FMO DATABASE

FMODB ID: VR951

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	OptAll
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	-1118154.778342
FMO2-HF: Nuclear repulsion	1062094.596096
FMO2-HF: Total energy	-56060.182246
FMO2-MP2: Total energy	-56225.705227

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.
-21.186	-19.694	17.013	-5.955	-12.551	0.024

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 : 0.045 / q_NPA : 0.017

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	0.069	0.030	2.546	4.282	4.095	2.679	0.494	-2.986	-0.021
4	B	51	ARG	1	0.806	0.882	2.019	-31.737	-31.042	9.783	-4.097	-6.381	0.033
5	B	52	LEU	0	0.003	0.004	5.156	-0.282	-0.276	-0.001	-0.005	0.000	0.000
6	B	53	LEU	0	-0.024	-0.006	8.780	0.071	0.071	0.000	0.000	0.000	0.000
7	B	54	ARG	1	0.843	0.914	11.650	-0.572	-0.572	0.000	0.000	0.000	0.000
8	B	55	ASP	-1	-0.739	-0.853	15.303	0.744	0.744	0.000	0.000	0.000	0.000
9	B	56	GLU	-1	-0.789	-0.865	18.279	0.372	0.372	0.000	0.000	0.000	0.000
10	B	57	SER	0	-0.055	-0.047	21.397	-0.053	-0.053	0.000	0.000	0.000	0.000
11	B	58	ALA	0	0.000	0.001	21.484	-0.035	-0.035	0.000	0.000	0.000	0.000
12	B	59	GLN	0	-0.026	-0.009	22.339	-0.029	-0.029	0.000	0.000	0.000	0.000
13	B	60	LEU	0	-0.061	-0.015	17.145	0.018	0.018	0.000	0.000	0.000	0.000
14	B	61	ARG	1	0.912	0.942	19.622	-0.569	-0.569	0.000	0.000	0.000	0.000
15	B	62	ILE	0	0.052	0.020	14.823	0.106	0.106	0.000	0.000	0.000	0.000
16	B	63	ALA	0	0.050	0.017	15.927	0.145	0.145	0.000	0.000	0.000	0.000
17	B	64	ASP	-1	-0.785	-0.876	17.249	0.872	0.872	0.000	0.000	0.000	0.000
18	B	65	VAL	0	-0.003	-0.006	12.540	0.124	0.124	0.000	0.000	0.000	0.000
19	B	66	LEU	0	0.005	0.007	11.741	0.419	0.419	0.000	0.000	0.000	0.000
20	B	67	GLN	0	-0.060	-0.033	12.751	0.060	0.060	0.000	0.000	0.000	0.000
21	B	68	ARG	1	0.850	0.928	12.574	-1.126	-1.126	0.000	0.000	0.000	0.000
22	B	69	LYS	1	0.929	0.974	7.392	-2.276	-2.276	0.000	0.000	0.000	0.000
23	B	70	GLU	-1	-0.791	-0.890	5.645	8.257	8.257	0.000	0.000	0.000	0.000
24	B	71	GLN	0	-0.007	0.004	8.100	-0.422	-0.422	0.000	0.000	0.000	0.000
25	B	72	PHE	0	-0.027	-0.009	6.743	-0.505	-0.505	0.000	0.000	0.000	0.000
26	B	73	ARG	1	0.928	0.959	6.093	-0.468	-0.468	0.000	0.000	0.000	0.000
27	B	74	PRO	0	-0.002	-0.004	1.861	0.171	-0.219	4.519	-1.942	-2.187	0.010
28	B	75	LEU	0	-0.021	-0.010	3.740	-0.448	-0.162	0.002	-0.107	-0.182	0.000
29	B	76	ALA	0	0.012	0.007	5.299	-0.832	-0.832	0.000	0.000	0.000	0.000
30	B	77	LYS	1	0.952	0.977	7.741	0.233	0.233	0.000	0.000	0.000	0.000
31	B	78	ARG	1	0.922	0.976	7.406	1.218	1.218	0.000	0.000	0.000	0.000
32	B	79	SER	0	0.022	0.001	9.980	0.097	0.097	0.000	0.000	0.000	0.000
33	B	80	PHE	0	0.000	-0.002	11.662	-0.071	-0.071	0.000	0.000	0.000	0.000
34	B	81	ILE	0	0.020	0.005	13.870	0.004	0.004	0.000	0.000	0.000	0.000
35	B	82	PHE	0	0.003	0.000	13.451	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	83	PRO	0	0.020	0.003	19.321	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	84	ALA	0	-0.008	0.004	22.586	0.030	0.030	0.000	0.000	0.000	0.000
38	B	85	SER	0	-0.027	-0.031	22.533	-0.008	-0.008	0.000	0.000	0.000	0.000
39	B	86	PRO	0	0.024	0.004	24.259	0.004	0.004	0.000	0.000	0.000	0.000
40	B	87	GLN	0	-0.032	0.000	18.124	0.078	0.078	0.000	0.000	0.000	0.000
41	B	88	ALA	0	0.040	0.030	19.119	-0.020	-0.020	0.000	0.000	0.000	0.000
42	B	89	VAL	0	-0.046	-0.039	13.562	0.040	0.040	0.000	0.000	0.000	0.000
43	B	90	TRP	0	0.020	0.022	12.990	0.035	0.035	0.000	0.000	0.000	0.000
44	B	91	LEU	0	-0.021	-0.017	8.928	0.076	0.076	0.000	0.000	0.000	0.000
45	B	92	GLN	0	-0.034	-0.018	4.571	3.223	3.419	-0.001	-0.006	-0.189	0.000
46	B	93	VAL	0	0.009	-0.013	5.901	0.448	0.448	0.000	0.000	0.000	0.000
47	B	94	GLN	0	0.047	0.038	3.427	-2.930	-2.044	0.032	-0.292	-0.626	0.002
48	B	95	LEU	0	0.001	0.002	6.194	-1.005	-1.005	0.000	0.000	0.000	0.000
49	B	96	PRO	0	0.004	0.016	8.552	0.011	0.011	0.000	0.000	0.000	0.000
50	B	97	ALA	0	0.049	0.016	10.270	0.124	0.124	0.000	0.000	0.000	0.000
51	B	98	GLN	0	-0.045	-0.023	12.663	-0.159	-0.159	0.000	0.000	0.000	0.000
52	B	99	LYS	1	0.964	0.968	16.123	0.426	0.426	0.000	0.000	0.000	0.000
53	B	100	VAL	0	0.020	0.018	19.188	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	101	PRO	0	0.029	0.015	19.643	0.021	0.021	0.000	0.000	0.000	0.000
55	B	102	SER	0	-0.029	-0.004	16.473	-0.028	-0.028	0.000	0.000	0.000	0.000
56	B	103	TRP	0	0.068	0.023	17.351	0.042	0.042	0.000	0.000	0.000	0.000
57	B	104	LEU	0	-0.036	-0.011	11.660	-0.047	-0.047	0.000	0.000	0.000	0.000
58	B	105	TRP	0	0.013	0.008	14.976	0.020	0.020	0.000	0.000	0.000	0.000
59	B	106	ILE	0	-0.006	-0.018	14.852	0.024	0.024	0.000	0.000	0.000	0.000
60	B	107	PHE	0	-0.025	-0.003	17.189	-0.015	-0.015	0.000	0.000	0.000	0.000
61	B	108	ALA	0	0.006	-0.007	18.379	0.001	0.001	0.000	0.000	0.000	0.000
62	B	109	PRO	0	0.025	0.023	20.167	0.015	0.015	0.000	0.000	0.000	0.000
63	B	110	ARG	1	0.916	0.936	23.027	-0.100	-0.100	0.000	0.000	0.000	0.000
64	B	111	VAL	0	-0.044	-0.005	19.693	0.016	0.016	0.000	0.000	0.000	0.000
65	B	112	GLN	0	0.020	0.015	23.065	0.013	0.013	0.000	0.000	0.000	0.000
66	B	113	TYR	0	-0.009	-0.002	23.763	-0.011	-0.011	0.000	0.000	0.000	0.000
67	B	114	LEU	0	0.007	0.005	18.221	0.033	0.033	0.000	0.000	0.000	0.000
68	B	115	ASP	-1	-0.812	-0.872	19.134	0.485	0.485	0.000	0.000	0.000	0.000
69	B	116	TYR	0	-0.001	0.000	14.297	0.077	0.077	0.000	0.000	0.000	0.000
70	B	117	TYR	0	0.041	-0.004	15.305	-0.092	-0.092	0.000	0.000	0.000	0.000
71	B	118	LEU	0	-0.013	0.017	14.323	0.166	0.166	0.000	0.000	0.000	0.000
72	B	119	VAL	0	-0.009	-0.021	12.582	-0.064	-0.064	0.000	0.000	0.000	0.000
73	B	120	GLN	0	-0.001	-0.004	12.753	0.115	0.115	0.000	0.000	0.000	0.000
74	B	121	ASP	-1	-0.852	-0.922	13.347	0.445	0.445	0.000	0.000	0.000	0.000
75	B	122	GLY	0	-0.054	-0.018	13.577	-0.031	-0.031	0.000	0.000	0.000	0.000
76	B	123	GLN	0	-0.038	-0.024	14.764	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	124	LEU	0	-0.036	-0.020	16.828	0.083	0.083	0.000	0.000	0.000	0.000
78	B	125	VAL	0	0.003	0.004	17.542	-0.073	-0.073	0.000	0.000	0.000	0.000
79	B	126	ARG	1	0.843	0.892	19.039	-0.411	-0.411	0.000	0.000	0.000	0.000
80	B	127	ASP	-1	-0.860	-0.915	18.988	0.618	0.618	0.000	0.000	0.000	0.000
81	B	128	GLN	0	0.018	0.017	20.653	-0.070	-0.070	0.000	0.000	0.000	0.000
82	B	129	HIS	1	0.812	0.867	21.459	-0.461	-0.461	0.000	0.000	0.000	0.000
83	B	130	THR	0	0.001	-0.010	22.488	-0.044	-0.044	0.000	0.000	0.000	0.000
84	B	131	GLY	0	0.052	0.028	24.267	0.035	0.035	0.000	0.000	0.000	0.000
85	B	132	GLU	-1	-0.855	-0.934	24.892	0.155	0.155	0.000	0.000	0.000	0.000
86	B	133	SER	0	-0.050	-0.015	27.792	-0.024	-0.024	0.000	0.000	0.000	0.000
87	B	134	ARG	1	0.757	0.854	23.224	-0.405	-0.405	0.000	0.000	0.000	0.000
88	B	135	PRO	0	0.041	0.025	29.484	-0.013	-0.013	0.000	0.000	0.000	0.000
89	B	136	PHE	0	0.003	0.018	25.273	0.025	0.025	0.000	0.000	0.000	0.000
90	B	137	GLN	0	0.013	0.014	21.714	-0.031	-0.031	0.000	0.000	0.000	0.000
91	B	138	GLU	-1	-0.904	-0.953	26.532	0.186	0.186	0.000	0.000	0.000	0.000
92	B	139	ARG	1	0.815	0.888	23.563	-0.148	-0.148	0.000	0.000	0.000	0.000
93	B	140	PRO	0	0.050	0.037	28.215	0.001	0.001	0.000	0.000	0.000	0.000
94	B	141	LEU	0	0.045	0.034	31.336	-0.008	-0.008	0.000	0.000	0.000	0.000
95	B	142	PRO	0	0.026	0.011	31.721	0.011	0.011	0.000	0.000	0.000	0.000
96	B	143	SER	0	0.009	0.012	29.436	-0.014	-0.014	0.000	0.000	0.000	0.000
97	B	144	ARG	1	0.892	0.938	31.009	-0.059	-0.059	0.000	0.000	0.000	0.000
98	B	145	SER	0	0.024	0.005	33.966	-0.006	-0.006	0.000	0.000	0.000	0.000
99	B	146	TYR	0	-0.049	-0.020	34.553	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	147	LEU	0	0.016	0.011	31.909	0.002	0.002	0.000	0.000	0.000	0.000
101	B	148	PHE	0	-0.015	-0.019	35.887	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	149	SER	0	0.001	0.008	35.041	0.003	0.003	0.000	0.000	0.000	0.000
103	B	150	LEU	0	0.037	0.015	36.767	0.002	0.002	0.000	0.000	0.000	0.000
104	B	151	PRO	0	-0.019	-0.001	38.552	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	152	VAL	0	0.021	0.001	37.841	0.004	0.004	0.000	0.000	0.000	0.000
106	B	153	ASP	-1	-0.841	-0.926	40.643	-0.063	-0.063	0.000	0.000	0.000	0.000
107	B	154	GLY	0	-0.018	-0.007	43.691	0.000	0.000	0.000	0.000	0.000	0.000
108	B	155	LYS	1	0.837	0.922	46.322	0.055	0.055	0.000	0.000	0.000	0.000
109	B	156	PRO	0	0.020	0.010	47.326	0.001	0.001	0.000	0.000	0.000	0.000
110	B	157	MET	0	0.031	0.026	42.994	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	158	THR	0	-0.059	-0.039	48.367	0.004	0.004	0.000	0.000	0.000	0.000
112	B	159	LEU	0	0.015	0.017	43.693	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	160	TYR	0	0.026	0.006	47.393	0.002	0.002	0.000	0.000	0.000	0.000
114	B	161	VAL	0	0.041	0.016	44.676	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	162	ARG	1	0.912	0.963	47.325	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	163	MET	0	0.027	0.016	46.361	0.001	0.001	0.000	0.000	0.000	0.000
117	B	164	THR	0	-0.043	-0.045	48.185	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	165	SER	0	-0.033	-0.026	48.109	0.002	0.002	0.000	0.000	0.000	0.000
119	B	166	ASN	0	0.014	0.012	49.520	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	167	HIS	0	0.041	0.033	47.180	0.002	0.002	0.000	0.000	0.000	0.000
121	B	168	PRO	0	0.020	0.017	50.070	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	169	LEU	0	-0.007	-0.006	48.984	0.002	0.002	0.000	0.000	0.000	0.000
123	B	170	MET	0	-0.020	0.003	44.561	0.001	0.001	0.000	0.000	0.000	0.000
124	B	171	ALA	0	-0.017	-0.016	44.380	0.000	0.000	0.000	0.000	0.000	0.000
125	B	172	TRP	0	0.013	0.001	42.050	0.001	0.001	0.000	0.000	0.000	0.000
126	B	173	PHE	0	-0.050	-0.029	41.417	0.000	0.000	0.000	0.000	0.000	0.000
127	B	174	ASP	-1	-0.841	-0.912	40.838	0.016	0.016	0.000	0.000	0.000	0.000
128	B	175	GLN	0	-0.083	-0.037	40.328	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	176	ILE	0	-0.029	-0.012	34.186	0.003	0.003	0.000	0.000	0.000	0.000
130	B	177	ASP	-1	-0.801	-0.899	34.043	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	178	GLU	-1	-0.917	-0.969	29.408	-0.037	-0.037	0.000	0.000	0.000	0.000
132	B	179	ALA	0	-0.019	-0.013	29.950	0.011	0.011	0.000	0.000	0.000	0.000
133	B	180	GLY	0	0.010	0.006	31.231	0.015	0.015	0.000	0.000	0.000	0.000
134	B	181	LEU	0	-0.075	-0.029	29.253	0.009	0.009	0.000	0.000	0.000	0.000
135	B	182	VAL	0	-0.067	-0.038	25.169	0.012	0.012	0.000	0.000	0.000	0.000
136	B	183	GLY	0	-0.016	-0.005	27.049	0.023	0.023	0.000	0.000	0.000	0.000
137	B	184	LEU	0	-0.052	-0.034	28.597	-0.013	-0.013	0.000	0.000	0.000	0.000
138	B	185	GLU	-1	-0.852	-0.892	22.980	0.237	0.237	0.000	0.000	0.000	0.000

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