FMO DATABASE

FMODB ID: YQ2K2

Calculation Name: 2XBZ-B-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XBZ

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HUV7

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	139
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1120968.320546
FMO2-HF: Nuclear repulsion	1064758.453684
FMO2-HF: Total energy	-56209.866862
FMO2-MP2: Total energy	-56375.932502

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:47:ACE )

Summations of interaction energy for fragment #1(B:47:ACE )

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.
2.977	3.886	-0.005	-0.37	-0.534	0.001

Interaction energy analysis for fragmet #1(B:47:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.015

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	B	49	ASN	0	0.017	-0.129	3.850	0.693	1.493	-0.005	-0.325	-0.470	0.001
4	B	50	TRP	0	0.019	-0.012	6.612	0.356	0.356	0.000	0.000	0.000	0.000
5	B	51	ARG	1	0.896	0.940	4.900	1.348	1.348	0.000	0.000	0.000	0.000
6	B	52	LEU	0	0.036	0.012	9.641	0.188	0.188	0.000	0.000	0.000	0.000
7	B	53	LEU	0	-0.007	0.016	12.251	-0.041	-0.041	0.000	0.000	0.000	0.000
8	B	54	ARG	1	0.881	0.937	14.995	0.231	0.231	0.000	0.000	0.000	0.000
9	B	55	ASP	-1	-0.761	-0.845	18.258	-0.154	-0.154	0.000	0.000	0.000	0.000
10	B	56	GLU	-1	-0.918	-0.976	21.368	-0.123	-0.123	0.000	0.000	0.000	0.000
11	B	57	SER	0	-0.051	-0.059	24.054	0.012	0.012	0.000	0.000	0.000	0.000
12	B	58	ALA	0	0.005	0.005	25.093	0.009	0.009	0.000	0.000	0.000	0.000
13	B	59	GLN	0	-0.030	-0.014	26.047	0.007	0.007	0.000	0.000	0.000	0.000
14	B	60	LEU	0	-0.088	-0.025	20.761	0.002	0.002	0.000	0.000	0.000	0.000
15	B	61	ARG	1	0.973	0.980	24.575	0.101	0.101	0.000	0.000	0.000	0.000
16	B	62	ILE	0	0.037	0.007	20.856	-0.010	-0.010	0.000	0.000	0.000	0.000
17	B	63	ALA	0	0.032	0.011	21.967	-0.011	-0.011	0.000	0.000	0.000	0.000
18	B	64	ASP	-1	-0.844	-0.923	22.681	-0.136	-0.136	0.000	0.000	0.000	0.000
19	B	65	VAL	0	-0.041	-0.012	18.104	-0.012	-0.012	0.000	0.000	0.000	0.000
20	B	66	LEU	0	-0.022	0.001	17.399	-0.039	-0.039	0.000	0.000	0.000	0.000
21	B	67	GLN	0	-0.024	-0.015	18.382	0.006	0.006	0.000	0.000	0.000	0.000
22	B	68	ARG	1	0.949	0.981	16.784	0.182	0.182	0.000	0.000	0.000	0.000
23	B	69	LYS	1	0.907	0.948	13.101	0.201	0.201	0.000	0.000	0.000	0.000
24	B	70	GLU	-1	-0.814	-0.923	9.146	-0.655	-0.655	0.000	0.000	0.000	0.000
25	B	71	GLN	0	-0.063	-0.024	10.696	-0.044	-0.044	0.000	0.000	0.000	0.000
26	B	72	PHE	0	-0.027	-0.017	10.760	0.011	0.011	0.000	0.000	0.000	0.000
27	B	73	ARG	1	0.931	0.959	8.321	0.254	0.254	0.000	0.000	0.000	0.000
28	B	74	PRO	0	-0.001	-0.006	4.237	0.029	0.138	0.000	-0.045	-0.064	0.000
29	B	75	LEU	0	-0.026	0.001	6.781	0.397	0.397	0.000	0.000	0.000	0.000
30	B	76	ALA	0	0.009	0.004	7.645	-0.110	-0.110	0.000	0.000	0.000	0.000
31	B	77	LYS	1	0.955	0.974	9.410	0.293	0.293	0.000	0.000	0.000	0.000
32	B	78	ARG	1	0.950	0.976	9.890	0.350	0.350	0.000	0.000	0.000	0.000
33	B	79	SER	0	-0.013	-0.005	13.863	0.041	0.041	0.000	0.000	0.000	0.000
34	B	80	PHE	0	0.028	0.003	15.457	-0.034	-0.034	0.000	0.000	0.000	0.000
35	B	81	ILE	0	0.020	0.011	17.830	0.019	0.019	0.000	0.000	0.000	0.000
36	B	82	PHE	0	-0.013	-0.007	16.909	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	83	PRO	0	0.016	0.003	22.668	0.006	0.006	0.000	0.000	0.000	0.000
38	B	84	ALA	0	-0.006	-0.004	26.123	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	85	SER	0	0.005	0.003	25.434	0.003	0.003	0.000	0.000	0.000	0.000
40	B	86	PRO	0	0.019	0.011	27.748	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	87	GLN	0	0.042	0.051	21.328	-0.017	-0.017	0.000	0.000	0.000	0.000
42	B	88	ALA	0	0.010	0.001	23.271	0.002	0.002	0.000	0.000	0.000	0.000
43	B	89	VAL	0	-0.055	-0.025	17.497	-0.017	-0.017	0.000	0.000	0.000	0.000
44	B	90	TRP	0	0.042	0.024	17.265	0.002	0.002	0.000	0.000	0.000	0.000
45	B	91	LEU	0	-0.024	-0.019	13.336	-0.056	-0.056	0.000	0.000	0.000	0.000
46	B	92	GLN	0	-0.017	-0.007	10.771	-0.072	-0.072	0.000	0.000	0.000	0.000
47	B	93	VAL	0	-0.016	-0.014	11.427	-0.153	-0.153	0.000	0.000	0.000	0.000
48	B	94	GLN	0	0.013	0.015	9.514	0.117	0.117	0.000	0.000	0.000	0.000
49	B	95	LEU	0	-0.002	0.002	10.994	-0.018	-0.018	0.000	0.000	0.000	0.000
50	B	96	PRO	0	-0.008	0.007	12.196	0.024	0.024	0.000	0.000	0.000	0.000
51	B	97	ALA	0	0.055	0.026	14.752	-0.007	-0.007	0.000	0.000	0.000	0.000
52	B	98	GLN	0	-0.034	-0.034	16.265	0.009	0.009	0.000	0.000	0.000	0.000
53	B	99	LYS	1	0.942	0.969	18.943	0.030	0.030	0.000	0.000	0.000	0.000
54	B	100	VAL	0	0.009	0.007	22.422	0.007	0.007	0.000	0.000	0.000	0.000
55	B	101	PRO	0	0.052	0.032	23.233	-0.011	-0.011	0.000	0.000	0.000	0.000
56	B	102	SER	0	-0.046	-0.017	20.794	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	103	TRP	0	0.089	0.045	22.065	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	104	LEU	0	-0.026	-0.003	17.298	-0.017	-0.017	0.000	0.000	0.000	0.000
59	B	105	TRP	0	0.002	-0.001	19.801	0.011	0.011	0.000	0.000	0.000	0.000
60	B	106	ILE	0	0.000	-0.021	19.659	-0.023	-0.023	0.000	0.000	0.000	0.000
61	B	107	PHE	0	-0.020	-0.002	21.941	0.016	0.016	0.000	0.000	0.000	0.000
62	B	108	ALA	0	-0.003	-0.014	23.192	-0.010	-0.010	0.000	0.000	0.000	0.000
63	B	109	PRO	0	0.020	0.033	24.864	0.007	0.007	0.000	0.000	0.000	0.000
64	B	110	ARG	1	0.929	0.938	27.378	0.081	0.081	0.000	0.000	0.000	0.000
65	B	111	VAL	0	-0.022	0.010	24.220	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	112	GLN	0	0.041	0.026	27.612	0.002	0.002	0.000	0.000	0.000	0.000
67	B	113	TYR	0	-0.009	-0.001	28.447	0.007	0.007	0.000	0.000	0.000	0.000
68	B	114	LEU	0	0.012	0.004	23.111	-0.012	-0.012	0.000	0.000	0.000	0.000
69	B	115	ASP	-1	-0.836	-0.894	24.274	-0.121	-0.121	0.000	0.000	0.000	0.000
70	B	116	TYR	0	-0.015	-0.012	20.741	-0.025	-0.025	0.000	0.000	0.000	0.000
71	B	117	TYR	0	0.059	0.003	21.359	0.022	0.022	0.000	0.000	0.000	0.000
72	B	118	LEU	0	-0.028	0.008	20.131	-0.026	-0.026	0.000	0.000	0.000	0.000
73	B	119	VAL	0	-0.025	-0.025	18.636	0.015	0.015	0.000	0.000	0.000	0.000
74	B	120	GLN	0	-0.004	-0.010	19.108	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	121	ASP	-1	-0.846	-0.920	19.780	-0.086	-0.086	0.000	0.000	0.000	0.000
76	B	122	GLY	0	-0.082	-0.036	20.110	0.006	0.006	0.000	0.000	0.000	0.000
77	B	123	GLN	0	-0.019	-0.007	21.052	0.005	0.005	0.000	0.000	0.000	0.000
78	B	124	LEU	0	-0.012	-0.008	22.987	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	125	VAL	0	0.012	0.015	24.032	0.010	0.010	0.000	0.000	0.000	0.000
80	B	126	ARG	1	0.921	0.954	24.839	0.109	0.109	0.000	0.000	0.000	0.000
81	B	127	ASP	-1	-0.862	-0.933	25.050	-0.124	-0.124	0.000	0.000	0.000	0.000
82	B	128	GLN	0	0.034	0.035	26.409	0.010	0.010	0.000	0.000	0.000	0.000
83	B	129	HIS	1	0.794	0.873	27.098	0.109	0.109	0.000	0.000	0.000	0.000
84	B	130	THR	0	0.008	0.006	28.060	0.007	0.007	0.000	0.000	0.000	0.000
85	B	131	GLY	0	0.033	0.021	28.870	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	132	GLU	-1	-0.869	-0.954	29.690	-0.086	-0.086	0.000	0.000	0.000	0.000
87	B	133	SER	0	-0.075	-0.034	32.454	0.005	0.005	0.000	0.000	0.000	0.000
88	B	134	ARG	1	0.784	0.871	28.804	0.113	0.113	0.000	0.000	0.000	0.000
89	B	135	PRO	0	0.021	0.018	34.703	0.000	0.000	0.000	0.000	0.000	0.000
90	B	136	PHE	0	0.007	0.009	30.553	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	137	GLN	0	0.026	0.014	27.313	0.003	0.003	0.000	0.000	0.000	0.000
92	B	138	GLU	-1	-0.915	-0.955	32.172	-0.065	-0.065	0.000	0.000	0.000	0.000
93	B	139	ARG	1	0.837	0.907	29.158	0.083	0.083	0.000	0.000	0.000	0.000
94	B	140	PRO	0	0.055	0.041	33.268	0.003	0.003	0.000	0.000	0.000	0.000
95	B	141	LEU	0	0.050	0.026	36.354	0.004	0.004	0.000	0.000	0.000	0.000
96	B	142	PRO	0	0.010	0.007	36.893	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	143	SER	0	0.012	0.015	34.220	0.002	0.002	0.000	0.000	0.000	0.000
98	B	144	ARG	1	0.897	0.945	35.655	0.058	0.058	0.000	0.000	0.000	0.000
99	B	145	SER	0	0.020	0.000	38.549	0.004	0.004	0.000	0.000	0.000	0.000
100	B	146	TYR	0	-0.043	-0.016	38.976	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	147	LEU	0	0.016	0.012	35.911	0.001	0.001	0.000	0.000	0.000	0.000
102	B	148	PHE	0	-0.014	-0.024	39.566	0.000	0.000	0.000	0.000	0.000	0.000
103	B	149	SER	0	0.002	0.004	37.668	0.000	0.000	0.000	0.000	0.000	0.000
104	B	150	LEU	0	0.026	0.013	39.928	0.002	0.002	0.000	0.000	0.000	0.000
105	B	151	PRO	0	-0.021	0.005	41.506	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	152	VAL	0	0.041	0.016	40.535	0.001	0.001	0.000	0.000	0.000	0.000
107	B	153	ASP	-1	-0.860	-0.946	42.902	-0.015	-0.015	0.000	0.000	0.000	0.000
108	B	154	GLY	0	-0.024	-0.012	45.619	0.001	0.001	0.000	0.000	0.000	0.000
109	B	155	LYS	1	0.857	0.930	48.695	0.012	0.012	0.000	0.000	0.000	0.000
110	B	156	PRO	0	-0.007	-0.001	49.749	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	157	MET	0	0.049	0.034	45.954	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	158	THR	0	-0.060	-0.034	51.340	0.000	0.000	0.000	0.000	0.000	0.000
113	B	159	LEU	0	0.017	0.013	47.359	0.000	0.000	0.000	0.000	0.000	0.000
114	B	160	TYR	0	0.019	0.007	50.849	0.001	0.001	0.000	0.000	0.000	0.000
115	B	161	VAL	0	0.034	0.014	48.577	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	162	ARG	1	0.935	0.984	51.191	0.023	0.023	0.000	0.000	0.000	0.000
117	B	163	MET	0	0.024	0.009	50.556	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	164	THR	0	-0.028	-0.036	52.514	0.002	0.002	0.000	0.000	0.000	0.000
119	B	165	SER	0	-0.010	-0.004	52.546	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	166	ASN	0	0.021	0.009	54.145	0.000	0.000	0.000	0.000	0.000	0.000
121	B	167	HIS	0	0.016	0.025	51.351	0.001	0.001	0.000	0.000	0.000	0.000
122	B	168	PRO	0	0.005	-0.012	54.800	0.001	0.001	0.000	0.000	0.000	0.000
123	B	169	LEU	0	0.000	0.000	53.079	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	170	MET	0	-0.042	-0.005	49.061	0.001	0.001	0.000	0.000	0.000	0.000
125	B	171	ALA	0	-0.005	-0.013	49.105	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	172	TRP	0	0.017	0.015	46.905	0.001	0.001	0.000	0.000	0.000	0.000
127	B	173	PHE	0	-0.067	-0.049	46.204	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	174	ASP	-1	-0.840	-0.908	45.421	-0.028	-0.028	0.000	0.000	0.000	0.000
129	B	175	GLN	0	-0.102	-0.044	44.184	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	176	ILE	0	-0.019	-0.009	38.748	0.000	0.000	0.000	0.000	0.000	0.000
131	B	177	ASP	-1	-0.849	-0.931	39.082	-0.035	-0.035	0.000	0.000	0.000	0.000
132	B	178	GLU	-1	-0.943	-0.990	33.564	-0.038	-0.038	0.000	0.000	0.000	0.000
133	B	179	ALA	0	0.027	0.005	34.699	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	180	GLY	0	0.023	0.022	35.757	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	181	LEU	0	-0.078	-0.032	33.863	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	182	VAL	0	-0.085	-0.037	30.377	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	183	GLY	0	-0.025	-0.006	32.204	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	184	LEU	0	-0.071	-0.050	33.320	0.001	0.001	0.000	0.000	0.000	0.000
139	B	185	GLU	-2	-1.870	-1.924	27.870	-0.163	-0.163	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:47:ACE )