FMO DATABASE

FMODB ID: M35GZ

Calculation Name: 2W51-A-Xray372

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: 2023-06-20

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1157096.085066
FMO2-HF: Nuclear repulsion	1100721.453052
FMO2-HF: Total energy	-56374.632014
FMO2-MP2: Total energy	-56535.477418

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.
-8.112	-2.778	0.427	-2.533	-3.229	-0.012

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 : 0.022 / q_NPA : 0.002

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	0.029	0.020	3.808	-2.434	-1.011	-0.013	-0.766	-0.645	0.003
4	A	4	GLY	0	0.031	0.012	6.569	0.451	0.451	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.928	-0.979	3.781	3.817	3.988	0.000	-0.023	-0.148	0.000
6	A	6	CYS	0	-0.086	-0.054	5.770	-0.577	-0.577	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.839	-0.914	7.377	-0.278	-0.278	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.005	0.002	9.464	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.009	-0.004	6.597	0.170	0.170	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.039	0.004	4.950	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.029	-0.009	9.474	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.020	0.000	12.714	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.036	0.006	11.702	0.016	0.016	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.017	0.026	13.212	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.875	0.927	14.202	0.208	0.208	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.004	0.024	17.035	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.037	-0.036	15.634	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.019	-0.030	17.843	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.797	-0.879	19.865	-0.132	-0.132	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.058	-0.025	19.876	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.890	0.947	18.453	0.331	0.331	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.886	-0.920	23.911	-0.187	-0.187	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	-0.972	-0.980	27.171	-0.129	-0.129	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.067	-0.020	24.982	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.007	-0.011	26.116	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.013	-0.006	19.474	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.007	0.005	24.130	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.001	0.004	22.232	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.069	0.026	23.281	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.033	0.026	25.971	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.006	-0.005	19.664	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.901	-0.968	22.519	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.005	-0.003	23.512	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.853	-0.943	23.862	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.036	-0.007	18.026	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.021	0.001	22.053	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.802	0.895	24.609	0.086	0.086	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.054	0.035	19.267	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	CYS	0	0.017	-0.004	16.627	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.832	0.919	23.128	0.048	0.048	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.965	-0.966	22.593	-0.096	-0.096	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.001	0.026	21.316	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.955	0.963	22.898	0.035	0.035	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.043	0.016	21.772	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.913	0.931	16.125	-0.139	-0.139	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.743	-0.840	17.138	-0.090	-0.090	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.008	0.007	18.322	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.925	0.965	18.945	-0.114	-0.114	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.007	0.008	12.859	0.018	0.018	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.022	-0.001	19.369	0.004	0.004	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.003	-0.006	16.176	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.064	-0.026	14.596	0.008	0.008	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.024	-0.023	17.326	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.026	-0.005	20.221	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.009	-0.014	21.997	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.869	-0.938	24.831	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.956	-0.959	28.636	0.030	0.030	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.021	-0.020	26.192	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.073	0.060	22.490	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.007	-0.011	21.799	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.936	0.964	22.208	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	0.114	0.080	17.051	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.059	-0.035	18.408	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.961	-0.981	13.912	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.039	0.002	13.758	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.015	-0.008	15.430	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.956	0.979	17.946	0.066	0.066	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.031	-0.011	13.489	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.050	0.022	14.865	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.019	-0.009	16.601	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	HIS	0	-0.079	-0.029	17.241	0.009	0.009	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.019	0.009	16.490	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.037	-0.002	10.626	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.035	0.009	8.830	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.105	0.027	9.855	-0.070	-0.070	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.886	-0.941	4.901	-1.382	-1.382	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.825	0.917	3.243	1.397	1.712	0.008	-0.064	-0.260	0.000
80	A	81	ILE	0	-0.031	-0.021	6.971	0.184	0.184	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.881	-0.919	2.651	-6.573	-3.164	0.433	-1.680	-2.162	-0.015
82	A	84	LYS	1	0.815	0.899	5.037	0.874	0.890	-0.001	0.000	-0.014	0.000
83	A	85	LEU	0	-0.001	-0.002	8.393	0.155	0.155	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.988	1.006	6.118	-2.913	-2.913	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.884	0.942	9.027	-0.407	-0.407	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.889	0.962	11.122	-0.134	-0.134	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.814	-0.912	13.017	0.249	0.249	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.004	0.002	12.241	0.037	0.037	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.016	-0.006	11.976	0.082	0.082	0.000	0.000	0.000	0.000
90	A	92	ILE	0	0.002	0.014	10.455	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.932	-0.952	9.367	0.635	0.635	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.103	-0.032	12.225	-0.059	-0.059	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.934	0.959	9.396	-0.663	-0.663	0.000	0.000	0.000	0.000
94	A	97	TYR	0	-0.008	-0.036	13.453	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.912	-0.944	16.273	0.086	0.086	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.829	0.905	14.569	-0.023	-0.023	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	-0.041	24.113	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.836	-0.862	26.407	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.003	-0.007	28.863	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.050	-0.013	29.660	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.085	-0.068	28.630	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.038	0.024	31.944	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.781	-0.860	33.800	0.030	0.030	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.042	0.022	28.549	0.007	0.007	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.868	0.926	27.082	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.914	0.925	30.245	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.007	-0.016	30.069	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.960	0.983	23.879	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.039	0.016	29.436	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.922	0.962	32.310	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.835	-0.920	26.975	0.034	0.034	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.038	-0.017	28.211	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.816	0.891	31.071	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.798	0.919	31.370	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.036	-0.030	26.828	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.040	-0.010	31.175	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.872	-0.913	34.104	0.006	0.006	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.748	-0.872	35.949	0.007	0.007	0.000	0.000	0.000	0.000
120	A	123	TRP	0	0.048	0.029	38.001	0.004	0.004	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.037	-0.039	39.540	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.898	-0.957	40.516	0.027	0.027	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.033	-0.015	42.926	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	CYS	0	-0.044	-0.009	39.452	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.938	0.956	40.593	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	129	GLY	0	-0.023	-0.014	39.509	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.046	0.018	38.327	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.884	-0.932	39.298	0.005	0.005	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.856	0.941	40.067	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.022	-0.028	36.217	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.928	-0.950	38.212	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	TYR	0	-0.043	-0.018	39.980	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	ILE	0	-0.054	-0.007	38.190	-0.001	-0.001	0.000	0.000	0.000	0.000

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