0.066	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.032	-0.012	13.489	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.046	0.021	14.865	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.018	-0.009	16.600	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	HIS	0	-0.074	-0.028	17.241	0.008	0.008	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.015	0.008	16.490	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.029	0.000	10.626	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.032	0.007	8.830	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.100	0.025	9.854	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.880	-0.939	4.901	-1.385	-1.385	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.825	0.918	3.244	1.405	1.717	0.009	-0.063	-0.258	0.000
80	A	81	ILE	0	-0.035	-0.022	6.970	0.195	0.195	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.879	-0.918	2.651	-6.556	-3.138	0.435	-1.691	-2.162	-0.015
82	A	84	LYS	1	0.813	0.898	5.037	0.888	0.908	0.000	-0.001	-0.018	0.000
83	A	85	LEU	0	-0.002	-0.003	8.393	0.160	0.160	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.986	1.006	6.119	-2.924	-2.924	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.887	0.943	9.027	-0.408	-0.408	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.885	0.961	11.123	-0.138	-0.138	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.813	-0.912	13.018	0.253	0.253	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.004	0.002	12.242	0.040	0.040	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.017	-0.006	11.976	0.082	0.082	0.000	0.000	0.000	0.000
90	A	92	ILE	0	0.000	0.014	10.455	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.929	-0.951	9.367	0.644	0.644	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.103	-0.031	12.225	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.934	0.958	9.396	-0.681	-0.681	0.000	0.000	0.000	0.000
94	A	97	TYR	0	-0.009	-0.037	13.453	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.910	-0.942	16.273	0.092	0.092	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.827	0.904	14.568	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	100	GLN	0	0.032	0.011	20.828	0.017	0.017	0.000	0.000	0.000	0.000
98	A	101	ILE	0	-0.097	-0.042	24.113	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.838	-0.862	26.407	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.001	-0.008	28.863	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.051	-0.011	29.660	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.084	-0.068	28.631	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.039	0.024	31.944	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.785	-0.863	33.800	0.032	0.032	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.043	0.022	28.547	0.008	0.008	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.869	0.927	27.086	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.927	0.934	30.245	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.011	-0.019	30.064	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.963	0.984	23.884	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.040	0.017	29.436	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.903	0.950	32.312	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.829	-0.920	26.977	0.036	0.036	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.033	-0.015	28.211	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.922	0.966	31.071	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.820	0.921	31.409	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.030	-0.021	26.830	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.045	-0.015	31.175	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.912	-0.923	34.144	0.008	0.008	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.855	-0.935	35.949	0.008	0.008	0.000	0.000	0.000	0.000
120	A	123	TRP	0	0.027	0.018	38.001	0.004	0.004	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.031	-0.042	39.488	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.884	-0.953	40.516	0.029	0.029	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.036	-0.017	42.935	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	130	CYS	0	-0.067	-0.019	39.453	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.897	0.928	40.456	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.026	0.018	39.509	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.071	0.022	38.326	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.874	-0.926	39.298	0.007	0.007	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.836	0.932	40.127	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.004	-0.020	36.256	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.924	-0.947	38.240	0.002	0.002	0.000	0.000	0.000	0.000
132	A	136	TYR	0	-0.054	-0.023	39.980	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	ILE	0	-0.044	-0.016	38.206	0.000	0.000	0.000	0.000	0.000	0.000
134	A	138	NME	0	-0.004	0.012	37.122	-0.002	-0.002	0.000	0.000	0.000	0.000

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