FMO DATABASE

FMODB ID: YY4Z2

Calculation Name: 2XBZ-B-Xray372

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: 2023-06-19

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	138
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1116541.123291
FMO2-HF: Nuclear repulsion	1060481.478187
FMO2-HF: Total energy	-56059.645104
FMO2-MP2: Total energy	-56225.187174

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:48:GLN)

Summations of interaction energy for fragment #1(B:48:GLN)

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.
-2.187	-25.515	15.814	17.703	-10.192	0.025

Interaction energy analysis for fragmet #1(B:48:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.071

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	50	TRP	0	-0.010	-0.024	2.377	22.931	1.499	-0.160	23.512	-1.921	-0.016
4	B	51	ARG	1	0.811	0.877	1.828	-29.300	-33.149	14.462	-4.546	-6.067	0.041
5	B	52	LEU	0	0.029	0.013	5.178	-0.666	-0.661	-0.001	-0.003	-0.001	0.000
6	B	53	LEU	0	-0.011	0.015	8.770	0.067	0.067	0.000	0.000	0.000	0.000
7	B	54	ARG	1	0.847	0.919	11.662	-0.733	-0.733	0.000	0.000	0.000	0.000
8	B	55	ASP	-1	-0.754	-0.851	15.281	0.828	0.828	0.000	0.000	0.000	0.000
9	B	56	GLU	-1	-0.827	-0.921	18.181	0.472	0.472	0.000	0.000	0.000	0.000
10	B	57	SER	0	-0.048	-0.051	21.318	-0.060	-0.060	0.000	0.000	0.000	0.000
11	B	58	ALA	0	0.009	0.010	21.605	-0.047	-0.047	0.000	0.000	0.000	0.000
12	B	59	GLN	0	-0.044	-0.022	22.410	-0.026	-0.026	0.000	0.000	0.000	0.000
13	B	60	LEU	0	-0.075	-0.025	17.113	0.012	0.012	0.000	0.000	0.000	0.000
14	B	61	ARG	1	0.975	0.980	19.743	-0.620	-0.620	0.000	0.000	0.000	0.000
15	B	62	ILE	0	0.046	0.011	14.874	0.088	0.088	0.000	0.000	0.000	0.000
16	B	63	ALA	0	0.048	0.019	16.140	0.129	0.129	0.000	0.000	0.000	0.000
17	B	64	ASP	-1	-0.812	-0.895	17.170	0.935	0.935	0.000	0.000	0.000	0.000
18	B	65	VAL	0	-0.029	-0.010	12.907	0.111	0.111	0.000	0.000	0.000	0.000
19	B	66	LEU	0	0.002	0.011	11.825	0.447	0.447	0.000	0.000	0.000	0.000
20	B	67	GLN	0	-0.062	-0.035	12.932	0.002	0.002	0.000	0.000	0.000	0.000
21	B	68	ARG	1	0.899	0.955	12.793	-1.177	-1.177	0.000	0.000	0.000	0.000
22	B	69	LYS	1	0.922	0.954	7.909	-2.009	-2.009	0.000	0.000	0.000	0.000
23	B	70	GLU	-1	-0.793	-0.895	6.103	6.946	6.946	0.000	0.000	0.000	0.000
24	B	71	GLN	0	-0.041	-0.014	8.637	-0.218	-0.218	0.000	0.000	0.000	0.000
25	B	72	PHE	0	-0.026	-0.013	6.809	-0.388	-0.388	0.000	0.000	0.000	0.000
26	B	73	ARG	1	0.945	0.960	6.214	-0.701	-0.701	0.000	0.000	0.000	0.000
27	B	74	PRO	0	-0.006	-0.012	2.349	-0.532	0.357	1.499	-0.976	-1.413	-0.001
28	B	75	LEU	0	-0.012	0.011	4.048	-0.821	-0.682	0.000	-0.048	-0.092	0.000
29	B	76	ALA	0	0.011	0.007	5.034	-0.838	-0.821	-0.001	-0.001	-0.015	0.000
30	B	77	LYS	1	0.961	0.977	7.571	-0.151	-0.151	0.000	0.000	0.000	0.000
31	B	78	ARG	1	0.937	0.974	7.288	0.931	0.931	0.000	0.000	0.000	0.000
32	B	79	SER	0	0.002	-0.003	10.384	0.031	0.031	0.000	0.000	0.000	0.000
33	B	80	PHE	0	0.008	-0.005	12.137	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	81	ILE	0	0.012	0.007	14.466	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	82	PHE	0	0.010	0.004	13.819	-0.011	-0.011	0.000	0.000	0.000	0.000
36	B	83	PRO	0	0.011	0.001	19.615	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	84	ALA	0	-0.005	-0.003	23.122	0.035	0.035	0.000	0.000	0.000	0.000
38	B	85	SER	0	-0.015	-0.005	23.084	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	86	PRO	0	0.017	0.010	24.376	0.012	0.012	0.000	0.000	0.000	0.000
40	B	87	GLN	0	-0.008	0.022	18.414	0.101	0.101	0.000	0.000	0.000	0.000
41	B	88	ALA	0	0.021	0.006	19.157	-0.018	-0.018	0.000	0.000	0.000	0.000
42	B	89	VAL	0	-0.045	-0.025	13.637	0.084	0.084	0.000	0.000	0.000	0.000
43	B	90	TRP	0	0.025	0.018	12.703	0.045	0.045	0.000	0.000	0.000	0.000
44	B	91	LEU	0	-0.017	-0.016	8.898	0.187	0.187	0.000	0.000	0.000	0.000
45	B	92	GLN	0	-0.026	-0.008	4.855	2.729	2.868	-0.001	-0.002	-0.136	0.000
46	B	93	VAL	0	-0.002	-0.012	6.126	1.338	1.338	0.000	0.000	0.000	0.000
47	B	94	GLN	0	0.018	0.021	3.576	-2.406	-1.642	0.016	-0.233	-0.547	0.001
48	B	95	LEU	0	-0.002	-0.004	6.026	-0.855	-0.855	0.000	0.000	0.000	0.000
49	B	96	PRO	0	0.000	0.012	8.178	-0.074	-0.074	0.000	0.000	0.000	0.000
50	B	97	ALA	0	0.052	0.023	9.826	0.161	0.161	0.000	0.000	0.000	0.000
51	B	98	GLN	0	-0.023	-0.026	12.165	-0.144	-0.144	0.000	0.000	0.000	0.000
52	B	99	LYS	1	0.942	0.969	15.862	0.354	0.354	0.000	0.000	0.000	0.000
53	B	100	VAL	0	0.018	0.011	18.813	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	101	PRO	0	0.036	0.021	19.383	0.032	0.032	0.000	0.000	0.000	0.000
55	B	102	SER	0	-0.031	-0.007	17.250	-0.016	-0.016	0.000	0.000	0.000	0.000
56	B	103	TRP	0	0.061	0.026	18.140	0.042	0.042	0.000	0.000	0.000	0.000
57	B	104	LEU	0	-0.027	0.000	12.401	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	105	TRP	0	0.004	-0.002	15.758	-0.022	-0.022	0.000	0.000	0.000	0.000
59	B	106	ILE	0	0.002	-0.021	15.065	0.042	0.042	0.000	0.000	0.000	0.000
60	B	107	PHE	0	-0.011	0.005	17.511	-0.030	-0.030	0.000	0.000	0.000	0.000
61	B	108	ALA	0	-0.010	-0.015	19.102	0.006	0.006	0.000	0.000	0.000	0.000
62	B	109	PRO	0	0.030	0.031	20.698	0.002	0.002	0.000	0.000	0.000	0.000
63	B	110	ARG	1	0.917	0.934	23.468	-0.191	-0.191	0.000	0.000	0.000	0.000
64	B	111	VAL	0	-0.030	0.004	19.911	0.016	0.016	0.000	0.000	0.000	0.000
65	B	112	GLN	0	0.036	0.027	23.290	0.001	0.001	0.000	0.000	0.000	0.000
66	B	113	TYR	0	-0.017	-0.010	23.716	-0.023	-0.023	0.000	0.000	0.000	0.000
67	B	114	LEU	0	0.019	0.011	18.525	0.051	0.051	0.000	0.000	0.000	0.000
68	B	115	ASP	-1	-0.822	-0.875	19.191	0.609	0.609	0.000	0.000	0.000	0.000
69	B	116	TYR	0	0.001	0.002	15.098	0.115	0.115	0.000	0.000	0.000	0.000
70	B	117	TYR	0	0.054	0.003	15.305	-0.133	-0.133	0.000	0.000	0.000	0.000
71	B	118	LEU	0	-0.027	0.010	13.862	0.223	0.223	0.000	0.000	0.000	0.000
72	B	119	VAL	0	-0.022	-0.025	12.294	-0.097	-0.097	0.000	0.000	0.000	0.000
73	B	120	GLN	0	0.000	-0.009	12.691	0.048	0.048	0.000	0.000	0.000	0.000
74	B	121	ASP	-1	-0.848	-0.919	13.112	0.476	0.476	0.000	0.000	0.000	0.000
75	B	122	GLY	0	-0.069	-0.032	13.478	-0.024	-0.024	0.000	0.000	0.000	0.000
76	B	123	GLN	0	-0.031	-0.010	14.582	-0.042	-0.042	0.000	0.000	0.000	0.000
77	B	124	LEU	0	-0.023	-0.013	16.520	0.110	0.110	0.000	0.000	0.000	0.000
78	B	125	VAL	0	0.010	0.009	17.175	-0.085	-0.085	0.000	0.000	0.000	0.000
79	B	126	ARG	1	0.814	0.879	18.660	-0.543	-0.543	0.000	0.000	0.000	0.000
80	B	127	ASP	-1	-0.837	-0.917	18.874	0.746	0.746	0.000	0.000	0.000	0.000
81	B	128	GLN	0	0.012	0.027	20.626	-0.079	-0.079	0.000	0.000	0.000	0.000
82	B	129	HIS	1	0.808	0.860	21.568	-0.577	-0.577	0.000	0.000	0.000	0.000
83	B	130	THR	0	-0.001	-0.004	22.866	-0.052	-0.052	0.000	0.000	0.000	0.000
84	B	131	GLY	0	0.021	0.016	24.043	0.038	0.038	0.000	0.000	0.000	0.000
85	B	132	GLU	-1	-0.850	-0.935	24.812	0.258	0.258	0.000	0.000	0.000	0.000
86	B	133	SER	0	-0.060	-0.025	27.717	-0.030	-0.030	0.000	0.000	0.000	0.000
87	B	134	ARG	1	0.763	0.854	23.553	-0.539	-0.539	0.000	0.000	0.000	0.000
88	B	135	PRO	0	0.027	0.021	29.745	-0.008	-0.008	0.000	0.000	0.000	0.000
89	B	136	PHE	0	0.010	0.013	25.784	0.030	0.030	0.000	0.000	0.000	0.000
90	B	137	GLN	0	0.023	0.019	22.303	-0.028	-0.028	0.000	0.000	0.000	0.000
91	B	138	GLU	-1	-0.910	-0.953	27.061	0.258	0.258	0.000	0.000	0.000	0.000
92	B	139	ARG	1	0.826	0.893	24.074	-0.261	-0.261	0.000	0.000	0.000	0.000
93	B	140	PRO	0	0.042	0.033	28.531	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	141	LEU	0	0.045	0.030	31.681	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	142	PRO	0	0.019	0.010	32.234	0.016	0.016	0.000	0.000	0.000	0.000
96	B	143	SER	0	0.017	0.015	29.917	-0.016	-0.016	0.000	0.000	0.000	0.000
97	B	144	ARG	1	0.894	0.941	31.614	-0.134	-0.134	0.000	0.000	0.000	0.000
98	B	145	SER	0	0.020	0.002	34.383	-0.011	-0.011	0.000	0.000	0.000	0.000
99	B	146	TYR	0	-0.045	-0.016	35.106	0.001	0.001	0.000	0.000	0.000	0.000
100	B	147	LEU	0	0.016	0.010	32.127	0.000	0.000	0.000	0.000	0.000	0.000
101	B	148	PHE	0	-0.013	-0.023	36.115	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	149	SER	0	-0.011	0.003	35.093	0.002	0.002	0.000	0.000	0.000	0.000
103	B	150	LEU	0	0.039	0.018	36.967	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	151	PRO	0	-0.020	0.001	38.801	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	152	VAL	0	0.039	0.013	38.209	0.003	0.003	0.000	0.000	0.000	0.000
106	B	153	ASP	-1	-0.853	-0.940	40.623	-0.035	-0.035	0.000	0.000	0.000	0.000
107	B	154	GLY	0	-0.033	-0.016	43.395	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	155	LYS	1	0.848	0.927	46.369	0.030	0.030	0.000	0.000	0.000	0.000
109	B	156	PRO	0	0.009	0.006	47.231	0.002	0.002	0.000	0.000	0.000	0.000
110	B	157	MET	0	0.045	0.030	43.270	0.000	0.000	0.000	0.000	0.000	0.000
111	B	158	THR	0	-0.069	-0.037	48.671	0.002	0.002	0.000	0.000	0.000	0.000
112	B	159	LEU	0	0.021	0.019	44.119	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	160	TYR	0	0.027	0.006	47.705	0.001	0.001	0.000	0.000	0.000	0.000
114	B	161	VAL	0	0.034	0.013	45.131	0.000	0.000	0.000	0.000	0.000	0.000
115	B	162	ARG	1	0.908	0.971	47.780	-0.032	-0.032	0.000	0.000	0.000	0.000
116	B	163	MET	0	0.045	0.023	46.828	0.003	0.003	0.000	0.000	0.000	0.000
117	B	164	THR	0	-0.036	-0.051	48.778	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	165	SER	0	-0.003	0.006	48.753	0.003	0.003	0.000	0.000	0.000	0.000
119	B	166	ASN	0	0.026	0.011	49.989	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	167	HIS	0	0.007	0.023	47.541	0.001	0.001	0.000	0.000	0.000	0.000
121	B	168	PRO	0	0.016	-0.008	50.147	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	169	LEU	0	-0.004	-0.003	49.098	0.003	0.003	0.000	0.000	0.000	0.000
123	B	170	MET	0	-0.042	-0.006	44.533	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	171	ALA	0	-0.006	-0.011	44.804	0.001	0.001	0.000	0.000	0.000	0.000
125	B	172	TRP	0	0.010	0.009	42.488	0.000	0.000	0.000	0.000	0.000	0.000
126	B	173	PHE	0	-0.056	-0.041	42.089	0.001	0.001	0.000	0.000	0.000	0.000
127	B	174	ASP	-1	-0.844	-0.913	41.274	0.057	0.057	0.000	0.000	0.000	0.000
128	B	175	GLN	0	-0.080	-0.030	40.832	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	176	ILE	0	-0.033	-0.018	34.749	0.003	0.003	0.000	0.000	0.000	0.000
130	B	177	ASP	-1	-0.821	-0.922	35.046	0.049	0.049	0.000	0.000	0.000	0.000
131	B	178	GLU	-1	-0.926	-0.977	30.285	0.020	0.020	0.000	0.000	0.000	0.000
132	B	179	ALA	0	0.007	0.000	30.881	0.016	0.016	0.000	0.000	0.000	0.000
133	B	180	GLY	0	0.009	0.010	31.665	0.018	0.018	0.000	0.000	0.000	0.000
134	B	181	LEU	0	-0.071	-0.029	29.795	0.011	0.011	0.000	0.000	0.000	0.000
135	B	182	VAL	0	-0.076	-0.033	25.926	0.017	0.017	0.000	0.000	0.000	0.000
136	B	183	GLY	0	-0.020	0.001	27.759	0.029	0.029	0.000	0.000	0.000	0.000
137	B	184	LEU	0	-0.029	-0.027	29.078	-0.009	-0.009	0.000	0.000	0.000	0.000
138	B	185	GLU	-1	-0.841	-0.890	22.773	0.348	0.348	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:48:GLN)